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-567313
|
mp-567313
|
Te
|
# generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50673972
_cell_length_b 4.50673972
_cell_length_c 5.96212700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999583
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te3
_cell_volume 104.87134197
_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
Te Te0 1 0.00000000 0.26910800 0.33333300 1
Te Te1 1 0.26910800 0.00000000 0.66666700 1
Te Te2 1 0.73089200 0.73089200 0.00000000 1
|
# generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50673972
_cell_length_b 4.50673972
_cell_length_c 5.96212700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te3
_cell_volume 104.87133776
_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
Te Te0 1 0.00000000 0.26910800 0.33333333 1.0
Te Te1 1 0.26910800 0.00000000 0.66666667 1.0
Te Te2 1 0.73089200 0.73089200 0.00000000 1.0
|
[
[
3.900340109551696,
1.0503153387209165,
3.974751333333335
],
[
1.6469701075228604,
2.852635665043061,
1.987375666666668
],
[
-1.0405702130168835,
3.902951003763978,
5.962127000000001
]
] |
[
[
4.506740004057672,
0,
1.2766555397287477e-15
],
[
-2.2533700020288356,
3.902951003763978,
2.7595821863441194e-16
],
[
0,
0,
5.962127
]
] |
[
52,
52,
52
] |
[
1,
1,
1
] | 0.000019
| 0.5789
| 0
| 154
| 154
|
[
"Te"
] |
mp-1221677
|
mp-1221677
|
MnH6(NCl)2
|
# generated using pymatgen
data_MnH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86215794
_cell_length_b 5.86215794
_cell_length_c 3.82911084
_cell_angle_alpha 88.68909520
_cell_angle_beta 88.68909520
_cell_angle_gamma 90.23387337
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnH6(NCl)2
_chemical_formula_sum 'Mn1 H6 N2 Cl2'
_cell_volume 131.51672810
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00083600 0.99916400 0.00000000 1
H H1 1 0.60053200 0.79696000 0.20207100 1
H H2 1 0.20304000 0.39946800 0.79792900 1
H H3 1 0.64528200 0.71422700 0.80289900 1
H H4 1 0.41477800 0.22472700 0.87396400 1
H H5 1 0.28577300 0.35471800 0.19710100 1
H H6 1 0.77527300 0.58522200 0.12603600 1
N N7 1 0.25730000 0.27393800 0.96741500 1
N N8 1 0.72606200 0.74270000 0.03258500 1
Cl Cl9 1 0.21698900 0.78301100 0.50000000 1
Cl Cl10 1 0.78413500 0.21586500 0.50000000 1
|
# generated using pymatgen
data_MnH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27340600
_cell_length_b 8.30724600
_cell_length_c 3.82911084
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.85785812
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnH6(NCl)2
_chemical_formula_sum 'Mn2 H12 N4 Cl4'
_cell_volume 263.03345587
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49916400 0.00000000 1.0
Mn Mn1 1 0.00000000 0.99916400 0.00000000 1.0
H H2 1 0.69874600 0.09821400 0.79792900 1.0
H H3 1 0.30125400 0.09821400 0.20207100 1.0
H H4 1 0.67975450 0.03447250 0.19710100 1.0
H H5 1 0.31975250 0.90497450 0.12603600 1.0
H H6 1 0.32024550 0.03447250 0.80289900 1.0
H H7 1 0.68024750 0.90497450 0.87396400 1.0
H H8 1 0.19874600 0.59821400 0.79792900 1.0
H H9 1 0.80125400 0.59821400 0.20207100 1.0
H H10 1 0.17975450 0.53447250 0.19710100 1.0
H H11 1 0.81975250 0.40497450 0.12603600 1.0
H H12 1 0.82024550 0.53447250 0.80289900 1.0
H H13 1 0.18024750 0.40497450 0.87396400 1.0
N N14 1 0.26561900 0.00831900 0.03258500 1.0
N N15 1 0.73438100 0.00831900 0.96741500 1.0
N N16 1 0.76561900 0.50831900 0.03258500 1.0
N N17 1 0.23438100 0.50831900 0.96741500 1.0
Cl Cl18 1 0.50000000 0.28301100 0.50000000 1.0
Cl Cl19 1 0.50000000 0.71586500 0.50000000 1.0
Cl Cl20 1 0.00000000 0.78301100 0.50000000 1.0
Cl Cl21 1 0.00000000 0.21586500 0.50000000 1.0
|
[
[
3.693526429066103,
5.855662015109411,
-0.10660857532502507
],
[
2.947212518612496,
4.670633048790385,
3.4314441211230173
],
[
0.7197434685013757,
2.3411067591023356,
1.1629922991873793
],
[
0.6583213568617674,
4.18577121880447,
3.748388434398509
],
[
0.4522099367734622,
1.3170263917329814,
2.415075911672323
],
[
3.025805931915846,
2.07884663446199,
1.596423936345975
],
[
3.266802775517109,
3.429729489659715,
4.45420928806604
],
[
0.0878408869238413,
1.6054304809771387,
1.4989238526666053
],
[
3.6033318845936306,
4.352638984813063,
4.15377203854222
],
[
1.8085867921139636,
4.588884077201375,
1.2094871047343345
],
[
1.8849784290646499,
1.2650900962120262,
4.547757452819104
]
] |
[
[
3.828108659289353,
0,
-0.08760089999181293
],
[
-0.13469483510539826,
5.860561444476994,
-0.023928443549859815
],
[
0,
0,
5.862157940000001
]
] |
[
25,
1,
1,
1,
1,
1,
1,
7,
7,
17,
17
] |
[
1,
1,
1
] | -0.786911
| 1.56
| 0
| 5
| 5
|
[
"Cl",
"H",
"Mn",
"N"
] |
mp-1039075
|
mp-1039075
|
Mg3Bi
|
# generated using pymatgen
data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56347158
_cell_length_b 6.56347158
_cell_length_c 5.32346600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999573
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Bi
_chemical_formula_sum 'Mg6 Bi2'
_cell_volume 198.60599455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67844500 0.83922300 0.75000000 1
Mg Mg1 1 0.16077700 0.32155500 0.75000000 1
Mg Mg2 1 0.16077700 0.83922300 0.75000000 1
Mg Mg3 1 0.83922300 0.67844500 0.25000000 1
Mg Mg4 1 0.83922300 0.16077700 0.25000000 1
Mg Mg5 1 0.32155500 0.16077700 0.25000000 1
Bi Bi6 1 0.66666700 0.33333300 0.75000000 1
Bi Bi7 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56347158
_cell_length_b 6.56347158
_cell_length_c 5.32346600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Bi
_chemical_formula_sum 'Mg6 Bi2'
_cell_volume 198.60598622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67844500 0.83922250 0.75000000 1.0
Mg Mg1 1 0.16077750 0.32155500 0.75000000 1.0
Mg Mg2 1 0.16077750 0.83922250 0.75000000 1.0
Mg Mg3 1 0.83922250 0.67844500 0.25000000 1.0
Mg Mg4 1 0.83922250 0.16077750 0.25000000 1.0
Mg Mg5 1 0.32155500 0.16077750 0.25000000 1.0
Bi Bi6 1 0.66666667 0.33333333 0.75000000 1.0
Bi Bi7 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
1.3308665000000006,
1.8277615057486656,
0.0000031455208454281276
],
[
1.3308665000000017,
4.770255459062717,
-1.698846676707878
],
[
1.330866500000001,
4.770255459062717,
1.6988525291675634
],
[
3.9925995000000003,
0.9138779108076468,
4.98058204309467
],
[
3.9925995000000003,
0.9138779108076468,
1.5828828372192294
],
[
3.992599500000001,
3.8563718641216997,
3.281732220865947
],
[
1.3308665,
1.8947111232901221,
3.2817356487955975
],
[
3.992599500000001,
3.7894222465802434,
-2.824088059435731e-7
]
] |
[
[
5.323466,
0,
3.259682798634882e-16
],
[
2.176209510041184e-15,
5.6841333698703655,
-3.2817362136132093
],
[
0,
0,
6.563471580000001
]
] |
[
12,
12,
12,
12,
12,
12,
83,
83
] |
[
1,
1,
1
] | -0.073149
| 0
| 0.059045
| 194
| 194
|
[
"Mg",
"Bi"
] |
mp-16431
|
mp-16431
|
Nd(FeP3)4
|
# generated using pymatgen
data_Nd(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76454175
_cell_length_b 6.76454175
_cell_length_c 6.76454175
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(FeP3)4
_chemical_formula_sum 'Nd1 Fe4 P12'
_cell_volume 238.28310672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.50000000 0.00000000 0.00000000 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
P P5 1 0.15158200 0.79843400 0.64685200 1
P P6 1 0.15158200 0.50473000 0.35314800 1
P P7 1 0.84841800 0.49527000 0.64685200 1
P P8 1 0.35314800 0.15158200 0.50473000 1
P P9 1 0.79843400 0.64685200 0.15158200 1
P P10 1 0.84841800 0.20156600 0.35314800 1
P P11 1 0.64685200 0.15158200 0.79843400 1
P P12 1 0.49527000 0.64685200 0.84841800 1
P P13 1 0.64685200 0.84841800 0.49527000 1
P P14 1 0.50473000 0.35314800 0.15158200 1
P P15 1 0.35314800 0.84841800 0.20156600 1
P P16 1 0.20156600 0.35314800 0.84841800 1
|
# generated using pymatgen
data_Nd(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81102000
_cell_length_b 7.81102000
_cell_length_c 7.81102000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(FeP3)4
_chemical_formula_sum 'Nd2 Fe8 P24'
_cell_volume 476.56621364
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe2 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.75000000 1.0
P P10 1 0.00000000 0.15158200 0.64685200 1.0
P P11 1 0.00000000 0.15158200 0.35314800 1.0
P P12 1 0.50000000 0.34841800 0.14685200 1.0
P P13 1 0.35314800 0.00000000 0.15158200 1.0
P P14 1 0.15158200 0.64685200 0.00000000 1.0
P P15 1 0.50000000 0.34841800 0.85314800 1.0
P P16 1 0.64685200 0.00000000 0.15158200 1.0
P P17 1 0.34841800 0.14685200 0.50000000 1.0
P P18 1 0.14685200 0.50000000 0.34841800 1.0
P P19 1 0.15158200 0.35314800 0.00000000 1.0
P P20 1 0.85314800 0.50000000 0.34841800 1.0
P P21 1 0.34841800 0.85314800 0.50000000 1.0
P P22 1 0.50000000 0.65158200 0.14685200 1.0
P P23 1 0.50000000 0.65158200 0.85314800 1.0
P P24 1 0.00000000 0.84841800 0.64685200 1.0
P P25 1 0.85314800 0.50000000 0.65158200 1.0
P P26 1 0.65158200 0.14685200 0.50000000 1.0
P P27 1 0.00000000 0.84841800 0.35314800 1.0
P P28 1 0.14685200 0.50000000 0.65158200 1.0
P P29 1 0.84841800 0.64685200 0.00000000 1.0
P P30 1 0.64685200 0.00000000 0.84841800 1.0
P P31 1 0.65158200 0.85314800 0.50000000 1.0
P P32 1 0.35314800 0.00000000 0.84841800 1.0
P P33 1 0.84841800 0.35314800 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.4210662853715253e-17,
4.19340981382592e-17,
3.382270875
],
[
3.1888355626482277,
5.407437752331065e-16,
-1.1274236254998646
],
[
4.7832533439723415,
2.7616126051324033,
-3.382270875749798
],
[
1.5944177813241136,
2.761612605132403,
1.1274236247500675
],
[
1.7688917302988487,
0.8372215238223605,
2.2761781047077183
],
[
3.6420392504829193,
0.8372215238223601,
3.600693417842093
],
[
-0.4532036878346926,
4.686003686442446,
-1.345846168341959
],
[
1.0959645168554437,
3.5727092737102097,
3.1638483314152026
],
[
3.8315963916689806,
2.735487749887851,
1.3458461678123792
],
[
1.4199438323493778,
4.686003686442446,
-0.02133085520758382
],
[
0.15939075676340883,
1.9505159365545957,
4.488363644990015
],
[
-1.579334589112789,
4.40993079753257,
2.2335163952625674
],
[
2.092871045792783,
1.9505159365545963,
-0.9090010819150676
],
[
4.768170151761016,
1.1132944127322362,
0.02133085423756675
],
[
3.029444805884818,
3.5727092737102106,
-2.23351639548988
],
[
-0.6427608290207533,
2.7877374603769556,
0.9090010816877556
]
] |
[
[
6.377671125296456,
0,
-2.2548472509997297
],
[
-3.188835562648229,
5.523225210264806,
-2.254847249500136
],
[
0,
0,
6.76454175
]
] |
[
60,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.594293
| 0
| 0
| 204
| 204
|
[
"Fe",
"Nd",
"P"
] |
mp-902
|
mp-902
|
BaZn
|
# generated using pymatgen
data_BaZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12149200
_cell_length_b 4.12149200
_cell_length_c 4.12149200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZn
_chemical_formula_sum 'Ba1 Zn1'
_cell_volume 70.01053293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12149200
_cell_length_b 4.12149200
_cell_length_c 4.12149200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZn
_chemical_formula_sum 'Ba1 Zn1'
_cell_volume 70.01053293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.060746,
2.060746,
2.0607460000000004
]
] |
[
[
4.121492,
0,
2.5236859927557114e-16
],
[
-2.5236859927557114e-16,
4.121492,
2.5236859927557114e-16
],
[
0,
0,
4.121492
]
] |
[
56,
30
] |
[
1,
1,
1
] | -0.167381
| 0
| 0.00169
| 221
| 221
|
[
"Ba",
"Zn"
] |
mp-1079254
|
mp-1079254
|
Co2As
|
# generated using pymatgen
data_Co2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98709443
_cell_length_b 5.98709443
_cell_length_c 3.53920200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000480
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2As
_chemical_formula_sum 'Co6 As3'
_cell_volume 109.86723073
_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
Co Co0 1 0.74418800 0.74418800 0.00000000 1
Co Co1 1 0.25581200 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.25581200 0.00000000 1
Co Co3 1 0.40229900 0.40229900 0.50000000 1
Co Co4 1 0.59770100 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.59770100 0.50000000 1
As As6 1 0.66666700 0.33333300 0.00000000 1
As As7 1 0.33333300 0.66666700 0.00000000 1
As As8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Co2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98709443
_cell_length_b 5.98709443
_cell_length_c 3.53920200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2As
_chemical_formula_sum 'Co6 As3'
_cell_volume 109.86723589
_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
Co Co0 1 0.74418800 0.74418800 0.00000000 1.0
Co Co1 1 0.25581200 0.00000000 0.00000000 1.0
Co Co2 1 0.00000000 0.25581200 0.00000000 1.0
Co Co3 1 0.40229900 0.40229900 0.50000000 1.0
Co Co4 1 0.59770100 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.59770100 0.50000000 1.0
As As6 1 0.66666667 0.33333333 0.00000000 1.0
As As7 1 0.33333333 0.66666667 0.00000000 1.0
As As8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.5392020000000004,
1.32637898341842,
5.221309240954888
],
[
3.5392020000000013,
3.8585966370310505,
2.2277622380934616
],
[
3.4262434650718063e-32,
7.399530472430729e-17,
1.53157060032716
],
[
1.769601000000001,
3.0990651133182685,
4.197848525673961
],
[
1.7696010000000009,
2.085910507131201,
1.2043012257961179
],
[
1.769601,
2.338854954154919e-17,
3.57849232790543
],
[
3.5392020000000004,
1.7283252068164903,
2.9935473597918367
],
[
3.5392020000000013,
3.4566504136329805,
2.8958367193172614e-7
],
[
1.769601,
0,
1.0835681002089777e-16
]
] |
[
[
3.539202,
0,
2.1671362004179554e-16
],
[
1.985103536515218e-15,
5.18497562044947,
-2.993546780624492
],
[
0,
0,
5.987094430000001
]
] |
[
27,
27,
27,
27,
27,
27,
33,
33,
33
] |
[
1,
1,
1
] | -0.12902
| 0
| 0.07119
| 189
| 189
|
[
"As",
"Co"
] |
mp-1105754
|
mp-1105754
|
Er3Ge3Ru2
|
# generated using pymatgen
data_Er3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78031748
_cell_length_b 5.78031748
_cell_length_c 13.86009800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.90468755
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ge3Ru2
_chemical_formula_sum 'Er6 Ge6 Ru4'
_cell_volume 316.39270766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92259400 0.07740600 0.38623200 1
Er Er1 1 0.07740600 0.92259400 0.61376800 1
Er Er2 1 0.92259400 0.07740600 0.11376800 1
Er Er3 1 0.07740600 0.92259400 0.88623200 1
Er Er4 1 0.64568700 0.35431300 0.25000000 1
Er Er5 1 0.35431300 0.64568700 0.75000000 1
Ge Ge6 1 0.61454800 0.38545200 0.45954700 1
Ge Ge7 1 0.38545200 0.61454800 0.54045300 1
Ge Ge8 1 0.61454800 0.38545200 0.04045300 1
Ge Ge9 1 0.38545200 0.61454800 0.95954700 1
Ge Ge10 1 0.33797700 0.66202300 0.25000000 1
Ge Ge11 1 0.66202300 0.33797700 0.75000000 1
Ru Ru12 1 0.78699600 0.21300400 0.91682400 1
Ru Ru13 1 0.21300400 0.78699600 0.08317600 1
Ru Ru14 1 0.78699600 0.21300400 0.58317600 1
Ru Ru15 1 0.21300400 0.78699600 0.41682400 1
|
# generated using pymatgen
data_Er3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24593200
_cell_length_b 10.75269000
_cell_length_c 13.86009800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ge3Ru2
_chemical_formula_sum 'Er12 Ge12 Ru8'
_cell_volume 632.78541485
_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 0.07740600 0.88623200 1.0
Er Er1 1 0.50000000 0.42259400 0.11376800 1.0
Er Er2 1 0.00000000 0.07740600 0.61376800 1.0
Er Er3 1 0.50000000 0.42259400 0.38623200 1.0
Er Er4 1 0.00000000 0.35431300 0.75000000 1.0
Er Er5 1 0.50000000 0.14568700 0.25000000 1.0
Er Er6 1 0.50000000 0.57740600 0.88623200 1.0
Er Er7 1 0.00000000 0.92259400 0.11376800 1.0
Er Er8 1 0.50000000 0.57740600 0.61376800 1.0
Er Er9 1 0.00000000 0.92259400 0.38623200 1.0
Er Er10 1 0.50000000 0.85431300 0.75000000 1.0
Er Er11 1 0.00000000 0.64568700 0.25000000 1.0
Ge Ge12 1 0.00000000 0.38545200 0.95954700 1.0
Ge Ge13 1 0.50000000 0.11454800 0.04045300 1.0
Ge Ge14 1 0.00000000 0.38545200 0.54045300 1.0
Ge Ge15 1 0.50000000 0.11454800 0.45954700 1.0
Ge Ge16 1 0.50000000 0.16202300 0.75000000 1.0
Ge Ge17 1 0.00000000 0.33797700 0.25000000 1.0
Ge Ge18 1 0.50000000 0.88545200 0.95954700 1.0
Ge Ge19 1 0.00000000 0.61454800 0.04045300 1.0
Ge Ge20 1 0.50000000 0.88545200 0.54045300 1.0
Ge Ge21 1 0.00000000 0.61454800 0.45954700 1.0
Ge Ge22 1 0.00000000 0.66202300 0.75000000 1.0
Ge Ge23 1 0.50000000 0.83797700 0.25000000 1.0
Ru Ru24 1 0.00000000 0.21300400 0.41682400 1.0
Ru Ru25 1 0.50000000 0.28699600 0.58317600 1.0
Ru Ru26 1 0.00000000 0.21300400 0.08317600 1.0
Ru Ru27 1 0.50000000 0.28699600 0.91682400 1.0
Ru Ru28 1 0.50000000 0.71300400 0.41682400 1.0
Ru Ru29 1 0.00000000 0.78699600 0.58317600 1.0
Ru Ru30 1 0.50000000 0.71300400 0.08317600 1.0
Ru Ru31 1 0.00000000 0.78699600 0.91682400 1.0
|
[
[
-6.169518703399207e-16,
0.8323227218018622,
8.506884629263999
],
[
2.1229659992695185,
4.544022276013952,
5.353213370736002
],
[
-6.169518703399207e-16,
0.8323227218018622,
12.283262370736
],
[
2.1229659992695185,
4.544022276013952,
1.5768356292640011
],
[
-6.985086752030457e-17,
3.8098178504222293,
10.3950735
],
[
2.122965999269518,
1.5665271473935856,
3.465024500000001
],
[
-1.8079129592179993e-16,
4.144645864196203,
7.490731544394002
],
[
2.122965999269518,
1.2316991336196117,
6.369366455606002
],
[
-1.8079129592179993e-16,
4.144645864196203,
13.299415455606002
],
[
2.122965999269518,
1.2316991336196117,
0.5606825443940003
],
[
2.122965999269518,
1.7421830911622234,
10.395073500000002
],
[
-8.204569817104365e-17,
3.634161906653592,
3.4650245000000006
],
[
-4.96725277518242e-16,
2.2903659798295197,
1.1528275112480009
],
[
2.122965999269519,
3.0859790179862947,
12.707270488752002
],
[
-4.96725277518242e-16,
2.2903659798295197,
5.777221488752001
],
[
2.122965999269519,
3.0859790179862947,
8.082876511248001
]
] |
[
[
4.245931998539037,
0,
1.202774644724557e-15
],
[
-2.122965999269518,
5.376344997815814,
3.5394236499687474e-16
],
[
0,
0,
13.860098
]
] |
[
68,
68,
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.783579
| 0
| 0
| 63
| 63
|
[
"Er",
"Ge",
"Ru"
] |
mp-4297
|
mp-4297
|
U(GePd)2
|
# generated using pymatgen
data_U(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06520770
_cell_length_b 6.06520770
_cell_length_c 6.06520770
_cell_angle_alpha 139.76246500
_cell_angle_beta 139.76246500
_cell_angle_gamma 58.21413973
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(GePd)2
_chemical_formula_sum 'U1 Ge2 Pd2'
_cell_volume 92.25707762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.61449800 0.61449800 0.00000000 1
Ge Ge2 1 0.38550200 0.38550200 0.00000000 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_U(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17246600
_cell_length_b 4.17246600
_cell_length_c 10.59849200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(GePd)2
_chemical_formula_sum 'U2 Ge4 Pd4'
_cell_volume 184.51415534
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.88550200 1.0
Ge Ge3 1 0.00000000 0.00000000 0.61449800 1.0
Ge Ge4 1 0.00000000 0.00000000 0.38550200 1.0
Ge Ge5 1 0.50000000 0.50000000 0.11449800 1.0
Pd Pd6 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0844572302718687,
2.3857480933329884,
-0.3749366601747888
],
[
1.3076729805211178,
1.4966861755059475,
3.5697607907506597
],
[
2.8069670250691963,
0.9706085672097342,
1.597412065283046
],
[
0.5851631857237903,
2.9118257016292035,
1.5974120652928252
]
] |
[
[
3.9178689447418993,
0,
-1.4351917847218436
],
[
-0.5257387339489125,
3.882434268838938,
-1.4351917847022848
],
[
0,
0,
6.0652077
]
] |
[
92,
32,
32,
46,
46
] |
[
1,
1,
1
] | -0.455808
| 0
| 0.011074
| 139
| 139
|
[
"Ge",
"Pd",
"U"
] |
mp-865937
|
mp-865937
|
KNpAgS3
|
# generated using pymatgen
data_KNpAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35904143
_cell_length_b 7.35904143
_cell_length_c 10.41709100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.67688761
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNpAgS3
_chemical_formula_sum 'K2 Np2 Ag2 S6'
_cell_volume 301.64329381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73938300 0.26061700 0.25000000 1
K K1 1 0.26061700 0.73938300 0.75000000 1
Np Np2 1 0.00000000 0.00000000 0.50000000 1
Np Np3 1 0.00000000 0.00000000 0.00000000 1
Ag Ag4 1 0.45313100 0.54686900 0.25000000 1
Ag Ag5 1 0.54686900 0.45313100 0.75000000 1
S S6 1 0.37576300 0.62423700 0.46272700 1
S S7 1 0.06179400 0.93820600 0.25000000 1
S S8 1 0.37576300 0.62423700 0.03727300 1
S S9 1 0.62423700 0.37576300 0.96272700 1
S S10 1 0.93820600 0.06179400 0.75000000 1
S S11 1 0.62423700 0.37576300 0.53727300 1
|
# generated using pymatgen
data_KNpAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09673000
_cell_length_b 14.13643400
_cell_length_c 10.41709100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNpAgS3
_chemical_formula_sum 'K4 Np4 Ag4 S12'
_cell_volume 603.28658809
_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 0.26061700 0.75000000 1.0
K K1 1 0.50000000 0.23938300 0.25000000 1.0
K K2 1 0.50000000 0.76061700 0.75000000 1.0
K K3 1 0.00000000 0.73938300 0.25000000 1.0
Np Np4 1 0.00000000 0.00000000 0.00000000 1.0
Np Np5 1 0.00000000 0.00000000 0.50000000 1.0
Np Np6 1 0.50000000 0.50000000 0.00000000 1.0
Np Np7 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag8 1 0.50000000 0.04686900 0.75000000 1.0
Ag Ag9 1 0.00000000 0.45313100 0.25000000 1.0
Ag Ag10 1 0.00000000 0.54686900 0.75000000 1.0
Ag Ag11 1 0.50000000 0.95313100 0.25000000 1.0
S S12 1 0.50000000 0.12423700 0.96272700 1.0
S S13 1 0.50000000 0.43820600 0.75000000 1.0
S S14 1 0.50000000 0.12423700 0.53727300 1.0
S S15 1 0.00000000 0.37576300 0.46272700 1.0
S S16 1 0.00000000 0.06179400 0.25000000 1.0
S S17 1 0.00000000 0.37576300 0.03727300 1.0
S S18 1 0.00000000 0.62423700 0.96272700 1.0
S S19 1 0.00000000 0.93820600 0.75000000 1.0
S S20 1 0.00000000 0.62423700 0.53727300 1.0
S S21 1 0.50000000 0.87576300 0.46272700 1.0
S S22 1 0.50000000 0.56179400 0.25000000 1.0
S S23 1 0.50000000 0.87576300 0.03727300 1.0
|
[
[
1.1584173565871586e-15,
3.684195020968505,
7.81281825
],
[
2.048365000940913,
3.3840219813155077,
2.60427275
],
[
0,
0,
5.2085455
],
[
0,
0,
0
],
[
2.048365000940912,
0.662560525360099,
7.81281825
],
[
1.5214029965691424e-15,
6.405656476923914,
2.6042727499999994
],
[
2.048365000940912,
1.756268151425518,
5.596821732842999
],
[
2.048365000940913,
6.194670199405736,
7.812818250000001
],
[
2.048365000940912,
1.756268151425518,
10.028814767157
],
[
8.958435272254095e-16,
5.311948850858494,
0.3882762328429996
],
[
-6.40175965886066e-17,
0.873546802878276,
2.604272749999999
],
[
8.958435272254095e-16,
5.311948850858494,
4.820269267157
]
] |
[
[
4.096730001881824,
0,
1.1605091589411477e-15
],
[
-2.0483650009409105,
7.068217002284013,
4.506113266021131e-16
],
[
0,
0,
10.417091
]
] |
[
19,
19,
93,
93,
47,
47,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.331121
| 0
| 0
| 63
| 63
|
[
"Ag",
"K",
"Np",
"S"
] |
mp-1224259
|
mp-1224259
|
HfTiMo4
|
# generated using pymatgen
data_HfTiMo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31308297
_cell_length_b 5.31308297
_cell_length_c 5.31308297
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTiMo4
_chemical_formula_sum 'Hf1 Ti1 Mo4'
_cell_volume 106.05344905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 0.62508800 0.62508800 0.12473600 1
Mo Mo3 1 0.62508800 0.12473600 0.62508800 1
Mo Mo4 1 0.12473600 0.62508800 0.62508800 1
Mo Mo5 1 0.62508800 0.62508800 0.62508800 1
|
# generated using pymatgen
data_HfTiMo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51383399
_cell_length_b 7.51383399
_cell_length_c 7.51383399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTiMo4
_chemical_formula_sum 'Hf4 Ti4 Mo16'
_cell_volume 424.21379520
_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 0.75000000 0.25000000 0.25000000 1.0
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf2 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf3 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo8 1 0.62508800 0.12508800 0.87491200 1.0
Mo Mo9 1 0.87491200 0.87491200 0.37491200 1.0
Mo Mo10 1 0.87491200 0.12508800 0.62508800 1.0
Mo Mo11 1 0.62508800 0.87491200 0.12508800 1.0
Mo Mo12 1 0.62508800 0.62508800 0.37491200 1.0
Mo Mo13 1 0.87491200 0.37491200 0.87491200 1.0
Mo Mo14 1 0.87491200 0.62508800 0.12508800 1.0
Mo Mo15 1 0.62508800 0.37491200 0.62508800 1.0
Mo Mo16 1 0.12508800 0.12508800 0.37491200 1.0
Mo Mo17 1 0.37491200 0.87491200 0.87491200 1.0
Mo Mo18 1 0.37491200 0.12508800 0.12508800 1.0
Mo Mo19 1 0.12508800 0.87491200 0.62508800 1.0
Mo Mo20 1 0.12508800 0.62508800 0.87491200 1.0
Mo Mo21 1 0.37491200 0.37491200 0.37491200 1.0
Mo Mo22 1 0.37491200 0.62508800 0.62508800 1.0
Mo Mo23 1 0.12508800 0.37491200 0.12508800 1.0
|
[
[
4.601264824434474,
3.2535855593927465,
7.969624454999998
],
[
0,
0,
0
],
[
3.0675098829563145,
3.7969950814084426,
5.313082969999998
],
[
2.300092530477836,
1.6264110256574045,
3.983877124897279
],
[
2.300092530477836,
1.6264110256574045,
6.642288815102718
],
[
4.602344587913274,
1.6264110256574045,
5.313082969999998
]
] |
[
[
4.601264824434474,
0,
2.656541484999999
],
[
1.533754941478157,
4.338114079190328,
2.656541484999999
],
[
0,
0,
5.313082969999999
]
] |
[
72,
22,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.079131
| 0
| 0.071766
| 216
| 216
|
[
"Hf",
"Mo",
"Ti"
] |
mp-1079534
|
mp-1079534
|
EuP3
|
# generated using pymatgen
data_EuP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77276093
_cell_length_b 5.77276093
_cell_length_c 5.51623798
_cell_angle_alpha 72.40621065
_cell_angle_beta 72.40621065
_cell_angle_gamma 77.64977870
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuP3
_chemical_formula_sum 'Eu2 P6'
_cell_volume 165.50648358
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.16424400 0.16424400 0.65560800 1
Eu Eu1 1 0.83575600 0.83575600 0.34439200 1
P P2 1 0.90137200 0.37647900 0.18587000 1
P P3 1 0.37647900 0.90137200 0.18587000 1
P P4 1 0.09862800 0.62352100 0.81413000 1
P P5 1 0.62352100 0.09862800 0.81413000 1
P P6 1 0.50451600 0.50451600 0.20487500 1
P P7 1 0.49548400 0.49548400 0.79512500 1
|
# generated using pymatgen
data_EuP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99472000
_cell_length_b 7.23837600
_cell_length_c 5.51623798
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.82923910
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuP3
_chemical_formula_sum 'Eu4 P12'
_cell_volume 331.01296695
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.66424400 0.50000000 0.34439200 1.0
Eu Eu1 1 0.33575600 0.50000000 0.65560800 1.0
Eu Eu2 1 0.16424400 0.00000000 0.34439200 1.0
Eu Eu3 1 0.83575600 0.00000000 0.65560800 1.0
P P4 1 0.13892550 0.23755350 0.81413000 1.0
P P5 1 0.13892550 0.76244650 0.81413000 1.0
P P6 1 0.86107450 0.76244650 0.18587000 1.0
P P7 1 0.86107450 0.23755350 0.18587000 1.0
P P8 1 0.00451600 0.50000000 0.79512500 1.0
P P9 1 0.99548400 0.50000000 0.20487500 1.0
P P10 1 0.63892550 0.73755350 0.81413000 1.0
P P11 1 0.63892550 0.26244650 0.81413000 1.0
P P12 1 0.36107450 0.26244650 0.18587000 1.0
P P13 1 0.36107450 0.73755350 0.18587000 1.0
P P14 1 0.50451600 0.00000000 0.79512500 1.0
P P15 1 0.49548400 0.00000000 0.20487500 1.0
|
[
[
3.0135466086118656,
4.556939217256653,
6.43077197444823
],
[
3.6836717135600114,
0.8955364063184729,
2.2440801203723044
],
[
5.178117906793398,
3.399733053287187,
2.6966872009899774
],
[
4.422791111099591,
0.5377667658019679,
5.078674772362211
],
[
1.5191004153784784,
2.0527425702879403,
5.978164893830558
],
[
2.2744272110722847,
4.91470885777316,
3.596177322458323
],
[
4.893939026293969,
2.7016144318714987,
4.797864122467887
],
[
1.8032792958779065,
2.7508611917036285,
3.876987972352647
]
] |
[
[
5.258207331943758,
0,
1.6673743149897018
],
[
1.4390109902281174,
5.452475623575127,
1.2347168498308327
],
[
0,
0,
5.77276093
]
] |
[
63,
63,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.674729
| 0
| 0
| 12
| 12
|
[
"Eu",
"P"
] |
mp-1185305
|
mp-1185305
|
LiGePt2
|
# generated using pymatgen
data_LiGePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31137995
_cell_length_b 4.31137995
_cell_length_c 4.31137995
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGePt2
_chemical_formula_sum 'Li1 Ge1 Pt2'
_cell_volume 56.66747945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiGePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09721200
_cell_length_b 6.09721200
_cell_length_c 6.09721200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGePt2
_chemical_formula_sum 'Li4 Ge4 Pt8'
_cell_volume 226.66991754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.489176374711256,
1.7601134941276737,
4.311379949999999
],
[
3.733764562066883,
2.6401702411915116,
6.467069925
],
[
1.2445881873556273,
0.8800567470638365,
2.1556899749999996
]
] |
[
[
3.7337645620668827,
0,
2.1556899750000005
],
[
1.2445881873556275,
3.520226988255349,
2.155689975
],
[
0,
0,
4.311379949999999
]
] |
[
3,
32,
78,
78
] |
[
1,
1,
1
] | -0.535013
| 0
| 0.003088
| 225
| 225
|
[
"Ge",
"Li",
"Pt"
] |
mp-567196
|
mp-567196
|
Cs3Sb2Cl9
|
# generated using pymatgen
data_Cs3Sb2Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80929711
_cell_length_b 7.80929711
_cell_length_c 9.57375000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000938
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Sb2Cl9
_chemical_formula_sum 'Cs3 Sb2 Cl9'
_cell_volume 505.63434460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.32567200 1
Cs Cs1 1 0.66666700 0.33333300 0.67432800 1
Cs Cs2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.33333300 0.66666700 0.82005800 1
Sb Sb4 1 0.66666700 0.33333300 0.17994200 1
Cl Cl5 1 0.53012300 0.53012300 0.00000000 1
Cl Cl6 1 0.35597100 0.20333000 0.32529500 1
Cl Cl7 1 0.00000000 0.46987700 0.00000000 1
Cl Cl8 1 0.84735900 0.64402900 0.32529500 1
Cl Cl9 1 0.15264100 0.79667000 0.67470500 1
Cl Cl10 1 0.46987700 0.00000000 0.00000000 1
Cl Cl11 1 0.20333000 0.35597100 0.67470500 1
Cl Cl12 1 0.79667000 0.15264100 0.32529500 1
Cl Cl13 1 0.64402900 0.84735900 0.67470500 1
|
# generated using pymatgen
data_Cs3Sb2Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80929711
_cell_length_b 7.80929711
_cell_length_c 9.57375000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Sb2Cl9
_chemical_formula_sum 'Cs3 Sb2 Cl9'
_cell_volume 505.63439276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.32567200 1.0
Cs Cs1 1 0.66666667 0.33333333 0.67432800 1.0
Cs Cs2 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb3 1 0.33333333 0.66666667 0.82005800 1.0
Sb Sb4 1 0.66666667 0.33333333 0.17994200 1.0
Cl Cl5 1 0.53012300 0.53012300 0.00000000 1.0
Cl Cl6 1 0.35597100 0.20333000 0.32529500 1.0
Cl Cl7 1 0.00000000 0.46987700 0.00000000 1.0
Cl Cl8 1 0.84735900 0.64402900 0.32529500 1.0
Cl Cl9 1 0.15264100 0.79667000 0.67470500 1.0
Cl Cl10 1 0.46987700 0.00000000 0.00000000 1.0
Cl Cl11 1 0.20333000 0.35597100 0.67470500 1.0
Cl Cl12 1 0.79667000 0.15264100 0.32529500 1.0
Cl Cl13 1 0.64402900 0.84735900 0.67470500 1.0
|
[
[
3.904648001404185,
2.2543500008596875,
6.455847690000002
],
[
7.472061487024445e-16,
4.508700001719376,
3.1179023100000007
],
[
0,
0,
0
],
[
3.904648001404185,
2.2543500008596875,
1.7227197225000022
],
[
7.472061487024445e-16,
4.508700001719376,
7.851030277500001
],
[
3.6694085779115886,
3.2126470191753e-16,
9.573750000000002
],
[
1.7207744695708236,
5.730731287135392,
6.459456993750002
],
[
-1.8347042889557927,
3.1778016460618423,
2.2468650534091373e-16
],
[
-1.9186971721139972,
5.387919045554662,
6.459456993750001
],
[
4.102570703947363,
4.355600330110991,
3.1142930062500023
],
[
2.0699437124483913,
3.5852483565172206,
9.573750000000002
],
[
5.625422470975007,
1.0323187154436704,
3.114293006250002
],
[
0.1979227025431775,
2.407449672468071,
6.459456993750001
],
[
1.9859508292901855,
1.3751309570244006,
3.114293006250001
]
] |
[
[
7.809296002808368,
0,
2.212193513357885e-15
],
[
-3.904648001404183,
6.763050002579063,
4.781815354676088e-16
],
[
0,
0,
9.57375
]
] |
[
55,
55,
55,
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.815991
| 2.5094
| 0.000972
| 150
| 150
|
[
"Cl",
"Cs",
"Sb"
] |
mp-1220110
|
mp-1220110
|
Ni(Mo3Se4)2
|
# generated using pymatgen
data_Ni(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77369400
_cell_length_b 6.78962281
_cell_length_c 6.82821481
_cell_angle_alpha 91.53354741
_cell_angle_beta 90.38829805
_cell_angle_gamma 93.15343135
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(Mo3Se4)2
_chemical_formula_sum 'Ni1 Mo6 Se8'
_cell_volume 313.43672342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84074700 0.50474500 0.93881300 1
Mo Mo1 1 0.41663500 0.23067900 0.54441900 1
Mo Mo2 1 0.58575500 0.76272500 0.44461100 1
Mo Mo3 1 0.23511900 0.54768000 0.42136300 1
Mo Mo4 1 0.77101500 0.45201900 0.57123100 1
Mo Mo5 1 0.54411500 0.41693600 0.22768800 1
Mo Mo6 1 0.45627100 0.58200600 0.77429600 1
Se Se7 1 0.38248200 0.74186300 0.12932000 1
Se Se8 1 0.60606200 0.25011200 0.87461100 1
Se Se9 1 0.11884000 0.37949600 0.74626300 1
Se Se10 1 0.88638900 0.62984000 0.26031400 1
Se Se11 1 0.21754000 0.21603600 0.22733200 1
Se Se12 1 0.78066300 0.79541000 0.77606300 1
Se Se13 1 0.73614700 0.13092200 0.37135600 1
Se Se14 1 0.26392000 0.86673100 0.62911700 1
|
# generated using pymatgen
data_Ni(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77369400
_cell_length_b 6.78962281
_cell_length_c 6.82821481
_cell_angle_alpha 91.53354741
_cell_angle_beta 90.38829805
_cell_angle_gamma 93.15343135
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(Mo3Se4)2
_chemical_formula_sum 'Ni1 Mo6 Se8'
_cell_volume 313.43672342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84074700 0.50474500 0.93881300 1.0
Mo Mo1 1 0.41663500 0.23067900 0.54441900 1.0
Mo Mo2 1 0.58575500 0.76272500 0.44461100 1.0
Mo Mo3 1 0.23511900 0.54768000 0.42136300 1.0
Mo Mo4 1 0.77101500 0.45201900 0.57123100 1.0
Mo Mo5 1 0.54411500 0.41693600 0.22768800 1.0
Mo Mo6 1 0.45627100 0.58200600 0.77429600 1.0
Se Se7 1 0.38248200 0.74186300 0.12932000 1.0
Se Se8 1 0.60606200 0.25011200 0.87461100 1.0
Se Se9 1 0.11884000 0.37949600 0.74626300 1.0
Se Se10 1 0.88638900 0.62984000 0.26031400 1.0
Se Se11 1 0.21754000 0.21603600 0.22733200 1.0
Se Se12 1 0.78066300 0.79541000 0.77606300 1.0
Se Se13 1 0.73614700 0.13092200 0.37135600 1.0
Se Se14 1 0.26392000 0.86673100 0.62911700 1.0
|
[
[
5.505685486865367,
3.420575090707067,
6.280106904989911
],
[
2.735649227684981,
1.5632742104413426,
3.656368364618869
],
[
3.6818127125455318,
5.168863755083355,
2.8704186108634038
],
[
1.3873516100989178,
3.711538629760466,
2.766847283452933
],
[
5.053111488479601,
3.0632595309043533,
3.782959742481184
],
[
3.52934251409383,
2.8255077237397925,
1.4539650808366473
],
[
2.872469961423575,
3.9441603705674297,
5.160360298197434
],
[
2.3127529957539177,
5.027485360958934,
0.7306660288552949
],
[
4.011458030357034,
1.6949685030796264,
5.8987634405518445
],
[
0.6627561055096702,
2.5717829094353966,
5.021232100661896
],
[
5.767965600027444,
4.268323638928447,
1.622344300357609
],
[
1.392558864941459,
1.4640409717698877,
1.503030488316581
],
[
4.9897812643378545,
5.390364704750533,
5.1187576664330745
],
[
4.937258685672813,
0.8872371831826976,
2.4781160711678214
],
[
1.4628760671102725,
5.873695566956834,
4.126140737694608
]
] |
[
[
6.7735384467569135,
0,
-0.045905511019213044
],
[
-0.3747370288564871,
6.776837988899478,
-0.18170562315178737
],
[
0,
0,
6.82821481
]
] |
[
28,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.733046
| 0
| 0.065402
| 1
| 1
|
[
"Mo",
"Ni",
"Se"
] |
mp-28688
|
mp-28688
|
SrHgO2
|
# generated using pymatgen
data_SrHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89983500
_cell_length_b 3.89983459
_cell_length_c 19.24411100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999496
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHgO2
_chemical_formula_sum 'Sr3 Hg3 O6'
_cell_volume 253.46670958
_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
Sr Sr0 1 0.32887500 0.00000000 0.16666700 1
Sr Sr1 1 0.00000000 0.32887500 0.83333300 1
Sr Sr2 1 0.67112500 0.67112500 0.50000000 1
Hg Hg3 1 0.66407500 0.66407500 0.00000000 1
Hg Hg4 1 0.00000000 0.33592500 0.33333300 1
Hg Hg5 1 0.33592500 0.00000000 0.66666700 1
O O6 1 0.66589300 0.66157700 0.89601400 1
O O7 1 0.33842300 0.00431600 0.56268000 1
O O8 1 0.99568400 0.33410700 0.22934700 1
O O9 1 0.00431600 0.33842300 0.43732000 1
O O10 1 0.66157700 0.66589300 0.10398600 1
O O11 1 0.33410700 0.99568400 0.77065300 1
|
# generated using pymatgen
data_SrHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89983484
_cell_length_b 3.89983484
_cell_length_c 19.24411100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHgO2
_chemical_formula_sum 'Sr3 Hg3 O6'
_cell_volume 253.46670247
_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
Sr Sr0 1 0.66666667 0.33333333 0.83333333 1.0
Sr Sr1 1 0.33333333 0.66666667 0.16666667 1.0
Sr Sr2 1 1.00000000 1.00000000 0.50000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg4 1 0.66666667 0.33333333 0.33333333 1.0
Hg Hg5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.89601367 1.0
O O7 1 0.33333333 0.66666667 0.77065300 1.0
O O8 1 0.66666667 0.33333333 0.22934700 1.0
O O9 1 0.00000000 0.00000000 0.10398633 1.0
O O10 1 0.33333333 0.66666667 0.56268033 1.0
O O11 1 0.66666667 0.33333333 0.43731967 1.0
|
[
[
1.3086386882499286,
2.266627989978235,
16.036752751963
],
[
3.2585560939713214,
1.11072792729237,
3.2073582480370013
],
[
1.2825582659103636,
8.844014542548086e-17,
9.6220555
],
[
1.310052103309582,
6.678276172284191e-17,
3.711075574622993e-16
],
[
3.2448091781622113,
1.1345382865091278,
12.829407333333336
],
[
1.2948917666598192,
2.2428176307614773,
6.414703666666671
],
[
-0.6385390905725817,
3.3627792491316653,
2.001118126446001
],
[
1.2816050292464567,
2.2489576638190756,
8.415834622520002
],
[
-0.643065118673938,
1.1429749215904705,
14.830531874483
],
[
3.2315224392580886,
1.12839825345153,
10.828276377480003
],
[
1.3113780490104514,
0.014576668138939729,
17.242992873554
],
[
1.3068525598630727,
2.2343809956801346,
4.4135791255170025
]
] |
[
[
3.899835092087763,
0,
1.1047333704317906e-15
],
[
-1.9499171360439136,
3.3773559172706054,
2.3879599739238156e-16
],
[
0,
0,
19.244111
]
] |
[
38,
38,
38,
80,
80,
80,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.042224
| 2.2897
| 0.000081
| 166
| 166
|
[
"Hg",
"O",
"Sr"
] |
mp-1105939
|
mp-1105939
|
Pr(Ge3Pt)4
|
# generated using pymatgen
data_Pr(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56090753
_cell_length_b 7.56090753
_cell_length_c 7.56090753
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Ge3Pt)4
_chemical_formula_sum 'Pr1 Ge12 Pt4'
_cell_volume 332.73607547
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.35430800 0.20278600 0.84847800 1
Ge Ge2 1 0.64569200 0.79721400 0.15152200 1
Ge Ge3 1 0.64569200 0.49417000 0.84847800 1
Ge Ge4 1 0.35430800 0.50583000 0.15152200 1
Ge Ge5 1 0.20278600 0.84847800 0.35430800 1
Ge Ge6 1 0.79721400 0.15152200 0.64569200 1
Ge Ge7 1 0.49417000 0.84847800 0.64569200 1
Ge Ge8 1 0.50583000 0.15152200 0.35430800 1
Ge Ge9 1 0.84847800 0.35430800 0.20278600 1
Ge Ge10 1 0.15152200 0.64569200 0.79721400 1
Ge Ge11 1 0.84847800 0.64569200 0.49417000 1
Ge Ge12 1 0.15152200 0.35430800 0.50583000 1
Pt Pt13 1 0.00000000 0.00000000 0.50000000 1
Pt Pt14 1 0.50000000 0.00000000 0.00000000 1
Pt Pt15 1 0.00000000 0.50000000 0.00000000 1
Pt Pt16 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pr(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73058400
_cell_length_b 8.73058400
_cell_length_c 8.73058400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(Ge3Pt)4
_chemical_formula_sum 'Pr2 Ge24 Pt8'
_cell_volume 665.47215002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.85430800 0.34847800 1.0
Ge Ge3 1 0.00000000 0.64569200 0.15152200 1.0
Ge Ge4 1 0.50000000 0.14569200 0.34847800 1.0
Ge Ge5 1 0.00000000 0.35430800 0.15152200 1.0
Ge Ge6 1 0.85430800 0.34847800 0.50000000 1.0
Ge Ge7 1 0.64569200 0.15152200 0.00000000 1.0
Ge Ge8 1 0.14569200 0.34847800 0.50000000 1.0
Ge Ge9 1 0.35430800 0.15152200 0.00000000 1.0
Ge Ge10 1 0.34847800 0.50000000 0.85430800 1.0
Ge Ge11 1 0.15152200 0.00000000 0.64569200 1.0
Ge Ge12 1 0.34847800 0.50000000 0.14569200 1.0
Ge Ge13 1 0.15152200 0.00000000 0.35430800 1.0
Ge Ge14 1 0.00000000 0.35430800 0.84847800 1.0
Ge Ge15 1 0.50000000 0.14569200 0.65152200 1.0
Ge Ge16 1 0.00000000 0.64569200 0.84847800 1.0
Ge Ge17 1 0.50000000 0.85430800 0.65152200 1.0
Ge Ge18 1 0.35430800 0.84847800 0.00000000 1.0
Ge Ge19 1 0.14569200 0.65152200 0.50000000 1.0
Ge Ge20 1 0.64569200 0.84847800 0.00000000 1.0
Ge Ge21 1 0.85430800 0.65152200 0.50000000 1.0
Ge Ge22 1 0.84847800 0.00000000 0.35430800 1.0
Ge Ge23 1 0.65152200 0.50000000 0.14569200 1.0
Ge Ge24 1 0.84847800 0.00000000 0.64569200 1.0
Ge Ge25 1 0.65152200 0.50000000 0.85430800 1.0
Pt Pt26 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt27 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt28 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt29 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt30 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt31 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt32 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt33 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
-0.1827175065142199,
2.187304546146968,
2.549689237295242
],
[
3.746963498130542,
3.98615060063766,
-0.02938672785395397
],
[
-1.2212817605353499,
3.98615060063766,
4.018440890605722
],
[
4.785527752151673,
2.1873045461469687,
-1.4981383811644335
],
[
2.8414668039604147,
3.050736329886559,
3.5424666391403066
],
[
0.7227791876559068,
3.122718816898068,
-1.0221641296990196
],
[
1.8029025499392846,
1.251890275395867,
5.011218292450787
],
[
1.761343441677037,
4.921564871388761,
-2.4909157830094992
],
[
5.142871926779144,
0.9354142707511007,
2.490915781927231
],
[
-1.57862593516282,
5.238040876033528,
0.029386727514057076
],
[
3.0657434187368806,
0.9354142707511007,
1.02216412910515
],
[
0.4985025728794409,
5.238040876033528,
1.4981383803361368
],
[
1.7821229958081612,
3.0867275733923143,
1.2601512547206437
],
[
3.5642459916163225,
6.173455146784629,
-1.2601512555587124
],
[
-1.782122995808162,
3.0867275733923143,
6.300756275279356
],
[
-8.881784197001252e-16,
6.173455146784629,
3.7804537649999994
]
] |
[
[
7.128491983232647,
0,
-2.520302511117424
],
[
-3.5642459916163243,
6.173455146784629,
-2.5203025094412883
],
[
0,
0,
7.56090753
]
] |
[
59,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.38899
| 0
| 0.005945
| 204
| 204
|
[
"Ge",
"Pr",
"Pt"
] |
mp-684745
|
mp-684745
|
CsTiNb(O2F)2
|
# generated using pymatgen
data_CsTiNb(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38996731
_cell_length_b 7.38996731
_cell_length_c 7.46333702
_cell_angle_alpha 61.05294226
_cell_angle_beta 61.05294226
_cell_angle_gamma 90.50626186
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiNb(O2F)2
_chemical_formula_sum 'Cs2 Ti2 Nb2 O8 F4'
_cell_volume 295.96047255
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87113600 0.12886400 0.50000000 1
Cs Cs1 1 0.12791900 0.87208100 0.00000000 1
Ti Ti2 1 0.00891700 0.49482900 0.73837400 1
Ti Ti3 1 0.50517100 0.99108300 0.26162600 1
Nb Nb4 1 0.50463000 0.52076500 0.73414000 1
Nb Nb5 1 0.47923500 0.49537000 0.26586000 1
O O6 1 0.17595800 0.43109000 0.50850400 1
O O7 1 0.18959100 0.44516500 0.85844600 1
O O8 1 0.55483500 0.81040900 0.14155400 1
O O9 1 0.43697300 0.56302700 0.00000000 1
O O10 1 0.56561600 0.43438400 0.50000000 1
O O11 1 0.56891000 0.82404200 0.49149600 1
O O12 1 0.45006400 0.19382900 0.34853100 1
O O13 1 0.80617100 0.54993600 0.65146900 1
F F14 1 0.18341600 0.81658400 0.50000000 1
F F15 1 0.42845600 0.17377300 0.00579100 1
F F16 1 0.82622700 0.57154400 0.99420900 1
F F17 1 0.81677600 0.18322400 0.00000000 1
|
# generated using pymatgen
data_CsTiNb(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40471800
_cell_length_b 10.49706200
_cell_length_c 7.46333702
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.43453251
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiNb(O2F)2
_chemical_formula_sum 'Cs4 Ti4 Nb4 O16 F8'
_cell_volume 591.92094528
_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 0.62886400 0.50000000 1.0
Cs Cs1 1 0.50000000 0.37208100 0.00000000 1.0
Cs Cs2 1 0.00000000 0.12886400 0.50000000 1.0
Cs Cs3 1 0.00000000 0.87208100 0.00000000 1.0
Ti Ti4 1 0.74812700 0.24295600 0.73837400 1.0
Ti Ti5 1 0.25187300 0.24295600 0.26162600 1.0
Ti Ti6 1 0.24812700 0.74295600 0.73837400 1.0
Ti Ti7 1 0.75187300 0.74295600 0.26162600 1.0
Nb Nb8 1 0.48730250 0.00806750 0.73414000 1.0
Nb Nb9 1 0.51269750 0.00806750 0.26586000 1.0
Nb Nb10 1 0.98730250 0.50806750 0.73414000 1.0
Nb Nb11 1 0.01269750 0.50806750 0.26586000 1.0
O O12 1 0.69647600 0.12756600 0.50850400 1.0
O O13 1 0.68262200 0.12778700 0.85844600 1.0
O O14 1 0.31737800 0.12778700 0.14155400 1.0
O O15 1 0.50000000 0.06302700 0.00000000 1.0
O O16 1 0.50000000 0.93438400 0.50000000 1.0
O O17 1 0.30352400 0.12756600 0.49149600 1.0
O O18 1 0.67805350 0.87188250 0.34853100 1.0
O O19 1 0.32194650 0.87188250 0.65146900 1.0
O O20 1 0.19647600 0.62756600 0.50850400 1.0
O O21 1 0.18262200 0.62778700 0.85844600 1.0
O O22 1 0.81737800 0.62778700 0.14155400 1.0
O O23 1 0.00000000 0.56302700 0.00000000 1.0
O O24 1 0.00000000 0.43438400 0.50000000 1.0
O O25 1 0.80352400 0.62756600 0.49149600 1.0
O O26 1 0.17805350 0.37188250 0.34853100 1.0
O O27 1 0.82194650 0.37188250 0.65146900 1.0
F F28 1 0.50000000 0.31658400 0.50000000 1.0
F F29 1 0.69888550 0.87265850 0.00579100 1.0
F F30 1 0.30111450 0.87265850 0.99420900 1.0
F F31 1 0.50000000 0.68322400 0.00000000 1.0
F F32 1 0.00000000 0.81658400 0.50000000 1.0
F F33 1 0.19888550 0.37265850 0.00579100 1.0
F F34 1 0.80111450 0.37265850 0.99420900 1.0
F F35 1 0.00000000 0.18322400 0.00000000 1.0
|
[
[
-0.9550516213379314,
5.341984762583475,
0.15491509350489086
],
[
5.3768941780185,
0.7844255648313415,
3.886583603504891
],
[
5.371975719482645,
3.0978122641000447,
0.1590024023610065
],
[
3.181614036840142,
0.05468087431578605,
0.1508277846487748
],
[
2.219583872846067,
2.9387673884407155,
1.9932124763795853
],
[
2.33167210776348,
3.0944947410536345,
-1.6833822893698027
],
[
4.160917014201932,
3.4886728952555797,
-1.1871090969956157
],
[
4.101651188667024,
3.4023621062015597,
1.5237306701214723
],
[
2.4895403292783285,
1.1626109277115897,
-1.2139004831116895
],
[
2.7438634789436636,
2.6796081296839853,
3.8865836035048913
],
[
1.6478706484962853,
3.4684734111245707,
0.15491509350489088
],
[
2.4265088201768235,
1.0790105733831024,
1.4969392840053974
],
[
1.9012710124021446,
4.94360604777748,
-2.2492560304653133
],
[
0.32948896586796333,
2.7598848287608004,
2.5590862174750955
],
[
4.904079379612538,
1.1247445602225263,
0.15491509350489086
],
[
1.9998303621022433,
5.066593556499854,
-4.956262015044966
],
[
0.24415210688134706,
2.627380137472754,
5.266092202054748
],
[
-0.49192366052296477,
5.0086380845744864,
3.88658360350489
]
] |
[
[
6.4667187847052086,
0,
-3.576753416495109
],
[
-2.0529272935686085,
6.132205261386827,
-3.576753416495109
],
[
0,
0,
7.46333702
]
] |
[
55,
55,
22,
22,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.25502
| 2.434
| 0.017731
| 5
| 5
|
[
"Cs",
"F",
"Nb",
"O",
"Ti"
] |
mp-1112650
|
mp-1112650
|
Cs3SmCl6
|
# generated using pymatgen
data_Cs3SmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46887791
_cell_length_b 8.46887791
_cell_length_c 8.46887791
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3SmCl6
_chemical_formula_sum 'Cs3 Sm1 Cl6'
_cell_volume 429.49945620
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77442900 0.22557100 0.22557100 1
Cl Cl5 1 0.22557100 0.22557100 0.77442900 1
Cl Cl6 1 0.22557100 0.77442900 0.77442900 1
Cl Cl7 1 0.22557100 0.77442900 0.22557100 1
Cl Cl8 1 0.77442900 0.22557100 0.77442900 1
Cl Cl9 1 0.77442900 0.77442900 0.22557100 1
|
# generated using pymatgen
data_Cs3SmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.97680200
_cell_length_b 11.97680200
_cell_length_c 11.97680200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3SmCl6
_chemical_formula_sum 'Cs12 Sm4 Cl24'
_cell_volume 1717.99782413
_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 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm12 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm13 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm14 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22557100 0.00000000 1.0
Cl Cl17 1 0.72557100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77442900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72557100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27442900 1.0
Cl Cl21 1 0.77442900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72557100 0.50000000 1.0
Cl Cl23 1 0.72557100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27442900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22557100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77442900 1.0
Cl Cl27 1 0.77442900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22557100 0.50000000 1.0
Cl Cl29 1 0.22557100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77442900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22557100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77442900 1.0
Cl Cl33 1 0.27442900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72557100 0.00000000 1.0
Cl Cl35 1 0.22557100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27442900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72557100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27442900 1.0
Cl Cl39 1 0.27442900 0.50000000 0.00000000 1.0
|
[
[
2.4447544705362914,
1.728702464452338,
4.234438955000005
],
[
7.334263411608863,
5.186107393357011,
12.703316865000001
],
[
4.889508941072576,
3.4574049289046744,
8.468877910000002
],
[
0,
0,
0
],
[
3.5476858918829697,
5.355029283373434,
6.144772214036611
],
[
2.205862842693364,
1.5597805744359132,
8.468877910000002
],
[
6.231331990262183,
1.5597805744359132,
10.792983605963393
],
[
3.54768589188297,
5.355029283373436,
10.792983605963391
],
[
6.231331990262182,
1.5597805744359126,
6.144772214036614
],
[
7.573155039451789,
5.355029283373436,
8.468877910000005
]
] |
[
[
7.3342634116088625,
0,
4.234438955000001
],
[
2.444754470536288,
6.914809857809346,
4.234438955000001
],
[
0,
0,
8.46887791
]
] |
[
55,
55,
55,
62,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.470063
| 4.7486
| 0.004173
| 225
| 225
|
[
"Cl",
"Cs",
"Sm"
] |
mp-850285
|
mp-850285
|
Ni6OF11
|
# generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69776300
_cell_length_b 5.63391862
_cell_length_c 7.78905698
_cell_angle_alpha 86.40087774
_cell_angle_beta 89.67108502
_cell_angle_gamma 89.57413605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni6 O1 F11'
_cell_volume 205.73637518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51115800 0.49431700 0.99664000 1
Ni Ni1 1 0.49763700 0.16785800 0.33479100 1
Ni Ni2 1 0.49926000 0.83232900 0.66584500 1
Ni Ni3 1 0.00336400 0.66561900 0.33129100 1
Ni Ni4 1 0.99184300 0.33453400 0.67335300 1
Ni Ni5 1 0.99436200 0.00657600 0.99880500 1
O O6 1 0.80490400 0.29634200 0.89917100 1
F F7 1 0.80395500 0.63143700 0.56471100 1
F F8 1 0.80367300 0.96468800 0.23248000 1
F F9 1 0.69663400 0.79778100 0.89796900 1
F F10 1 0.69475400 0.46546200 0.23319900 1
F F11 1 0.69710300 0.12959700 0.56518500 1
F F12 1 0.30378200 0.86858700 0.43352100 1
F F13 1 0.30440400 0.53505200 0.76788900 1
F F14 1 0.30343400 0.20339400 0.10196400 1
F F15 1 0.19877400 0.03566100 0.76758100 1
F F16 1 0.19261100 0.36803300 0.43908800 1
F F17 1 0.19834800 0.70273100 0.09651700 1
|
# generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69776300
_cell_length_b 5.63391862
_cell_length_c 7.78905698
_cell_angle_alpha 86.40087774
_cell_angle_beta 89.67108502
_cell_angle_gamma 89.57413605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni6OF11
_chemical_formula_sum 'Ni6 O1 F11'
_cell_volume 205.73637500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51115800 0.49431700 0.99664000 1.0
Ni Ni1 1 0.49763700 0.16785800 0.33479100 1.0
Ni Ni2 1 0.49926000 0.83232900 0.66584500 1.0
Ni Ni3 1 0.00336400 0.66561900 0.33129100 1.0
Ni Ni4 1 0.99184300 0.33453400 0.67335300 1.0
Ni Ni5 1 0.99436200 0.00657600 0.99880500 1.0
O O6 1 0.80490400 0.29634200 0.89917100 1.0
F F7 1 0.80395500 0.63143700 0.56471100 1.0
F F8 1 0.80367300 0.96468800 0.23248000 1.0
F F9 1 0.69663400 0.79778100 0.89796900 1.0
F F10 1 0.69475400 0.46546200 0.23319900 1.0
F F11 1 0.69710300 0.12959700 0.56518500 1.0
F F12 1 0.30378200 0.86858700 0.43352100 1.0
F F13 1 0.30440400 0.53505200 0.76788900 1.0
F F14 1 0.30343400 0.20339400 0.10196400 1.0
F F15 1 0.19877400 0.03566100 0.76758100 1.0
F F16 1 0.19261100 0.36803300 0.43908800 1.0
F F17 1 0.19834800 0.70273100 0.09651700 1.0
|
[
[
2.420955815349864,
2.7793791942037984,
7.951496048956159
],
[
2.3444305292040593,
0.9438094032385315,
2.680492910189923
],
[
2.3785309649605257,
4.679907640911506,
5.494138965433724
],
[
0.04232484885670684,
3.7425530577882973,
2.81594502692267
],
[
4.672696201913688,
1.880972815731147,
5.389847788253653
],
[
4.6714620644668825,
0.03697464902296336,
7.808890810475732
],
[
3.7929937805766816,
1.6662319709189486,
7.1302082895942664
],
[
3.801887660801009,
3.5503591020548835,
4.6435679285895395
],
[
3.813841422455629,
5.42411803781394,
2.1736551948169676
],
[
3.3043553833321306,
4.485655789566413,
7.29527021235946
],
[
3.282282361309811,
2.6171371781518507,
1.9997566640071391
],
[
3.2799345599812937,
0.728680594499541,
4.46689232701528
],
[
1.461681494053284,
4.8837742504423165,
3.6921058151790476
],
[
1.4513136294154454,
3.008418477651245,
6.178572490425938
],
[
1.433541839071241,
1.143616448202039,
0.8743208984243528
],
[
0.9351986816981466,
0.20050987816421778,
5.996704940414779
],
[
0.9194903303029786,
2.069326490855881,
3.5554382260569546
],
[
0.9597771177886474,
3.9512214237463597,
1.0056607251463043
]
] |
[
[
4.697685592693381,
0,
0.026968062037098915
],
[
0.03984536878136939,
5.622665605681775,
0.35367053885300337
],
[
0,
0,
7.78905698
]
] |
[
28,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.157903
| 0.8744
| 0.036012
| 1
| 1
|
[
"F",
"Ni",
"O"
] |
mp-1105233
|
mp-1105233
|
Ba(AsO3)2
|
# generated using pymatgen
data_Ba(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07886432
_cell_length_b 5.87001781
_cell_length_c 9.81369545
_cell_angle_alpha 106.28290327
_cell_angle_beta 103.71897272
_cell_angle_gamma 94.14251666
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AsO3)2
_chemical_formula_sum 'Ba2 As4 O12'
_cell_volume 269.79197409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39508600 0.14508600 0.29017100 1
Ba Ba1 1 0.60491400 0.85491400 0.70982900 1
As As2 1 0.78424400 0.53424400 0.06848700 1
As As3 1 0.21575600 0.46575600 0.93151300 1
As As4 1 0.93757200 0.68757200 0.37514500 1
As As5 1 0.06242800 0.31242800 0.62485500 1
O O6 1 0.10246300 0.70917300 0.06173700 1
O O7 1 0.45927400 0.35256500 0.06173700 1
O O8 1 0.89753700 0.29082700 0.93826300 1
O O9 1 0.54072600 0.64743500 0.93826300 1
O O10 1 0.76106100 0.79970800 0.23100100 1
O O11 1 0.96994000 0.43129300 0.23100100 1
O O12 1 0.23893900 0.20029200 0.76899900 1
O O13 1 0.03006000 0.56870700 0.76899900 1
O O14 1 0.23224100 0.87630600 0.46455100 1
O O15 1 0.73231000 0.58824500 0.46455100 1
O O16 1 0.76775900 0.12369400 0.53544900 1
O O17 1 0.26769000 0.41175500 0.53544900 1
|
# generated using pymatgen
data_Ba(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47962101
_cell_length_b 18.14634201
_cell_length_c 5.07886432
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.48683502
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AsO3)2
_chemical_formula_sum 'Ba4 As8 O24'
_cell_volume 539.58394918
_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 0.14508600 0.75000000 1.0
Ba Ba1 1 0.50000000 0.35491400 0.25000000 1.0
Ba Ba2 1 0.50000000 0.64508600 0.75000000 1.0
Ba Ba3 1 0.00000000 0.85491400 0.25000000 1.0
As As4 1 0.50000000 0.03424400 0.75000000 1.0
As As5 1 0.00000000 0.46575600 0.25000000 1.0
As As6 1 0.50000000 0.18757300 0.75000000 1.0
As As7 1 0.00000000 0.31242700 0.25000000 1.0
As As8 1 0.00000000 0.53424400 0.75000000 1.0
As As9 1 0.50000000 0.96575600 0.25000000 1.0
As As10 1 0.00000000 0.68757300 0.75000000 1.0
As As11 1 0.50000000 0.81242700 0.25000000 1.0
O O12 1 0.67830400 0.03086900 0.60671000 1.0
O O13 1 0.32169600 0.03086900 0.89329000 1.0
O O14 1 0.82169600 0.46913100 0.39329000 1.0
O O15 1 0.17830400 0.46913100 0.10671000 1.0
O O16 1 0.68420700 0.11550100 0.03864700 1.0
O O17 1 0.31579300 0.11550100 0.46135300 1.0
O O18 1 0.81579300 0.38449900 0.96135300 1.0
O O19 1 0.18420700 0.38449900 0.53864700 1.0
O O20 1 0.64403000 0.23227600 0.64406500 1.0
O O21 1 0.35597000 0.23227600 0.85593500 1.0
O O22 1 0.85597000 0.26772400 0.35593500 1.0
O O23 1 0.14403000 0.26772400 0.14406500 1.0
O O24 1 0.17830400 0.53086900 0.60671000 1.0
O O25 1 0.82169600 0.53086900 0.89329000 1.0
O O26 1 0.32169600 0.96913100 0.39329000 1.0
O O27 1 0.67830400 0.96913100 0.10671000 1.0
O O28 1 0.18420700 0.61550100 0.03864700 1.0
O O29 1 0.81579300 0.61550100 0.46135300 1.0
O O30 1 0.31579300 0.88449900 0.96135300 1.0
O O31 1 0.68420700 0.88449900 0.53864700 1.0
O O32 1 0.14403000 0.73227600 0.64406500 1.0
O O33 1 0.85597000 0.73227600 0.85593500 1.0
O O34 1 0.35597000 0.76772400 0.35593500 1.0
O O35 1 0.64403000 0.76772400 0.14406500 1.0
|
[
[
1.8277191188483628,
0.8083988120252368,
2.132979716735333
],
[
2.2679705047516343,
4.763460719736869,
4.830375709671975
],
[
3.4215895013892905,
2.9767325236867146,
-1.1517921683037529
],
[
0.6741001222107067,
2.595127008075391,
8.115147594711061
],
[
4.049573399996631,
3.8310546019727343,
1.4206191158649268
],
[
0.046116223603366355,
1.740804929789371,
5.542736310542381
],
[
-0.08893497088582666,
3.951412339718328,
-0.6847322412339417
],
[
1.9704955582625971,
1.9644426558157069,
-0.5275932921920298
],
[
4.1846245944858245,
1.6204471920437777,
7.648087667641248
],
[
2.125194065337401,
3.6074168759463987,
7.490948718599337
],
[
3.08467271258188,
4.455860642426409,
0.03408415859956395
],
[
4.424109097996808,
2.4031040130322734,
0.38884000126141127
],
[
1.0110169110181175,
1.1159988893356956,
6.929271267807743
],
[
-0.3284194743968103,
3.1687555187298315,
6.574515425145896
],
[
0.4112815641560907,
4.882653938840324,
2.836969996662434
],
[
3.1200809815394424,
3.2776185102613997,
2.7087370874780587
],
[
3.6844080594439066,
0.6892055929217819,
4.1263854297448725
],
[
0.9756086420605554,
2.2942410215007056,
4.254618338929248
]
] |
[
[
4.9339675764749344,
0,
-1.2045026920945916
],
[
-0.8382779528749371,
5.571859531762105,
-1.645837331498102
],
[
0,
0,
9.81369545
]
] |
[
56,
56,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.191432
| 2.7763
| 0
| 15
| 15
|
[
"As",
"Ba",
"O"
] |
mp-1104461
|
mp-1104461
|
TbGa3Ru
|
# generated using pymatgen
data_TbGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46462600
_cell_length_b 6.46462600
_cell_length_c 6.46462600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGa3Ru
_chemical_formula_sum 'Tb3 Ga9 Ru3'
_cell_volume 270.16570197
_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 0.50000000 0.50000000 0.00000000 1
Tb Tb1 1 0.50000000 0.00000000 0.50000000 1
Tb Tb2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.21018000 0.21018000 0.78982000 1
Ga Ga5 1 0.21018000 0.78982000 0.21018000 1
Ga Ga6 1 0.78982000 0.21018000 0.21018000 1
Ga Ga7 1 0.78982000 0.78982000 0.78982000 1
Ga Ga8 1 0.78982000 0.78982000 0.21018000 1
Ga Ga9 1 0.78982000 0.21018000 0.78982000 1
Ga Ga10 1 0.21018000 0.78982000 0.78982000 1
Ga Ga11 1 0.21018000 0.21018000 0.21018000 1
Ru Ru12 1 0.00000000 0.00000000 0.50000000 1
Ru Ru13 1 0.00000000 0.50000000 0.00000000 1
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46462600
_cell_length_b 6.46462600
_cell_length_c 6.46462600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGa3Ru
_chemical_formula_sum 'Tb3 Ga9 Ru3'
_cell_volume 270.16570197
_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 0.50000000 0.50000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb2 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.21018000 0.21018000 0.78982000 1.0
Ga Ga5 1 0.21018000 0.78982000 0.21018000 1.0
Ga Ga6 1 0.78982000 0.21018000 0.21018000 1.0
Ga Ga7 1 0.78982000 0.78982000 0.78982000 1.0
Ga Ga8 1 0.78982000 0.78982000 0.21018000 1.0
Ga Ga9 1 0.78982000 0.21018000 0.78982000 1.0
Ga Ga10 1 0.21018000 0.78982000 0.78982000 1.0
Ga Ga11 1 0.21018000 0.21018000 0.21018000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.232313,
3.232313,
3.9584417692923786e-16
],
[
3.232313,
0,
3.232313
],
[
-1.9792208846461893e-16,
3.232313,
3.232313
],
[
3.232313,
3.232313,
3.2323130000000004
],
[
1.35873509268,
1.35873509268,
5.10589090732
],
[
1.3587350926799997,
5.10589090732,
1.3587350926800004
],
[
5.10589090732,
1.35873509268,
1.3587350926800004
],
[
5.10589090732,
5.10589090732,
5.10589090732
],
[
5.10589090732,
5.10589090732,
1.3587350926800006
],
[
5.10589090732,
1.35873509268,
5.10589090732
],
[
1.3587350926799997,
5.10589090732,
5.10589090732
],
[
1.35873509268,
1.35873509268,
1.3587350926800001
],
[
0,
0,
3.232313
],
[
-1.9792208846461893e-16,
3.232313,
1.9792208846461893e-16
],
[
3.232313,
0,
1.9792208846461893e-16
]
] |
[
[
6.464626,
0,
3.9584417692923786e-16
],
[
-3.9584417692923786e-16,
6.464626,
3.9584417692923786e-16
],
[
0,
0,
6.464626
]
] |
[
65,
65,
65,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44
] |
[
1,
1,
1
] | -0.587827
| 0
| 0
| 221
| 221
|
[
"Ga",
"Ru",
"Tb"
] |
mp-1213957
|
mp-1213957
|
CaZrTlF7
|
# generated using pymatgen
data_CaZrTlF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66332229
_cell_length_b 6.66332229
_cell_length_c 8.65100100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.55188635
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZrTlF7
_chemical_formula_sum 'Ca2 Zr2 Tl2 F14'
_cell_volume 343.59186631
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30876100 0.69123900 0.75000000 1
Ca Ca1 1 0.69123900 0.30876100 0.25000000 1
Zr Zr2 1 0.69262900 0.30737100 0.75000000 1
Zr Zr3 1 0.30737100 0.69262900 0.25000000 1
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1
F F6 1 0.34854400 0.06463300 0.75000000 1
F F7 1 0.65145600 0.93536700 0.25000000 1
F F8 1 0.93536700 0.65145600 0.75000000 1
F F9 1 0.06463300 0.34854400 0.25000000 1
F F10 1 0.70105900 0.29894100 0.98676900 1
F F11 1 0.29894100 0.70105900 0.01323100 1
F F12 1 0.29894100 0.70105900 0.48676900 1
F F13 1 0.70105900 0.29894100 0.51323100 1
F F14 1 0.51022900 0.48977100 0.75000000 1
F F15 1 0.48977100 0.51022900 0.25000000 1
F F16 1 0.67168100 0.97747400 0.75000000 1
F F17 1 0.32831900 0.02252600 0.25000000 1
F F18 1 0.02252600 0.32831900 0.75000000 1
F F19 1 0.97747400 0.67168100 0.25000000 1
|
# generated using pymatgen
data_CaZrTlF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00753400
_cell_length_b 11.33551600
_cell_length_c 8.65100100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZrTlF7
_chemical_formula_sum 'Ca4 Zr4 Tl4 F28'
_cell_volume 687.18373269
_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 0.50000000 0.19123900 0.75000000 1.0
Ca Ca1 1 0.50000000 0.80876100 0.25000000 1.0
Ca Ca2 1 0.00000000 0.69123900 0.75000000 1.0
Ca Ca3 1 0.00000000 0.30876100 0.25000000 1.0
Zr Zr4 1 0.50000000 0.80737100 0.75000000 1.0
Zr Zr5 1 0.50000000 0.19262900 0.25000000 1.0
Zr Zr6 1 0.00000000 0.30737100 0.75000000 1.0
Zr Zr7 1 0.00000000 0.69262900 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.50000000 1.0
F F12 1 0.20658850 0.85804450 0.75000000 1.0
F F13 1 0.79341150 0.14195550 0.25000000 1.0
F F14 1 0.79341150 0.85804450 0.75000000 1.0
F F15 1 0.20658850 0.14195550 0.25000000 1.0
F F16 1 0.50000000 0.79894100 0.98676900 1.0
F F17 1 0.50000000 0.20105900 0.01323100 1.0
F F18 1 0.50000000 0.20105900 0.48676900 1.0
F F19 1 0.50000000 0.79894100 0.51323100 1.0
F F20 1 0.50000000 0.98977100 0.75000000 1.0
F F21 1 0.50000000 0.01022900 0.25000000 1.0
F F22 1 0.82457750 0.15289650 0.75000000 1.0
F F23 1 0.17542250 0.84710350 0.25000000 1.0
F F24 1 0.17542250 0.15289650 0.75000000 1.0
F F25 1 0.82457750 0.84710350 0.25000000 1.0
F F26 1 0.70658850 0.35804450 0.75000000 1.0
F F27 1 0.29341150 0.64195550 0.25000000 1.0
F F28 1 0.29341150 0.35804450 0.75000000 1.0
F F29 1 0.70658850 0.64195550 0.25000000 1.0
F F30 1 0.00000000 0.29894100 0.98676900 1.0
F F31 1 0.00000000 0.70105900 0.01323100 1.0
F F32 1 0.00000000 0.70105900 0.48676900 1.0
F F33 1 0.00000000 0.29894100 0.51323100 1.0
F F34 1 0.00000000 0.48977100 0.75000000 1.0
F F35 1 0.00000000 0.51022900 0.25000000 1.0
F F36 1 0.32457750 0.65289650 0.75000000 1.0
F F37 1 0.67542250 0.34710350 0.25000000 1.0
F F38 1 0.67542250 0.65289650 0.75000000 1.0
F F39 1 0.32457750 0.34710350 0.25000000 1.0
|
[
[
3.6862854282920514,
1.8403826546961461,
2.1627502500000015
],
[
-0.0015219851841731435,
4.120158523419439,
6.488250750000001
],
[
-0.0149241999644532,
4.12844367565702,
2.1627502500000015
],
[
3.699687643072333,
1.8320975024585657,
6.488250750000001
],
[
0,
0,
0
],
[
0,
0,
4.3255005
],
[
-0.6074883051615977,
2.077510864385119,
2.16275025
],
[
4.292251748269476,
3.8830303137304667,
6.4882507500000015
],
[
1.5548156328132974,
5.57529352015044,
2.1627502500000007
],
[
2.1299478102945817,
0.38524765796514465,
6.488250750000001
],
[
-0.09620525794845318,
4.178691037788534,
0.11446139423100132
],
[
3.780968701056332,
1.7818501403270515,
8.536539605769
],
[
3.780968701056332,
1.7818501403270515,
4.439961894231001
],
[
-0.09620525794845318,
4.178691037788534,
4.211039105769001
],
[
1.74375491940467,
3.041240964768737,
2.1627502500000015
],
[
1.941008523703209,
2.919300213346849,
6.488250750000001
],
[
4.512582907256113,
4.003582259057854,
2.162750250000001
],
[
-0.8278194641482344,
1.9569589190577308,
6.488250750000001
],
[
2.1206002943454183,
0.1342671505782317,
2.16275025
],
[
1.5641631487624603,
5.8262740275373535,
6.4882507500000015
]
] |
[
[
6.66332229,
0,
4.080108157067856e-16
],
[
-2.978558846892121,
5.960541178115585,
4.080108157067856e-16
],
[
0,
0,
8.651001
]
] |
[
20,
20,
40,
40,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.738795
| 5.5631
| 0
| 63
| 63
|
[
"Ca",
"F",
"Tl",
"Zr"
] |
mp-1213996
|
mp-1213996
|
Ca5(BN2)3
|
# generated using pymatgen
data_Ca5(BN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40467355
_cell_length_b 6.40467355
_cell_length_c 6.40467355
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5(BN2)3
_chemical_formula_sum 'Ca5 B3 N6'
_cell_volume 202.24095393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
Ca Ca2 1 0.00000000 0.50000000 0.00000000 1
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1
B B5 1 0.00000000 0.50000000 0.50000000 1
B B6 1 0.50000000 0.00000000 0.50000000 1
B B7 1 0.50000000 0.50000000 0.00000000 1
N N8 1 0.00000000 0.31761400 0.31761400 1
N N9 1 0.00000000 0.68238600 0.68238600 1
N N10 1 0.31761400 0.00000000 0.31761400 1
N N11 1 0.68238600 0.00000000 0.68238600 1
N N12 1 0.31761400 0.31761400 0.00000000 1
N N13 1 0.68238600 0.68238600 0.00000000 1
|
# generated using pymatgen
data_Ca5(BN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39548000
_cell_length_b 7.39548000
_cell_length_c 7.39548000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5(BN2)3
_chemical_formula_sum 'Ca10 B6 N12'
_cell_volume 404.48190733
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca2 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca3 1 0.25000000 0.75000000 0.75000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca6 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca8 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca9 1 0.50000000 0.50000000 0.50000000 1.0
B B10 1 0.00000000 0.50000000 0.00000000 1.0
B B11 1 0.50000000 0.00000000 0.00000000 1.0
B B12 1 0.00000000 0.00000000 0.50000000 1.0
B B13 1 0.50000000 0.00000000 0.50000000 1.0
B B14 1 0.00000000 0.50000000 0.50000000 1.0
B B15 1 0.50000000 0.50000000 0.00000000 1.0
N N16 1 0.00000000 0.31761400 0.00000000 1.0
N N17 1 0.00000000 0.68238600 0.00000000 1.0
N N18 1 0.31761400 0.00000000 0.00000000 1.0
N N19 1 0.68238600 0.00000000 0.00000000 1.0
N N20 1 0.00000000 0.00000000 0.68238600 1.0
N N21 1 0.00000000 0.00000000 0.31761400 1.0
N N22 1 0.50000000 0.81761400 0.50000000 1.0
N N23 1 0.50000000 0.18238600 0.50000000 1.0
N N24 1 0.81761400 0.50000000 0.50000000 1.0
N N25 1 0.18238600 0.50000000 0.50000000 1.0
N N26 1 0.50000000 0.50000000 0.18238600 1.0
N N27 1 0.50000000 0.50000000 0.81761400 1.0
|
[
[
0,
5.229394055388332,
-3.202336775
],
[
1.5095960331231952,
2.614697027694166,
1.0674455914300305
],
[
4.528788099369586,
2.614697027694166,
-3.2023367757099086
],
[
2.745947886326156e-17,
4.7561212529989114e-17,
3.202336775
],
[
0,
0,
0
],
[
0,
5.229394055388332,
-4.440892098500626e-16
],
[
1.5095960331231952,
2.614697027694166,
-2.1348911835699695
],
[
-1.5095960331231952,
2.614697027694166,
2.1348911835699695
],
[
4.120508794635218,
5.602236878708927e-17,
2.9136397094142907
],
[
-1.1013167283888285,
5.229394055388332,
-0.7787485265542308
],
[
2.060254397317609,
3.568465291880222,
-2.9136397103831544
],
[
0.958937668928781,
1.6609287635081096,
-1.356142656756784
],
[
-0.958937668928781,
1.6609287635081098,
1.3561426567567845
],
[
3.9781297351751714,
3.568465291880223,
0.7787485261032772
]
] |
[
[
6.038384132492781,
0,
-2.134891184279878
],
[
-3.0191920662463905,
5.229394055388332,
-2.1348911828600614
],
[
0,
0,
6.40467355
]
] |
[
20,
20,
20,
20,
20,
5,
5,
5,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.255434
| 0
| 0.033944
| 229
| 229
|
[
"B",
"Ca",
"N"
] |
mp-1078726
|
mp-1078726
|
CsHoS2
|
# generated using pymatgen
data_CsHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09047589
_cell_length_b 4.09047589
_cell_length_c 16.07669300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999819
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHoS2
_chemical_formula_sum 'Cs2 Ho2 S4'
_cell_volume 232.95660696
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Cs Cs1 1 0.66666700 0.33333300 0.75000000 1
Ho Ho2 1 0.00000000 0.00000000 0.50000000 1
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.33333300 0.66666700 0.90967500 1
S S5 1 0.66666700 0.33333300 0.09032500 1
S S6 1 0.66666700 0.33333300 0.40967500 1
S S7 1 0.33333300 0.66666700 0.59032500 1
|
# generated using pymatgen
data_CsHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09047589
_cell_length_b 4.09047589
_cell_length_c 16.07669300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHoS2
_chemical_formula_sum 'Cs2 Ho2 S4'
_cell_volume 232.95660295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.75000000 1.0
Ho Ho2 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.33333333 0.66666667 0.90967500 1.0
S S5 1 0.66666667 0.33333333 0.09032500 1.0
S S6 1 0.66666667 0.33333333 0.40967500 1.0
S S7 1 0.33333333 0.66666667 0.59032500 1.0
|
[
[
2.0452380009539066,
1.180818667334253,
12.057519749999999
],
[
1.4029342131753956e-15,
2.361637334668506,
4.019173250000001
],
[
0,
0,
8.0383465
],
[
0,
0,
0
],
[
2.0452380009539066,
1.180818667334253,
1.4521272952249988
],
[
1.4029342131753956e-15,
2.361637334668506,
14.624565704775
],
[
1.4029342131753956e-15,
2.361637334668506,
9.490473795225
],
[
2.0452380009539066,
1.180818667334253,
6.586219204774999
]
] |
[
[
4.090476001907812,
0,
1.158737544935215e-15
],
[
-2.045238000953905,
3.542456002002758,
2.50469410283896e-16
],
[
0,
0,
16.076693
]
] |
[
55,
55,
67,
67,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.069313
| 2.2786
| 0
| 194
| 194
|
[
"Cs",
"Ho",
"S"
] |
mp-548231
|
mp-548231
|
FeBiO3
|
# generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60594755
_cell_length_b 5.60594755
_cell_length_c 5.60594745
_cell_angle_alpha 59.48315564
_cell_angle_beta 59.48315564
_cell_angle_gamma 59.48315026
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe2 Bi2 O6'
_cell_volume 123.11087453
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.29760400 0.29760400 0.29760400 1
Fe Fe1 1 0.79182900 0.79182900 0.79182900 1
Bi Bi2 1 0.07373700 0.07373700 0.07373700 1
Bi Bi3 1 0.57104100 0.57104100 0.57104100 1
O O4 1 0.47649800 0.01218600 0.61165500 1
O O5 1 0.52047300 0.96635800 0.10806600 1
O O6 1 0.01218600 0.61165500 0.47649800 1
O O7 1 0.61165500 0.47649800 0.01218600 1
O O8 1 0.10806600 0.52047300 0.96635800 1
O O9 1 0.96635800 0.10806600 0.52047300 1
|
# generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56209620
_cell_length_b 5.56209620
_cell_length_c 13.78510367
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe6 Bi6 O18'
_cell_volume 369.33261479
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.66666667 0.33333333 0.03572933 1.0
Fe Fe1 1 0.00000000 0.00000000 0.20817100 1.0
Fe Fe2 1 0.33333333 0.66666667 0.36906267 1.0
Fe Fe3 1 0.66666667 0.33333333 0.54150433 1.0
Fe Fe4 1 0.00000000 0.00000000 0.70239600 1.0
Fe Fe5 1 0.33333333 0.66666667 0.87483767 1.0
Bi Bi6 1 0.66666667 0.33333333 0.25959633 1.0
Bi Bi7 1 0.33333333 0.66666667 0.09562567 1.0
Bi Bi8 1 0.33333333 0.66666667 0.59292967 1.0
Bi Bi9 1 0.00000000 0.00000000 0.42895900 1.0
Bi Bi10 1 0.00000000 0.00000000 0.92626300 1.0
Bi Bi11 1 0.66666667 0.33333333 0.76229233 1.0
O O12 1 0.68792700 0.91154200 0.29988700 1.0
O O13 1 0.89860767 0.24310033 0.13503433 1.0
O O14 1 0.08845800 0.77638500 0.29988700 1.0
O O15 1 0.22361500 0.31207300 0.29988700 1.0
O O16 1 0.34449267 0.10139233 0.13503433 1.0
O O17 1 0.75689967 0.65550733 0.13503433 1.0
O O18 1 0.35459367 0.24487533 0.63322033 1.0
O O19 1 0.56527433 0.57643367 0.46836767 1.0
O O20 1 0.75512467 0.10971833 0.63322033 1.0
O O21 1 0.89028167 0.64540633 0.63322033 1.0
O O22 1 0.01115933 0.43472567 0.46836767 1.0
O O23 1 0.42356633 0.98884067 0.46836767 1.0
O O24 1 0.02126033 0.57820867 0.96655367 1.0
O O25 1 0.23194100 0.90976700 0.80170100 1.0
O O26 1 0.42179133 0.44305167 0.96655367 1.0
O O27 1 0.55694833 0.97873967 0.96655367 1.0
O O28 1 0.67782600 0.76805900 0.80170100 1.0
O O29 1 0.09023300 0.32217400 0.80170100 1.0
|
[
[
1.9212876999344928,
1.3532934291313925,
2.2432442109451043
],
[
5.111931688254962,
3.600680712274303,
7.870765217039426
],
[
0.47603523853869467,
0.33530395284963066,
4.77277434500749
],
[
3.686556798491595,
2.596692359862836,
4.759557497501556
],
[
0.8338475061120628,
2.166777369908504,
6.391875161033035
],
[
5.51345923437639,
2.3667447041716616,
6.37359011835269
],
[
2.9737533303091244,
0.0554133470228731,
6.764813072117596
],
[
3.2960260854556016,
2.781376232830748,
8.04598642881754
],
[
2.6893412050649683,
0.4914080715061396,
4.005310076767057
],
[
2.093620269831442,
4.3943157067396745,
5.2356379213029625
]
] |
[
[
4.829411203381257,
0,
2.7592940882422696
],
[
1.626441876330349,
4.547295833158803,
2.7592940882422696
],
[
0,
0,
5.60594745
]
] |
[
26,
26,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.612289
| 0
| 0.062123
| 146
| 146
|
[
"Bi",
"Fe",
"O"
] |
mp-1030504
|
mp-1030504
|
MoW3Se8
|
# generated using pymatgen
data_MoW3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32132763
_cell_length_b 3.32132763
_cell_length_c 37.87051200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999271
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3Se8
_chemical_formula_sum 'Mo1 W3 Se8'
_cell_volume 361.78893331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09392000 1
W W1 1 0.00000000 0.00000000 0.46965600 1
W W2 1 0.33333300 0.66666700 0.28179900 1
W W3 1 0.33333300 0.66666700 0.65754100 1
Se Se4 1 0.00000000 0.00000000 0.32625700 1
Se Se5 1 0.00000000 0.00000000 0.70200000 1
Se Se6 1 0.33333300 0.66666700 0.04968100 1
Se Se7 1 0.33333300 0.66666700 0.42521500 1
Se Se8 1 0.33333300 0.66666700 0.13816800 1
Se Se9 1 0.33333300 0.66666700 0.51409800 1
Se Se10 1 0.00000000 0.00000000 0.23733700 1
Se Se11 1 0.00000000 0.00000000 0.61307600 1
|
# generated using pymatgen
data_MoW3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32132763
_cell_length_b 3.32132763
_cell_length_c 37.87051200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3Se8
_chemical_formula_sum 'Mo1 W3 Se8'
_cell_volume 361.78890582
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09392000 1.0
W W1 1 0.00000000 0.00000000 0.46965600 1.0
W W2 1 0.33333333 0.66666667 0.28179900 1.0
W W3 1 0.33333333 0.66666667 0.65754100 1.0
Se Se4 1 0.00000000 0.00000000 0.32625700 1.0
Se Se5 1 0.00000000 0.00000000 0.70200000 1.0
Se Se6 1 0.33333333 0.66666667 0.04968100 1.0
Se Se7 1 0.33333333 0.66666667 0.42521500 1.0
Se Se8 1 0.33333333 0.66666667 0.13816800 1.0
Se Se9 1 0.33333333 0.66666667 0.51409800 1.0
Se Se10 1 0.00000000 0.00000000 0.23733700 1.0
Se Se11 1 0.00000000 0.00000000 0.61307600 1.0
|
[
[
0,
0,
34.31371351296
],
[
0,
0,
20.084398816127997
],
[
1.660663997985738,
0.9587846654080965,
27.198639588912002
],
[
1.660663997985738,
0.9587846654080965,
12.969097669007999
],
[
0,
0,
25.514992366416
],
[
0,
0,
11.285412576000006
],
[
1.660663997985738,
0.9587846654080965,
35.989067093327996
],
[
1.660663997985738,
0.9587846654080965,
21.767402239920003
],
[
1.660663997985738,
0.9587846654080965,
32.638019097984
],
[
1.660663997985738,
0.9587846654080965,
18.401357521823996
],
[
0,
0,
28.882438293456
],
[
0,
0,
14.653009985088001
]
] |
[
[
3.3213279959714757,
0,
9.408556476511803e-16
],
[
-1.6606639979857387,
2.8763539962242897,
2.0337266254995824e-16
],
[
0,
0,
37.870512
]
] |
[
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.899977
| 1.1583
| 0.063224
| 156
| 156
|
[
"Mo",
"Se",
"W"
] |
mp-568895
|
mp-568895
|
BaSbAu
|
# generated using pymatgen
data_BaSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84555102
_cell_length_b 4.84555102
_cell_length_c 9.47830500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998667
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSbAu
_chemical_formula_sum 'Ba2 Sb2 Au2'
_cell_volume 192.72928569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1
Sb Sb2 1 0.66666700 0.33333300 0.25000000 1
Sb Sb3 1 0.33333300 0.66666700 0.75000000 1
Au Au4 1 0.33333300 0.66666700 0.25000000 1
Au Au5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_BaSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84555102
_cell_length_b 4.84555102
_cell_length_c 9.47830500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSbAu
_chemical_formula_sum 'Ba2 Sb2 Au2'
_cell_volume 192.72925951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb2 1 0.66666667 0.33333333 0.25000000 1.0
Sb Sb3 1 0.33333333 0.66666667 0.75000000 1.0
Au Au4 1 0.33333333 0.66666667 0.25000000 1.0
Au Au5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.7391525
],
[
9.309015781816333e-16,
2.797579997880877,
7.108728750000001
],
[
2.4227759981477694,
1.398789998940438,
2.369576250000001
],
[
2.4227759981477694,
1.398789998940438,
7.108728750000002
],
[
9.309015781816333e-16,
2.797579997880877,
2.3695762500000006
]
] |
[
[
4.845551996295538,
0,
1.3726331657794096e-15
],
[
-2.4227759981477686,
4.196369996821315,
2.967044273374096e-16
],
[
0,
0,
9.478305
]
] |
[
56,
56,
51,
51,
79,
79
] |
[
1,
1,
1
] | -0.989473
| 0.0895
| 0
| 194
| 194
|
[
"Ba",
"Sb",
"Au"
] |
mp-8672
|
mp-8672
|
La2PdO4
|
# generated using pymatgen
data_La2PdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94899446
_cell_length_b 6.94899446
_cell_length_c 6.94899446
_cell_angle_alpha 145.71073201
_cell_angle_beta 145.71073201
_cell_angle_gamma 49.27662343
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2PdO4
_chemical_formula_sum 'La2 Pd1 O4'
_cell_volume 106.01801960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65153200 0.65153200 0.00000000 1
La La1 1 0.34846800 0.34846800 0.00000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_La2PdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09691600
_cell_length_b 4.09691600
_cell_length_c 12.63268200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2PdO4
_chemical_formula_sum 'La4 Pd2 O8'
_cell_volume 212.03603937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.84846800 1.0
La La1 1 0.00000000 0.00000000 0.65153200 1.0
La La2 1 0.00000000 0.00000000 0.34846800 1.0
La La3 1 0.50000000 0.50000000 0.15153200 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.25000000 1.0
O O11 1 0.50000000 0.00000000 0.25000000 1.0
O O12 1 0.00000000 0.50000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.3079180787177074,
2.5390823485367635,
0.5322684599164798
],
[
1.2343762041689461,
1.358013033634432,
4.001308803216811
],
[
0,
0,
0
],
[
2.843005604152283,
0.9742738455427988,
2.266788631600841
],
[
0.6992886787343703,
2.9228215366283967,
2.26678863153245
],
[
1.5848622494560334,
3.8970953821711967,
5.137431562315773
],
[
-0.18628489198729298,
1.9485476910855983,
-0.6038542992508729
]
] |
[
[
3.9148640668612393,
0,
-1.207708598364963
],
[
-0.37256978397458596,
3.8970953821711967,
-1.2077085985017457
],
[
0,
0,
6.94899446
]
] |
[
57,
57,
46,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.982575
| 0
| 0.054606
| 139
| 139
|
[
"La",
"Pd",
"O"
] |
mp-1208991
|
mp-1208991
|
Sc3V2Si3
|
# generated using pymatgen
data_Sc3V2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64984243
_cell_length_b 7.64984243
_cell_length_c 5.17555400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3V2Si3
_chemical_formula_sum 'Sc6 V4 Si6'
_cell_volume 262.29646578
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24609700 0.00000000 0.75000000 1
Sc Sc1 1 0.75390300 0.00000000 0.25000000 1
Sc Sc2 1 0.00000000 0.24609700 0.75000000 1
Sc Sc3 1 0.00000000 0.75390300 0.25000000 1
Sc Sc4 1 0.75390300 0.75390300 0.75000000 1
Sc Sc5 1 0.24609700 0.24609700 0.25000000 1
V V6 1 0.33333300 0.66666700 0.50000000 1
V V7 1 0.66666700 0.33333300 0.50000000 1
V V8 1 0.66666700 0.33333300 0.00000000 1
V V9 1 0.33333300 0.66666700 0.00000000 1
Si Si10 1 0.59463100 0.00000000 0.75000000 1
Si Si11 1 0.40536900 0.00000000 0.25000000 1
Si Si12 1 0.00000000 0.59463100 0.75000000 1
Si Si13 1 0.00000000 0.40536900 0.25000000 1
Si Si14 1 0.40536900 0.40536900 0.75000000 1
Si Si15 1 0.59463100 0.59463100 0.25000000 1
|
# generated using pymatgen
data_Sc3V2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64984243
_cell_length_b 7.64984243
_cell_length_c 5.17555400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3V2Si3
_chemical_formula_sum 'Sc6 V4 Si6'
_cell_volume 262.29647575
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24609700 0.00000000 0.75000000 1.0
Sc Sc1 1 0.75390300 0.00000000 0.25000000 1.0
Sc Sc2 1 0.00000000 0.24609700 0.75000000 1.0
Sc Sc3 1 0.00000000 0.75390300 0.25000000 1.0
Sc Sc4 1 0.75390300 0.75390300 0.75000000 1.0
Sc Sc5 1 0.24609700 0.24609700 0.25000000 1.0
V V6 1 0.33333333 0.66666667 0.50000000 1.0
V V7 1 0.66666667 0.33333333 0.50000000 1.0
V V8 1 0.66666667 0.33333333 0.00000000 1.0
V V9 1 0.33333333 0.66666667 0.00000000 1.0
Si Si10 1 0.59463100 0.00000000 0.75000000 1.0
Si Si11 1 0.40536900 0.00000000 0.25000000 1.0
Si Si12 1 0.00000000 0.59463100 0.75000000 1.0
Si Si13 1 0.00000000 0.40536900 0.25000000 1.0
Si Si14 1 0.40536900 0.40536900 0.75000000 1.0
Si Si15 1 0.59463100 0.59463100 0.25000000 1.0
|
[
[
1.293888500000002,
4.994575434386326,
2.8836199004160408
],
[
3.8816655000000004,
1.6303821986066798,
0.9413017412487892
],
[
1.2938885,
5.075799211298086e-17,
1.88260327249571
],
[
3.8816655,
3.326713822610602e-17,
5.76723915750429
],
[
1.2938885000000007,
1.6303821986066798,
6.708540898753078
],
[
3.8816655000000018,
4.994575434386326,
4.766223172911751
],
[
2.5877770000000018,
4.416638421995338,
2.8444321952260154e-7
],
[
2.587777000000001,
2.208319210997669,
3.824921357221609
],
[
5.175554000000001,
2.208319210997669,
3.824921357221609
],
[
5.175554000000002,
4.416638421995338,
2.8444321996669075e-7
],
[
1.293888500000001,
2.685552450728742,
1.5505046609600297
],
[
3.8816655000000013,
3.939405182264264,
2.2744169807047996
],
[
1.2938885000000024,
6.624957632993006,
0.7239126656581616
],
[
3.8816655000000027,
6.624957632993006,
-0.7239118123284991
],
[
1.2938885000000016,
3.939405182264264,
5.375425956711469
],
[
3.881665500000001,
2.685552450728742,
6.09933811495336
]
] |
[
[
5.175554,
0,
3.1691128199571403e-16
],
[
2.5364105425394194e-15,
6.624957632993006,
-3.8249207883351692
],
[
0,
0,
7.64984243
]
] |
[
21,
21,
21,
21,
21,
21,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.650297
| 0
| 0.028166
| 193
| 193
|
[
"Sc",
"Si",
"V"
] |
mp-1275809
|
mp-1275809
|
LiFeWClO4
|
# generated using pymatgen
data_LiFeWClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13321093
_cell_length_b 7.08517201
_cell_length_c 7.16682524
_cell_angle_alpha 89.99523684
_cell_angle_beta 92.24726308
_cell_angle_gamma 89.99876972
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeWClO4
_chemical_formula_sum 'Li2 Fe2 W2 Cl2 O8'
_cell_volume 260.45468977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00073100 0.99425300 0.99536300 1
Li Li1 1 0.00074200 0.50576500 0.99538200 1
Fe Fe2 1 0.68541900 0.25001500 0.74807400 1
Fe Fe3 1 0.31584500 0.75000600 0.24991500 1
W W4 1 0.49995400 0.75000100 0.76497300 1
W W5 1 0.49902900 0.24999100 0.23626400 1
Cl Cl6 1 0.19149900 0.25000600 0.77890100 1
Cl Cl7 1 0.80955600 0.74998800 0.22528000 1
O O8 1 0.74627900 0.25000500 0.05870000 1
O O9 1 0.24572500 0.75000500 0.93898200 1
O O10 1 0.65953900 0.24997200 0.46382000 1
O O11 1 0.34458200 0.75000100 0.53687400 1
O O12 1 0.29428300 0.04089400 0.20905300 1
O O13 1 0.70626000 0.95750200 0.79466200 1
O O14 1 0.70626700 0.54249300 0.79470100 1
O O15 1 0.29429000 0.45910200 0.20905500 1
|
# generated using pymatgen
data_LiFeWClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13321093
_cell_length_b 7.08517201
_cell_length_c 7.16682524
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.24726308
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeWClO4
_chemical_formula_sum 'Li2 Fe2 W2 Cl2 O8'
_cell_volume 260.45469066
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99926900 0.25575600 0.00463700 1.0
Li Li1 1 0.99926900 0.74424400 0.00463700 1.0
Fe Fe2 1 0.31458100 0.00000000 0.25192600 1.0
Fe Fe3 1 0.68415500 0.50000000 0.75008500 1.0
W W4 1 0.50004600 0.50000000 0.23502700 1.0
W W5 1 0.50097100 0.00000000 0.76373600 1.0
Cl Cl6 1 0.80850100 0.00000000 0.22109900 1.0
Cl Cl7 1 0.19044400 0.50000000 0.77472000 1.0
O O8 1 0.25372100 0.00000000 0.94130000 1.0
O O9 1 0.75427500 0.50000000 0.06101800 1.0
O O10 1 0.34046100 0.00000000 0.53618000 1.0
O O11 1 0.65541800 0.50000000 0.46312600 1.0
O O12 1 0.70571700 0.20911500 0.79094700 1.0
O O13 1 0.29374000 0.29250700 0.20533800 1.0
O O14 1 0.29374000 0.70749300 0.20533800 1.0
O O15 1 0.70571700 0.79088500 0.79094700 1.0
|
[
[
0.003923850545701389,
7.0444534999583786,
7.134031158151662
],
[
0.00389460771284539,
3.5834320081573297,
7.133877389214271
],
[
3.5157381820154407,
1.771399273416418,
5.2234990768361405
],
[
1.6201836084823353,
5.313921498541903,
1.7279643778926699
],
[
2.5645270950238745,
5.313886072681987,
5.382236871940748
],
[
2.5596948414139997,
1.7712292292888177,
1.5929635426612605
],
[
0.9822925840475871,
1.771335506868568,
5.54384893689717
],
[
4.152557185741749,
5.313793965446203,
1.4520335521494554
],
[
3.827905128342973,
1.7713284216965846,
0.2706259498168409
],
[
1.260519684556492,
5.313914413369921,
6.680501171994437
],
[
3.3829928472261908,
1.771094611021134,
3.191509537059289
],
[
1.7675832393342141,
5.313886072681987,
3.7787650835700766
],
[
1.5094620840844726,
0.2897410230869788,
1.4390359740625709
],
[
3.6227612227962354,
6.784066344398404,
5.553608890540248
],
[
3.6227243487107343,
3.843656204761686,
5.553642543135696
],
[
1.5095713288517785,
3.2528166278984236,
1.4392952275715185
]
] |
[
[
5.129263031238965,
0,
-0.20128389959637927
],
[
0.00017536710461593357,
7.0851719833466715,
0.0005890103627016152
],
[
0,
0,
7.16682524
]
] |
[
3,
3,
26,
26,
74,
74,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.012238
| 3.4565
| 0.039018
| 6
| 6
|
[
"Cl",
"Fe",
"Li",
"O",
"W"
] |
mp-979911
|
mp-979911
|
Y2Au
|
# generated using pymatgen
data_Y2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98281600
_cell_length_b 7.18228600
_cell_length_c 8.99945700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Au
_chemical_formula_sum 'Y8 Au4'
_cell_volume 322.07265349
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.14804700 0.58064300 1
Y Y1 1 0.75000000 0.48441100 0.67596200 1
Y Y2 1 0.75000000 0.98441100 0.82403800 1
Y Y3 1 0.25000000 0.64804700 0.91935700 1
Y Y4 1 0.75000000 0.35195300 0.08064300 1
Y Y5 1 0.25000000 0.01558900 0.17596200 1
Y Y6 1 0.25000000 0.51558900 0.32403800 1
Y Y7 1 0.75000000 0.85195300 0.41935700 1
Au Au8 1 0.25000000 0.74252400 0.60000400 1
Au Au9 1 0.25000000 0.24252400 0.89999600 1
Au Au10 1 0.75000000 0.75747600 0.10000400 1
Au Au11 1 0.75000000 0.25747600 0.39999600 1
|
# generated using pymatgen
data_Y2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98281600
_cell_length_b 7.18228600
_cell_length_c 8.99945700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Au
_chemical_formula_sum 'Y8 Au4'
_cell_volume 322.07265349
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.64804700 0.08064300 1.0
Y Y1 1 0.75000000 0.98441100 0.17596200 1.0
Y Y2 1 0.75000000 0.48441100 0.32403800 1.0
Y Y3 1 0.25000000 0.14804700 0.41935700 1.0
Y Y4 1 0.75000000 0.85195300 0.58064300 1.0
Y Y5 1 0.25000000 0.51558900 0.67596200 1.0
Y Y6 1 0.25000000 0.01558900 0.82403800 1.0
Y Y7 1 0.75000000 0.35195300 0.91935700 1.0
Au Au8 1 0.25000000 0.24252400 0.10000400 1.0
Au Au9 1 0.25000000 0.74252400 0.39999600 1.0
Au Au10 1 0.75000000 0.25747600 0.60000400 1.0
Au Au11 1 0.75000000 0.75747600 0.89999600 1.0
|
[
[
1.245704,
1.0633158954420001,
5.225471710851
],
[
3.7371119999999998,
3.479178343546,
6.083290952634
],
[
3.7371119999999993,
7.070321343546,
7.415894547366001
],
[
1.2457039999999997,
4.6544588954420005,
8.273713789149
],
[
3.7371119999999998,
2.5278271045580003,
0.7257432108510004
],
[
1.245704,
0.11196465645400001,
1.583562452634
],
[
1.2457039999999997,
3.7031076564539998,
2.916166047366
],
[
3.7371119999999993,
6.118970104558,
3.7739852891490004
],
[
1.2457039999999997,
5.333019729864,
5.399710197828
],
[
1.245704,
1.741876729864,
8.099475302172
],
[
3.7371119999999993,
5.4404092701360005,
0.8999816978280005
],
[
3.7371119999999998,
1.8492662701359999,
3.5997468021720005
]
] |
[
[
4.982816,
0,
3.051094832570109e-16
],
[
-4.3978817802304237e-16,
7.182286,
4.3978817802304237e-16
],
[
0,
0,
8.999457
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.646644
| 0
| 0
| 62
| 62
|
[
"Au",
"Y"
] |
mp-1219850
|
mp-1219850
|
Pr2NiGe4
|
# generated using pymatgen
data_Pr2NiGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13663400
_cell_length_b 4.20140800
_cell_length_c 8.67709195
_cell_angle_alpha 75.98962539
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2NiGe4
_chemical_formula_sum 'Pr2 Ni1 Ge4'
_cell_volume 146.31897809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.89045000 0.21910000 1
Pr Pr1 1 0.75000000 0.10374700 0.79250500 1
Ni Ni2 1 0.25000000 0.68488000 0.63024000 1
Ge Ge3 1 0.25000000 0.54481800 0.91036500 1
Ge Ge4 1 0.75000000 0.45377800 0.09244400 1
Ge Ge5 1 0.25000000 0.25412200 0.49175600 1
Ge Ge6 1 0.75000000 0.75220500 0.49558900 1
|
# generated using pymatgen
data_Pr2NiGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20140800
_cell_length_b 16.83792999
_cell_length_c 4.13663400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2NiGe4
_chemical_formula_sum 'Pr4 Ni2 Ge8'
_cell_volume 292.63795607
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.39045000 0.50000000 1.0
Pr Pr1 1 0.00000000 0.10374750 0.00000000 1.0
Pr Pr2 1 0.00000000 0.89045000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.60374750 0.00000000 1.0
Ni Ni4 1 0.50000000 0.18488000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.68488000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.04481750 0.50000000 1.0
Ge Ge7 1 0.00000000 0.45377800 0.00000000 1.0
Ge Ge8 1 0.00000000 0.25412200 0.50000000 1.0
Ge Ge9 1 0.50000000 0.25220550 0.00000000 1.0
Ge Ge10 1 0.00000000 0.54481750 0.50000000 1.0
Ge Ge11 1 0.50000000 0.95377800 0.00000000 1.0
Ge Ge12 1 0.50000000 0.75412200 0.50000000 1.0
Ge Ge13 1 0.00000000 0.75220550 0.00000000 1.0
|
[
[
1.0341585,
0.4465722370578221,
1.7897219903477608
],
[
3.1024754999999993,
3.653503063510242,
5.965014948656798
],
[
1.0341584999999998,
1.2845626959530898,
5.148125911441228
],
[
1.0341584999999995,
1.8555188551409458,
7.436331119643895
],
[
3.1024754999999997,
2.2266324095864687,
0.2465545300634329
],
[
1.0341584999999998,
3.040514897601224,
3.508341236634611
],
[
3.1024754999999997,
1.0101133811912912,
4.048227489289908
]
] |
[
[
4.136634,
0,
2.5329577936720563e-16
],
[
-2.496089733915722e-16,
4.07642388916314,
-1.0171516397883187
],
[
0,
0,
8.677092434899915
]
] |
[
59,
59,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.687593
| 0
| 0.022373
| 38
| 38
|
[
"Ge",
"Ni",
"Pr"
] |
mp-13363
|
mp-13363
|
SiPt3
|
# generated using pymatgen
data_SiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54219181
_cell_length_b 5.54219181
_cell_length_c 5.44610053
_cell_angle_alpha 61.31671648
_cell_angle_beta 61.31671648
_cell_angle_gamma 91.05125768
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPt3
_chemical_formula_sum 'Si2 Pt6'
_cell_volume 121.83728815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.71461400 0.71461400 0.07359000 1
Si Si1 1 0.28538600 0.28538600 0.92641000 1
Pt Pt2 1 0.72588400 0.27411600 0.50000000 1
Pt Pt3 1 0.27411600 0.72588400 0.50000000 1
Pt Pt4 1 0.81553000 0.18447000 0.00000000 1
Pt Pt5 1 0.18447000 0.81553000 0.00000000 1
Pt Pt6 1 0.71663300 0.71663300 0.63702100 1
Pt Pt7 1 0.28336700 0.28336700 0.36297900 1
|
# generated using pymatgen
data_SiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76561000
_cell_length_b 7.90941600
_cell_length_c 5.44610053
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.24271427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPt3
_chemical_formula_sum 'Si4 Pt12'
_cell_volume 243.67457651
_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
Si Si0 1 0.28538600 0.00000000 0.07359000 1.0
Si Si1 1 0.71461400 0.00000000 0.92641000 1.0
Si Si2 1 0.78538600 0.50000000 0.07359000 1.0
Si Si3 1 0.21461400 0.50000000 0.92641000 1.0
Pt Pt4 1 0.50000000 0.77411600 0.50000000 1.0
Pt Pt5 1 0.50000000 0.22588400 0.50000000 1.0
Pt Pt6 1 0.50000000 0.68447000 0.00000000 1.0
Pt Pt7 1 0.50000000 0.31553000 0.00000000 1.0
Pt Pt8 1 0.28336700 0.00000000 0.63702100 1.0
Pt Pt9 1 0.71663300 0.00000000 0.36297900 1.0
Pt Pt10 1 0.00000000 0.27411600 0.50000000 1.0
Pt Pt11 1 0.00000000 0.72588400 0.50000000 1.0
Pt Pt12 1 0.00000000 0.18447000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.81553000 0.00000000 1.0
Pt Pt14 1 0.78336700 0.50000000 0.63702100 1.0
Pt Pt15 1 0.21663300 0.50000000 0.36297900 1.0
|
[
[
2.219613039353014,
3.288086418414188,
1.4662736345255591
],
[
-0.5296147552251214,
1.3131198529633499,
1.3602846575908323
],
[
1.5424816670552886,
1.2612642582849252,
2.688139919459897
],
[
0.14751661707260436,
3.3399420130926125,
0.13841837265649434
],
[
4.208184271653301,
0.8487845208810143,
1.887114824328721
],
[
2.2596030431420457,
3.752421750496523,
-1.674508131094761
],
[
-0.4785756615022428,
3.2973762538760987,
2.950039387305414
],
[
2.168573945630137,
1.3038300175014386,
-0.12348109518902235
]
] |
[
[
4.777789030667455,
0,
-2.6139515988824322
],
[
-3.087790746539561,
4.601206271377538,
-0.10168191900117594
],
[
0,
0,
5.54219181
]
] |
[
14,
14,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.489017
| 0
| 0.046264
| 12
| 12
|
[
"Si",
"Pt"
] |
mp-865983
|
mp-865983
|
TmCdHg2
|
# generated using pymatgen
data_TmCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08963865
_cell_length_b 5.08963865
_cell_length_c 5.08963865
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCdHg2
_chemical_formula_sum 'Tm1 Cd1 Hg2'
_cell_volume 93.22788897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TmCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19783601
_cell_length_b 7.19783601
_cell_length_c 7.19783601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCdHg2
_chemical_formula_sum 'Tm4 Cd4 Hg8'
_cell_volume 372.91155686
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.938504244655424,
2.0778362779413038,
5.089638650000001
],
[
4.407756366983135,
3.116754416911956,
7.634457975000001
],
[
1.4692521223277122,
1.0389181389706528,
2.5448193250000015
]
] |
[
[
4.407756366983135,
0,
2.5448193250000006
],
[
1.469252122327712,
4.1556725558826075,
2.5448193250000006
],
[
0,
0,
5.08963865
]
] |
[
69,
48,
80,
80
] |
[
1,
1,
1
] | -0.332128
| 0
| 0
| 225
| 225
|
[
"Tm",
"Cd",
"Hg"
] |
mp-1211665
|
mp-1211665
|
K3LuF6
|
# generated using pymatgen
data_K3LuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56030400
_cell_length_b 6.34381500
_cell_length_c 11.06316882
_cell_angle_alpha 55.33020283
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3LuF6
_chemical_formula_sum 'K6 Lu2 F12'
_cell_volume 378.66952879
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
K K1 1 0.00000000 0.50000000 0.50000000 1
K K2 1 0.04964400 0.73538600 0.75263400 1
K K3 1 0.95035600 0.26461400 0.24736600 1
K K4 1 0.54964400 0.26461400 0.74736600 1
K K5 1 0.45035600 0.73538600 0.25263400 1
Lu Lu6 1 0.50000000 0.00000000 0.50000000 1
Lu Lu7 1 0.00000000 0.00000000 0.00000000 1
F F8 1 0.76876800 0.77005400 0.56276900 1
F F9 1 0.23123200 0.22994600 0.43723100 1
F F10 1 0.26876800 0.22994600 0.93723100 1
F F11 1 0.73123200 0.77005400 0.06276900 1
F F12 1 0.45231300 0.88253900 0.72053000 1
F F13 1 0.54768700 0.11746100 0.27947000 1
F F14 1 0.95231300 0.11746100 0.77947000 1
F F15 1 0.04768700 0.88253900 0.22053000 1
F F16 1 0.32567600 0.67997200 0.54567300 1
F F17 1 0.67432400 0.32002800 0.45432700 1
F F18 1 0.82567600 0.32002800 0.95432700 1
F F19 1 0.17432400 0.67997200 0.04567300 1
|
# generated using pymatgen
data_K3LuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34381500
_cell_length_b 6.56030400
_cell_length_c 11.06316882
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.66979717
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3LuF6
_chemical_formula_sum 'K6 Lu2 F12'
_cell_volume 378.66952860
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1.0
K K1 1 0.50000000 0.00000000 0.50000000 1.0
K K2 1 0.26461400 0.95035600 0.75263400 1.0
K K3 1 0.73538600 0.04964400 0.24736600 1.0
K K4 1 0.73538600 0.45035600 0.74736600 1.0
K K5 1 0.26461400 0.54964400 0.25263400 1.0
Lu Lu6 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.00000000 0.00000000 0.00000000 1.0
F F8 1 0.22994600 0.23123200 0.56276900 1.0
F F9 1 0.77005400 0.76876800 0.43723100 1.0
F F10 1 0.77005400 0.73123200 0.93723100 1.0
F F11 1 0.22994600 0.26876800 0.06276900 1.0
F F12 1 0.11746100 0.54768700 0.72053000 1.0
F F13 1 0.88253900 0.45231300 0.27947000 1.0
F F14 1 0.88253900 0.04768700 0.77947000 1.0
F F15 1 0.11746100 0.95231300 0.22053000 1.0
F F16 1 0.32002800 0.67432400 0.54567300 1.0
F F17 1 0.67997200 0.32567600 0.45432700 1.0
F F18 1 0.67997200 0.17432400 0.95432700 1.0
F F19 1 0.32002800 0.82567600 0.04567300 1.0
|
[
[
3.171858501757161,
3.280152,
0.01763046757933562
],
[
-9.506423872419169e-49,
1.5525168365340786e-32,
4.54948877624101
],
[
3.0958607720550586,
0.325679731776,
2.2679857228234015
],
[
3.247856231459262,
6.2346242682240005,
6.86625276481729
],
[
0.07599772970210059,
3.6058317317760005,
2.299133520996945
],
[
6.2677192738122205,
2.954472268224,
6.835104966643748
],
[
3.1718585017571606,
3.280152,
4.567119243820346
],
[
0,
0,
0
],
[
2.1113349242606474,
5.043351785472001,
3.990090704471581
],
[
4.232382079253675,
1.516952214528,
5.144147783169111
],
[
1.0605235774965147,
1.763199785472,
0.5770285393487647
],
[
5.283193426017808,
4.797104214528,
8.557209948291927
],
[
3.825699069592378,
2.9673107831520005,
2.5641560334973557
],
[
2.5180179339219433,
3.5929932168480003,
6.5700824541433365
],
[
5.689876435679104,
6.247462783152,
2.038224145481662
],
[
0.6538405678352182,
0.31284121684800004,
7.09601434215903
],
[
1.4314280232579897,
2.1365335655040005,
4.1418676282003775
],
[
4.912288980256332,
4.423770434496,
4.992370859440315
],
[
1.7404304784991709,
5.416685565504001,
0.4252516156199694
],
[
4.603286525015151,
1.143618434496,
8.708986872020724
]
] |
[
[
6.343717003514322,
0,
0.03526093515867045
],
[
-4.017027647516789e-16,
6.560304,
4.017027647516789e-16
],
[
0,
0,
9.09897755248202
]
] |
[
19,
19,
19,
19,
19,
19,
71,
71,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.638641
| 6.7229
| 0
| 14
| 14
|
[
"F",
"K",
"Lu"
] |
mp-674493
|
mp-674493
|
In2NiS4
|
# generated using pymatgen
data_In2NiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46027905
_cell_length_b 7.46027905
_cell_length_c 7.46027905
_cell_angle_alpha 120.47959266
_cell_angle_beta 118.72708824
_cell_angle_gamma 90.69503893
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2NiS4
_chemical_formula_sum 'In4 Ni2 S8'
_cell_volume 295.24771332
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61519000 0.86519000 0.75000000 1
In In1 1 0.00000000 0.50000000 0.50000000 1
In In2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.38481000 0.13481000 0.25000000 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1
S S6 1 0.20388300 0.74828300 0.45560000 1
S S7 1 0.79268400 0.74828300 0.04440000 1
S S8 1 0.77444300 0.76621600 0.49177400 1
S S9 1 0.77444300 0.28266900 0.00822600 1
S S10 1 0.22555700 0.71733100 0.99177400 1
S S11 1 0.22555700 0.23378400 0.50822600 1
S S12 1 0.20731600 0.25171700 0.95560000 1
S S13 1 0.79611700 0.25171700 0.54440000 1
|
# generated using pymatgen
data_In2NiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40613401
_cell_length_b 7.60335200
_cell_length_c 10.48624201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2NiS4
_chemical_formula_sum 'In8 Ni4 S16'
_cell_volume 590.49542773
_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 0.00000000 0.75000000 0.13481000 1.0
In In1 1 0.50000000 0.00000000 0.00000000 1.0
In In2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.00000000 0.25000000 0.86519000 1.0
In In4 1 0.50000000 0.25000000 0.63481000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.00000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.75000000 0.36519000 1.0
Ni Ni8 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.75000000 1.0
S S12 1 0.00000000 0.45560000 0.25171700 1.0
S S13 1 0.50000000 0.54440000 0.75171700 1.0
S S14 1 0.25822650 0.75000000 0.97555750 1.0
S S15 1 0.74177350 0.75000000 0.97555750 1.0
S S16 1 0.25822650 0.25000000 0.02444250 1.0
S S17 1 0.74177350 0.25000000 0.02444250 1.0
S S18 1 0.50000000 0.45560000 0.24828300 1.0
S S19 1 0.00000000 0.54440000 0.74828300 1.0
S S20 1 0.50000000 0.95560000 0.75171700 1.0
S S21 1 0.00000000 0.04440000 0.25171700 1.0
S S22 1 0.75822650 0.25000000 0.47555750 1.0
S S23 1 0.24177350 0.25000000 0.47555750 1.0
S S24 1 0.75822650 0.75000000 0.52444250 1.0
S S25 1 0.24177350 0.75000000 0.52444250 1.0
S S26 1 0.00000000 0.95560000 0.74828300 1.0
S S27 1 0.50000000 0.04440000 0.24828300 1.0
|
[
[
7.522830936735967,
5.446467959301251,
9.224052123344487
],
[
5.4300940345869835,
6.1555226085840475,
5.4237901296041295
],
[
4.322382562542884,
3.077761304292024,
7.361082331207667
],
[
1.1219341883498022,
0.7090546492827965,
5.498112539070848
],
[
4.322382562542884,
3.0777613042920238,
11.091221856057604
],
[
1.107711472044099,
3.077761304292024,
1.7928473232464
],
[
6.377973765767038,
4.353905784935842,
11.226308961261253
],
[
5.466998280500152,
1.8227548882860831,
5.359255234072045
],
[
3.4247935654271466,
4.466188672839024,
5.323492822164371
],
[
6.533686902941217,
4.466182517316416,
7.1011040258047595
],
[
2.111078222144552,
1.6893400912676313,
7.621060636610575
],
[
5.219971559658623,
1.6893339357450228,
9.398671840250964
],
[
3.1777668445856166,
4.332767720297965,
9.362909428343288
],
[
2.266791359318731,
1.8016168236482055,
3.4958557011540803
]
] |
[
[
6.429342180997573,
0,
3.676190966222662
],
[
2.215422944088197,
6.155522608584048,
3.585694646492799
],
[
0,
0,
7.460279049699874
]
] |
[
49,
49,
49,
49,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.701748
| 0
| 0.073209
| 74
| 74
|
[
"In",
"Ni",
"S"
] |
mp-1206873
|
mp-1206873
|
Cs2NaTbF6
|
# generated using pymatgen
data_Cs2NaTbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50161492
_cell_length_b 6.50161492
_cell_length_c 6.50161492
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTbF6
_chemical_formula_sum 'Cs2 Na1 Tb1 F6'
_cell_volume 194.33397440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75975800 0.75975800 0.24024200 1
F F5 1 0.24024200 0.24024200 0.75975800 1
F F6 1 0.75975800 0.24024200 0.75975800 1
F F7 1 0.24024200 0.75975800 0.24024200 1
F F8 1 0.24024200 0.75975800 0.75975800 1
F F9 1 0.75975800 0.24024200 0.24024200 1
|
# generated using pymatgen
data_Cs2NaTbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19467200
_cell_length_b 9.19467200
_cell_length_c 9.19467200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTbF6
_chemical_formula_sum 'Cs8 Na4 Tb4 F24'
_cell_volume 777.33589687
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb12 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb13 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb14 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.75975800 0.00000000 0.00000000 1.0
F F17 1 0.74024200 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.25975800 1.0
F F19 1 0.00000000 0.50000000 0.74024200 1.0
F F20 1 0.00000000 0.75975800 0.00000000 1.0
F F21 1 0.00000000 0.24024200 0.00000000 1.0
F F22 1 0.75975800 0.50000000 0.50000000 1.0
F F23 1 0.74024200 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.75975800 1.0
F F25 1 0.00000000 0.00000000 0.24024200 1.0
F F26 1 0.00000000 0.25975800 0.50000000 1.0
F F27 1 0.00000000 0.74024200 0.50000000 1.0
F F28 1 0.25975800 0.00000000 0.50000000 1.0
F F29 1 0.24024200 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.75975800 1.0
F F31 1 0.50000000 0.50000000 0.24024200 1.0
F F32 1 0.50000000 0.75975800 0.50000000 1.0
F F33 1 0.50000000 0.24024200 0.50000000 1.0
F F34 1 0.25975800 0.50000000 0.00000000 1.0
F F35 1 0.24024200 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.25975800 1.0
F F37 1 0.50000000 0.00000000 0.74024200 1.0
F F38 1 0.50000000 0.25975800 0.00000000 1.0
F F39 1 0.50000000 0.74024200 0.00000000 1.0
|
[
[
1.876854562114644,
1.3271365881721726,
3.2508074600000003
],
[
5.630563686343932,
3.981409764516518,
9.752422379999999
],
[
3.7537091242292875,
2.654273176344345,
6.501614919999998
],
[
0,
0,
0
],
[
5.703821073612391,
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],
[
1.8035971748461852,
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],
[
4.72876509892084,
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4.81276843161064
],
[
2.7786531495377376,
4.033210559826054,
8.190461408389359
],
[
4.72876509892084,
1.2753357928626368,
8.190461408389359
],
[
2.7786531495377385,
4.0332105598260535,
4.812768431610639
]
] |
[
[
5.630563686343931,
0,
3.250807459999999
],
[
1.876854562114645,
5.3085463526886905,
3.2508074599999985
],
[
0,
0,
6.50161492
]
] |
[
55,
55,
11,
65,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.589691
| 6.8618
| 0
| 225
| 225
|
[
"Cs",
"F",
"Na",
"Tb"
] |
mp-22662
|
mp-22662
|
TiGaPt
|
# generated using pymatgen
data_TiGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41601820
_cell_length_b 4.41601820
_cell_length_c 5.51572000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000296
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaPt
_chemical_formula_sum 'Ti2 Ga2 Pt2'
_cell_volume 93.15250519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.25000000 1
Ga Ga3 1 0.66666700 0.33333300 0.75000000 1
Pt Pt4 1 0.33333300 0.66666700 0.75000000 1
Pt Pt5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_TiGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41601820
_cell_length_b 4.41601820
_cell_length_c 5.51572000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGaPt
_chemical_formula_sum 'Ti2 Ga2 Pt2'
_cell_volume 93.15250806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.25000000 1.0
Ga Ga3 1 0.66666667 0.33333333 0.75000000 1.0
Pt Pt4 1 0.33333333 0.66666667 0.75000000 1.0
Pt Pt5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
2.75786
],
[
2.2080090012128237,
1.2747946672697434,
4.136790000000001
],
[
-5.334998369901237e-16,
2.5495893345394873,
1.37893
],
[
2.2080090012128237,
1.2747946672697434,
1.3789300000000002
],
[
-5.334998369901237e-16,
2.5495893345394873,
4.13679
]
] |
[
[
4.4160180024256475,
0,
1.2509560882728118e-15
],
[
-2.2080090012128246,
3.8243840018092303,
2.704031276803228e-16
],
[
0,
0,
5.51572
]
] |
[
22,
22,
31,
31,
78,
78
] |
[
1,
1,
1
] | -0.813703
| 0
| 0
| 194
| 194
|
[
"Ti",
"Ga",
"Pt"
] |
mp-1103225
|
mp-1103225
|
Pr2Al
|
# generated using pymatgen
data_Pr2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31084500
_cell_length_b 6.82017300
_cell_length_c 9.92515400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al
_chemical_formula_sum 'Pr8 Al4'
_cell_volume 359.49782865
_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 0.25000000 0.80616400 0.92293200 1
Pr Pr1 1 0.25000000 0.30616400 0.57706800 1
Pr Pr2 1 0.75000000 0.19383600 0.07706800 1
Pr Pr3 1 0.75000000 0.69383600 0.42293200 1
Pr Pr4 1 0.25000000 0.97728000 0.29801400 1
Pr Pr5 1 0.25000000 0.47728000 0.20198600 1
Pr Pr6 1 0.75000000 0.02272000 0.70198600 1
Pr Pr7 1 0.75000000 0.52272000 0.79801400 1
Al Al8 1 0.25000000 0.28910700 0.89802200 1
Al Al9 1 0.25000000 0.78910700 0.60197800 1
Al Al10 1 0.75000000 0.71089300 0.10197800 1
Al Al11 1 0.75000000 0.21089300 0.39802200 1
|
# generated using pymatgen
data_Pr2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31084500
_cell_length_b 6.82017300
_cell_length_c 9.92515400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al
_chemical_formula_sum 'Pr8 Al4'
_cell_volume 359.49782865
_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 0.25000000 0.30616400 0.42293200 1.0
Pr Pr1 1 0.25000000 0.80616400 0.07706800 1.0
Pr Pr2 1 0.75000000 0.69383600 0.57706800 1.0
Pr Pr3 1 0.75000000 0.19383600 0.92293200 1.0
Pr Pr4 1 0.25000000 0.47728000 0.79801400 1.0
Pr Pr5 1 0.25000000 0.97728000 0.70198600 1.0
Pr Pr6 1 0.75000000 0.52272000 0.20198600 1.0
Pr Pr7 1 0.75000000 0.02272000 0.29801400 1.0
Al Al8 1 0.25000000 0.78910700 0.39802200 1.0
Al Al9 1 0.25000000 0.28910700 0.10197800 1.0
Al Al10 1 0.75000000 0.21089300 0.60197800 1.0
Al Al11 1 0.75000000 0.71089300 0.89802200 1.0
|
[
[
1.3277112499999995,
5.4981779463719995,
9.160242231527999
],
[
1.3277112499999997,
2.0880914463719997,
5.727488768472
],
[
3.9831337499999995,
1.321995053628,
0.7649117684720003
],
[
3.983133749999999,
4.732081553627999,
4.197665231528
],
[
1.3277112499999995,
6.66521866944,
2.9578348441560003
],
[
1.3277112499999997,
3.2551321694399995,
2.004742155844
],
[
3.9831337499999995,
0.15495433056,
6.967319155844
],
[
3.9831337499999995,
3.5650408305599997,
7.920411844156
],
[
1.3277112499999997,
1.9717597555109998,
8.913006645388
],
[
1.3277112499999997,
5.381846255510999,
5.974724354612
],
[
3.983133749999999,
4.848413244489,
1.0121473546120003
],
[
3.9831337499999995,
1.438326744489,
3.9504296453879997
]
] |
[
[
5.310845,
0,
3.2519546650088623e-16
],
[
-4.1761515170406006e-16,
6.820173,
4.1761515170406006e-16
],
[
0,
0,
9.925154
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.233504
| 0
| 0.024147
| 62
| 62
|
[
"Al",
"Pr"
] |
mp-1227322
|
mp-1227322
|
Bi2PdPt
|
# generated using pymatgen
data_Bi2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36804394
_cell_length_b 4.36804394
_cell_length_c 5.66779700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999910
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2PdPt
_chemical_formula_sum 'Bi2 Pd1 Pt1'
_cell_volume 93.65240179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.24229600 1
Bi Bi1 1 0.66666700 0.33333300 0.75770400 1
Pd Pd2 1 0.00000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Bi2PdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36804394
_cell_length_b 4.36804394
_cell_length_c 5.66779700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2PdPt
_chemical_formula_sum 'Bi2 Pd1 Pt1'
_cell_volume 93.65240092
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.24229600 1.0
Bi Bi1 1 0.66666667 0.33333333 0.75770400 1.0
Pd Pd2 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.1840219997103323,
1.2609456665778005,
4.294512458088001
],
[
-1.3620364074398286e-17,
2.5218913331556014,
1.373284541912001
],
[
0,
0,
2.8338985
],
[
0,
0,
0
]
] |
[
[
4.368043999420664,
0,
1.237366159267781e-15
],
[
-2.184021999710332,
3.782836999733402,
2.6746555148279965e-16
],
[
0,
0,
5.667797
]
] |
[
83,
83,
46,
78
] |
[
1,
1,
1
] | -0.30269
| 0
| 0
| 164
| 164
|
[
"Bi",
"Pd",
"Pt"
] |
mp-558828
|
mp-558828
|
K3Nb3(BO6)2
|
# generated using pymatgen
data_K3Nb3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91678360
_cell_length_b 8.91678360
_cell_length_c 4.03286500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999702
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Nb3(BO6)2
_chemical_formula_sum 'K3 Nb3 B2 O12'
_cell_volume 277.69034670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59660700 0.49833900 1
K K1 1 0.59660700 0.00000000 0.49833900 1
K K2 1 0.40339300 0.40339300 0.49833900 1
Nb Nb3 1 0.24714900 0.00000000 0.02011100 1
Nb Nb4 1 0.75285100 0.75285100 0.02011100 1
Nb Nb5 1 0.00000000 0.24714900 0.02011100 1
B B6 1 0.33333300 0.66666700 0.98223900 1
B B7 1 0.66666700 0.33333300 0.98223900 1
O O8 1 0.26230100 0.00000000 0.48144500 1
O O9 1 0.31637000 0.81194300 0.98178400 1
O O10 1 0.18805700 0.50442800 0.98178400 1
O O11 1 0.82090800 0.00000000 0.98634500 1
O O12 1 0.81194300 0.31637000 0.98178400 1
O O13 1 0.49557200 0.68363000 0.98178400 1
O O14 1 0.00000000 0.82090800 0.98634500 1
O O15 1 0.17909200 0.17909200 0.98634500 1
O O16 1 0.68363000 0.49557200 0.98178400 1
O O17 1 0.73769900 0.73769900 0.48144500 1
O O18 1 0.50442800 0.18805700 0.98178400 1
O O19 1 0.00000000 0.26230100 0.48144500 1
|
# generated using pymatgen
data_K3Nb3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91678360
_cell_length_b 8.91678360
_cell_length_c 4.03286500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Nb3(BO6)2
_chemical_formula_sum 'K3 Nb3 B2 O12'
_cell_volume 277.69033848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59660700 0.49833900 1.0
K K1 1 0.59660700 0.00000000 0.49833900 1.0
K K2 1 0.40339300 0.40339300 0.49833900 1.0
Nb Nb3 1 0.24714900 0.00000000 0.02011100 1.0
Nb Nb4 1 0.75285100 0.75285100 0.02011100 1.0
Nb Nb5 1 0.00000000 0.24714900 0.02011100 1.0
B B6 1 0.33333333 0.66666667 0.98223900 1.0
B B7 1 0.66666667 0.33333333 0.98223900 1.0
O O8 1 0.26230100 0.00000000 0.48144500 1.0
O O9 1 0.31637000 0.81194300 0.98178400 1.0
O O10 1 0.18805700 0.50442700 0.98178400 1.0
O O11 1 0.82090800 0.00000000 0.98634500 1.0
O O12 1 0.81194300 0.31637000 0.98178400 1.0
O O13 1 0.49557300 0.68363000 0.98178400 1.0
O O14 1 0.00000000 0.82090800 0.98634500 1.0
O O15 1 0.17909200 0.17909200 0.98634500 1.0
O O16 1 0.68363000 0.49557300 0.98178400 1.0
O O17 1 0.73769900 0.73769900 0.48144500 1.0
O O18 1 0.50442700 0.18805700 0.98178400 1.0
O O19 1 0.00000000 0.26230100 0.48144500 1.0
|
[
[
2.0231310887650005,
2.8980021125777206e-16,
5.3198155132452
],
[
2.023131088765002,
3.1150658332721766,
1.7984838813603012
],
[
2.0231310887650014,
4.607095516260851,
-2.659907996241372
],
[
3.9517600519850022,
5.8136368941572885,
3.3565044226498326
],
[
3.951760051985001,
1.9085244553757377,
7.8148964257578974
],
[
3.951760051985,
6.452465136863768e-17,
2.2037741499564003
],
[
0.07162771526500208,
5.1481075663553515,
-2.6775724765017225e-7
],
[
0.0716277152650011,
2.574053783177676,
4.458391666121376
],
[
2.091262310075002,
5.696630705389165,
3.28895087618182
],
[
0.07346266884000206,
5.279101163381263,
1.3710265381984694
],
[
0.07346266884000244,
6.269954852623894,
-0.7989485950572344
],
[
0.05506877157500042,
1.382977320410569,
0.7984622323158287
],
[
0.07346266884000059,
1.4522064969091335,
3.659434538734163
],
[
0.07346266884000152,
3.8952744052222457,
-0.5720653712379801
],
[
0.055068771575002846,
7.722161349533027,
2.8614667898729285
],
[
0.05506877157500232,
6.339184029122458,
-3.6599298254605
],
[
0.07346266884000097,
2.4430601861517633,
5.829409568919659
],
[
2.0912623100750007,
2.0255306441438625,
7.74734286711871
],
[
0.07346266884000151,
3.8268869443107816,
3.8863175155353087
],
[
2.091262310075003,
7.722161349533027,
-2.1195109465722712
]
] |
[
[
4.032865,
0,
2.4694176068216954e-16
],
[
2.956482523088564e-15,
7.722161349533027,
-4.4583922016358715
],
[
0,
0,
8.9167836
]
] |
[
19,
19,
19,
41,
41,
41,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.880711
| 2.346
| 0
| 157
| 157
|
[
"B",
"K",
"Nb",
"O"
] |
mp-1105662
|
mp-1105662
|
SmGe2Ir
|
# generated using pymatgen
data_SmGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53691500
_cell_length_b 9.53691500
_cell_length_c 9.53691500
_cell_angle_alpha 153.63946504
_cell_angle_beta 123.73613830
_cell_angle_gamma 63.16730120
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGe2Ir
_chemical_formula_sum 'Sm4 Ge8 Ir4'
_cell_volume 317.76762566
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.26031900 0.00000000 0.26031900 1
Sm Sm1 1 0.73968100 0.00000000 0.73968100 1
Sm Sm2 1 0.29370900 0.79370900 0.50000000 1
Sm Sm3 1 0.70629100 0.20629100 0.50000000 1
Ge Ge4 1 0.92156100 0.42156100 0.50000000 1
Ge Ge5 1 0.07843900 0.57843900 0.50000000 1
Ge Ge6 1 0.42265400 0.42265400 0.00000000 1
Ge Ge7 1 0.57734600 0.57734600 0.00000000 1
Ge Ge8 1 0.04621600 0.19968600 0.84653000 1
Ge Ge9 1 0.95378400 0.80031400 0.15347000 1
Ge Ge10 1 0.35315500 0.19968600 0.15347000 1
Ge Ge11 1 0.64684500 0.80031400 0.84653000 1
Ir Ir12 1 0.10243500 0.35366900 0.74876600 1
Ir Ir13 1 0.89756500 0.64633000 0.25123400 1
Ir Ir14 1 0.60490400 0.35366900 0.25123400 1
Ir Ir15 1 0.39509600 0.64633100 0.74876600 1
|
# generated using pymatgen
data_SmGe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34913000
_cell_length_b 8.99337600
_cell_length_c 16.24854600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGe2Ir
_chemical_formula_sum 'Sm8 Ge16 Ir8'
_cell_volume 635.53525150
_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
Sm Sm0 1 0.00000000 0.26031900 0.00000000 1.0
Sm Sm1 1 0.00000000 0.73968100 0.00000000 1.0
Sm Sm2 1 0.00000000 0.50000000 0.20629100 1.0
Sm Sm3 1 0.50000000 0.00000000 0.29370900 1.0
Sm Sm4 1 0.50000000 0.76031900 0.50000000 1.0
Sm Sm5 1 0.50000000 0.23968100 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.70629100 1.0
Sm Sm7 1 0.00000000 0.50000000 0.79370900 1.0
Ge Ge8 1 0.50000000 0.00000000 0.07843900 1.0
Ge Ge9 1 0.00000000 0.50000000 0.42156100 1.0
Ge Ge10 1 0.50000000 0.50000000 0.07734600 1.0
Ge Ge11 1 0.00000000 0.00000000 0.42265400 1.0
Ge Ge12 1 0.50000000 0.34653000 0.30031400 1.0
Ge Ge13 1 0.00000000 0.15347000 0.19968600 1.0
Ge Ge14 1 0.50000000 0.65347000 0.30031400 1.0
Ge Ge15 1 0.00000000 0.84653000 0.19968600 1.0
Ge Ge16 1 0.00000000 0.50000000 0.57843900 1.0
Ge Ge17 1 0.50000000 0.00000000 0.92156100 1.0
Ge Ge18 1 0.00000000 0.00000000 0.57734600 1.0
Ge Ge19 1 0.50000000 0.50000000 0.92265400 1.0
Ge Ge20 1 0.00000000 0.84653000 0.80031400 1.0
Ge Ge21 1 0.50000000 0.65347000 0.69968600 1.0
Ge Ge22 1 0.00000000 0.15347000 0.80031400 1.0
Ge Ge23 1 0.50000000 0.34653000 0.69968600 1.0
Ir Ir24 1 0.50000000 0.24876600 0.14633100 1.0
Ir Ir25 1 0.00000000 0.25123400 0.35366900 1.0
Ir Ir26 1 0.50000000 0.75123400 0.14633100 1.0
Ir Ir27 1 0.00000000 0.74876600 0.35366900 1.0
Ir Ir28 1 0.00000000 0.74876600 0.64633100 1.0
Ir Ir29 1 0.50000000 0.75123400 0.85366900 1.0
Ir Ir30 1 0.00000000 0.25123400 0.64633100 1.0
Ir Ir31 1 0.50000000 0.24876600 0.85366900 1.0
|
[
[
-0.7345313401908813,
5.8201958992374205,
-3.1365488649274966
],
[
-0.2585066588801793,
2.0483256651091293,
-1.1038586417240144
],
[
0.1721784330562732,
5.55746596420389,
0.7352253534681591
],
[
3.069346561208158,
2.311055600142662,
3.5696128339899236
],
[
2.3715434756928544,
0.6171989629857811,
0.5898986253258218
],
[
0.8699815185715781,
7.251322601360771,
3.7149395621322614
],
[
1.871481489338592,
4.542859451089225,
-1.545434164233826
],
[
1.370043504925839,
3.3256621132573274,
5.850272351691909
],
[
2.4418362925423094,
7.50486997172871,
0.8900585204215229
],
[
0.799688701722122,
0.3636515926178413,
3.4147796670365604
],
[
2.746642617502174,
5.089713831289744,
2.191613505351324
],
[
0.4948823767622574,
2.778807733056806,
2.1132246821067606
],
[
1.8456131824093063,
7.062509557902711,
-1.6558953601231146
],
[
1.3959118118551266,
0.8060120064438402,
5.9607430844962
],
[
2.344579758201549,
3.1088213959870648,
0.474769414090868
],
[
0.8969452360628831,
4.759700168359487,
3.830068773367216
]
] |
[
[
4.2345629933354925,
0,
-0.9916693058904047
],
[
-0.9930379990710607,
7.86852156434655,
-4.240407506651511
],
[
0,
0,
9.536915
]
] |
[
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.807972
| 0
| 0
| 71
| 71
|
[
"Ge",
"Ir",
"Sm"
] |
mp-861900
|
mp-861900
|
LiGaAu2
|
# generated using pymatgen
data_LiGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50121832
_cell_length_b 4.50121832
_cell_length_c 4.50121832
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaAu2
_chemical_formula_sum 'Li1 Ga1 Au2'
_cell_volume 64.48745480
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 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_LiGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36568400
_cell_length_b 6.36568400
_cell_length_c 6.36568400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaAu2
_chemical_formula_sum 'Li4 Ga4 Au8'
_cell_volume 257.94981863
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
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
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
],
[
2.598779608733275,
1.8376146841446213,
4.5012183199999996
],
[
1.2993898043666376,
0.9188073420723111,
2.25060916
],
[
3.8981694130999123,
2.756422026216932,
6.751827479999999
]
] |
[
[
3.898169413099913,
0,
2.2506091599999998
],
[
1.2993898043666365,
3.6752293682892425,
2.25060916
],
[
0,
0,
4.5012183199999996
]
] |
[
3,
31,
79,
79
] |
[
1,
1,
1
] | -0.429756
| 0
| 0
| 225
| 225
|
[
"Li",
"Ga",
"Au"
] |
mvc-11476
|
mvc-11476
|
Mg(VS2)4
|
# generated using pymatgen
data_Mg(VS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44476094
_cell_length_b 7.44476094
_cell_length_c 7.44476119
_cell_angle_alpha 51.95415341
_cell_angle_beta 51.95415341
_cell_angle_gamma 51.95415296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(VS2)4
_chemical_formula_sum 'Mg1 V4 S8'
_cell_volume 236.56865770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V1 1 0.00000000 0.50000000 0.50000000 1
V V2 1 0.50000000 0.00000000 0.50000000 1
V V3 1 0.50000000 0.50000000 0.00000000 1
V V4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.25686600 0.75752200 0.75752200 1
S S6 1 0.24247800 0.24247800 0.74313400 1
S S7 1 0.74313400 0.24247800 0.24247800 1
S S8 1 0.24247800 0.74313400 0.24247800 1
S S9 1 0.25892300 0.25892300 0.25892300 1
S S10 1 0.74107700 0.74107700 0.74107700 1
S S11 1 0.75752200 0.25686600 0.75752200 1
S S12 1 0.75752200 0.75752200 0.25686600 1
|
# generated using pymatgen
data_Mg(VS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52178208
_cell_length_b 6.52178208
_cell_length_c 19.26705153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(VS2)4
_chemical_formula_sum 'Mg3 V12 S24'
_cell_volume 709.70596706
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.83333333 1.0
Mg Mg1 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg2 1 1.00000000 1.00000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.00000000 1.0
V V4 1 0.50000000 0.50000000 0.00000000 1.0
V V5 1 0.50000000 0.00000000 0.00000000 1.0
V V6 1 0.00000000 0.00000000 0.00000000 1.0
V V7 1 0.66666667 0.83333333 0.33333333 1.0
V V8 1 0.16666667 0.83333333 0.33333333 1.0
V V9 1 0.16666667 0.33333333 0.33333333 1.0
V V10 1 0.66666667 0.33333333 0.33333333 1.0
V V11 1 0.33333333 0.16666667 0.66666667 1.0
V V12 1 0.83333333 0.16666667 0.66666667 1.0
V V13 1 0.83333333 0.66666667 0.66666667 1.0
V V14 1 0.33333333 0.66666667 0.66666667 1.0
S S15 1 0.33289600 0.16644800 0.92397000 1.0
S S16 1 0.49978133 0.99956267 0.74269667 1.0
S S17 1 0.00043733 0.50021867 0.74269667 1.0
S S18 1 0.49978133 0.50021867 0.74269667 1.0
S S19 1 0.33333333 0.66666667 0.92558967 1.0
S S20 1 0.00000000 0.00000000 0.74107700 1.0
S S21 1 0.83355200 0.16644800 0.92397000 1.0
S S22 1 0.83355200 0.66710400 0.92397000 1.0
S S23 1 0.99956267 0.49978133 0.25730333 1.0
S S24 1 0.16644800 0.33289600 0.07603000 1.0
S S25 1 0.66710400 0.83355200 0.07603000 1.0
S S26 1 0.16644800 0.83355200 0.07603000 1.0
S S27 1 0.00000000 0.00000000 0.25892300 1.0
S S28 1 0.66666667 0.33333333 0.07441033 1.0
S S29 1 0.50021867 0.49978133 0.25730333 1.0
S S30 1 0.50021867 0.00043733 0.25730333 1.0
S S31 1 0.66622933 0.83311467 0.59063667 1.0
S S32 1 0.83311467 0.66622933 0.40936333 1.0
S S33 1 0.33377067 0.16688533 0.40936333 1.0
S S34 1 0.83311467 0.16688533 0.40936333 1.0
S S35 1 0.66666667 0.33333333 0.59225633 1.0
S S36 1 0.33333333 0.66666667 0.40774367 1.0
S S37 1 0.16688533 0.83311467 0.59063667 1.0
S S38 1 0.16688533 0.33377067 0.59063667 1.0
|
[
[
4.0491991986326905,
2.709974893753222,
6.578996487268288
],
[
5.1669572763893346,
5.419949787506445,
4.284923838402432
],
[
1.1177580777566436,
2.7099748937532224,
1.4283079461341441
],
[
4.0491991986326905,
2.709974893753222,
2.856615892268288
],
[
0,
0,
0
],
[
5.015490374338606,
1.3922008221176303,
4.595792461553343
],
[
1.9636834465721151,
1.3142185845749879,
7.132018626823761
],
[
3.0829080229267753,
4.027748965388814,
8.562200512983233
],
[
4.89897061819875,
1.3142185845749872,
8.562200512983232
],
[
2.0968616082151446,
1.4033496588305312,
3.141188598552454
],
[
6.0015367890502365,
4.016600128675914,
10.016804375984123
],
[
3.1994277790666295,
4.105731202931457,
4.595792461553343
],
[
6.134714950693266,
4.105731202931457,
6.025974347712816
]
] |
[
[
5.862882241752094,
0,
2.856615892268288
],
[
2.235516155513287,
5.419949787506445,
2.8566158922682883
],
[
0,
0,
7.44476119
]
] |
[
12,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.24531
| 0
| 0.056179
| 166
| 166
|
[
"Mg",
"S",
"V"
] |
mp-1216795
|
mp-1216795
|
TmMn6GaGe5
|
# generated using pymatgen
data_TmMn6GaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18913020
_cell_length_b 5.18594668
_cell_length_c 8.11805728
_cell_angle_alpha 90.02185701
_cell_angle_beta 89.97101964
_cell_angle_gamma 120.01901255
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn6GaGe5
_chemical_formula_sum 'Tm1 Mn6 Ga1 Ge5'
_cell_volume 189.15684536
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.99995300 0.00000400 0.99706900 1
Mn Mn1 1 0.99999300 0.49998300 0.24991600 1
Mn Mn2 1 0.50000600 0.99999300 0.24964700 1
Mn Mn3 1 0.50001400 0.50000700 0.24995200 1
Mn Mn4 1 0.99996700 0.49997400 0.75183200 1
Mn Mn5 1 0.50001600 0.00001000 0.75190000 1
Mn Mn6 1 0.49996500 0.49998400 0.75182700 1
Ga Ga7 1 0.99998100 0.00002500 0.65134400 1
Ge Ge8 1 0.33343400 0.66691400 0.99993700 1
Ge Ge9 1 0.66653500 0.33310200 0.99994100 1
Ge Ge10 1 0.33329600 0.66667400 0.50206500 1
Ge Ge11 1 0.66665500 0.33332400 0.50207600 1
Ge Ge12 1 0.99998400 0.00000700 0.34249400 1
|
# generated using pymatgen
data_TmMn6GaGe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18753844
_cell_length_b 5.18753844
_cell_length_c 8.11805728
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMn6GaGe5
_chemical_formula_sum 'Tm1 Mn6 Ga1 Ge5'
_cell_volume 189.19314593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.99706900 1.0
Mn Mn1 1 0.00000000 0.50000000 0.24991600 1.0
Mn Mn2 1 0.50000000 0.00000000 0.24991600 1.0
Mn Mn3 1 0.50000000 0.50000000 0.24991600 1.0
Mn Mn4 1 0.00000000 0.50000000 0.75183200 1.0
Mn Mn5 1 0.50000000 0.00000000 0.75183200 1.0
Mn Mn6 1 0.50000000 0.50000000 0.75183200 1.0
Ga Ga7 1 0.00000000 0.00000000 0.65134400 1.0
Ge Ge8 1 0.33333333 0.66666667 0.99993700 1.0
Ge Ge9 1 0.66666667 0.33333333 0.99993700 1.0
Ge Ge10 1 0.33333333 0.66666667 0.50206500 1.0
Ge Ge11 1 0.66666667 0.33333333 0.50206500 1.0
Ge Ge12 1 0.00000000 0.00000000 0.34249400 1.0
|
[
[
0.00011166242987543729,
0.00022914140422499246,
0.023794157160723032
],
[
-1.2948577989528225,
2.2464394254588584,
6.090214020672924
],
[
1.2981066992206556,
2.246425946552727,
6.092720942601579
],
[
0.0031296721034246105,
4.49293725951095,
6.091234100950309
],
[
-1.2947669889771538,
2.2465158059269332,
2.0156312333611552
],
[
1.2980367098577128,
2.246457397333699,
2.015402326934389
],
[
2.5931564520116304,
0.00008536640549516393,
2.015005868417946
],
[
-0.00001541804237626692,
0.00019769062325304226,
2.830409478342479
],
[
2.5931836245195976,
1.4983152055081497,
0.0016020072526127993
],
[
0.003063715678424012,
2.9948646743131553,
0.002013184709638356
],
[
2.59418245502418,
1.497823974262491,
4.04335529426201
],
[
0.002122765266368188,
2.995312473527948,
4.043709884485456
],
[
0.00002341045272645347,
0.00010333828033719166,
5.337671425786723
]
] |
[
[
5.186048294562617,
0,
0.0006463577158788287
],
[
-2.5898399993817565,
4.492968710291922,
0.001978318240164405
],
[
0,
0,
8.11805728
]
] |
[
69,
25,
25,
25,
25,
25,
25,
31,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.299805
| 0
| 0.009945
| 183
| 183
|
[
"Ga",
"Ge",
"Mn",
"Tm"
] |
mp-1114466
|
mp-1114466
|
Rb2AlTlBr6
|
# generated using pymatgen
data_Rb2AlTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06556966
_cell_length_b 8.06556966
_cell_length_c 8.06556966
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AlTlBr6
_chemical_formula_sum 'Rb2 Al1 Tl1 Br6'
_cell_volume 371.01386631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.77816600 0.22183400 0.22183400 1
Br Br5 1 0.22183400 0.22183400 0.77816600 1
Br Br6 1 0.22183400 0.77816600 0.77816600 1
Br Br7 1 0.22183400 0.77816600 0.22183400 1
Br Br8 1 0.77816600 0.22183400 0.77816600 1
Br Br9 1 0.77816600 0.77816600 0.22183400 1
|
# generated using pymatgen
data_Rb2AlTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40643800
_cell_length_b 11.40643800
_cell_length_c 11.40643800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AlTlBr6
_chemical_formula_sum 'Rb8 Al4 Tl4 Br24'
_cell_volume 1484.05546578
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22183400 0.00000000 1.0
Br Br17 1 0.72183400 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77816600 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72183400 1.0
Br Br20 1 0.00000000 0.50000000 0.27816600 1.0
Br Br21 1 0.77816600 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72183400 0.50000000 1.0
Br Br23 1 0.72183400 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27816600 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22183400 1.0
Br Br26 1 0.00000000 0.00000000 0.77816600 1.0
Br Br27 1 0.77816600 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22183400 0.50000000 1.0
Br Br29 1 0.22183400 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77816600 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22183400 1.0
Br Br32 1 0.50000000 0.50000000 0.77816600 1.0
Br Br33 1 0.27816600 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72183400 0.00000000 1.0
Br Br35 1 0.22183400 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27816600 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72183400 1.0
Br Br38 1 0.50000000 0.00000000 0.27816600 1.0
Br Br39 1 0.27816600 0.50000000 0.00000000 1.0
|
[
[
2.3283294071843392,
1.646377512656101,
4.032784830000003
],
[
6.984988221553017,
4.939132537968302,
12.09835449
],
[
0,
0,
0
],
[
4.6566588143686785,
3.2927550253122,
8.065569660000001
],
[
3.361334658611,
5.124620014054187,
5.822002409956441
],
[
2.0660105028533216,
1.4608900365702142,
8.06556966
],
[
5.951982970126356,
1.4608900365702133,
10.309136910043561
],
[
3.3613346586110002,
5.124620014054189,
10.309136910043561
],
[
5.951982970126356,
1.4608900365702127,
5.822002409956441
],
[
7.247307125884034,
5.124620014054188,
8.065569660000001
]
] |
[
[
6.984988221553017,
0,
4.032784829999999
],
[
2.328329407184338,
6.585510050624402,
4.032784829999999
],
[
0,
0,
8.06556966
]
] |
[
37,
37,
13,
81,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.627475
| 2.9088
| 0.07585
| 225
| 225
|
[
"Al",
"Br",
"Rb",
"Tl"
] |
mp-865949
|
mp-865949
|
TmNpRu2
|
# generated using pymatgen
data_TmNpRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76123139
_cell_length_b 4.76123139
_cell_length_c 4.76123139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNpRu2
_chemical_formula_sum 'Tm1 Np1 Ru2'
_cell_volume 76.32079150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Np Np1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TmNpRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73339801
_cell_length_b 6.73339801
_cell_length_c 6.73339801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNpRu2
_chemical_formula_sum 'Tm4 Np4 Ru8'
_cell_volume 305.28316671
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Np Np4 1 0.00000000 0.50000000 0.00000000 1.0
Np Np5 1 0.00000000 0.00000000 0.50000000 1.0
Np Np6 1 0.50000000 0.50000000 0.50000000 1.0
Np Np7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.7488982246905955,
1.9437645754703812,
4.761231389999999
],
[
4.123347337035893,
2.9156468632055725,
7.141847084999998
],
[
1.3744491123452978,
0.9718822877351906,
2.3806156949999995
]
] |
[
[
4.123347337035894,
0,
2.3806156949999995
],
[
1.374449112345297,
3.887529150940764,
2.380615695
],
[
0,
0,
4.761231389999999
]
] |
[
69,
93,
44,
44
] |
[
1,
1,
1
] | -0.268923
| 0
| 0.016255
| 225
| 225
|
[
"Np",
"Ru",
"Tm"
] |
mp-21359
|
mp-21359
|
SbRh2
|
# generated using pymatgen
data_SbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22276800
_cell_length_b 5.84719100
_cell_length_c 8.05158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbRh2
_chemical_formula_sum 'Sb4 Rh8'
_cell_volume 198.80422721
_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
Sb Sb0 1 0.75000000 0.21612800 0.39245000 1
Sb Sb1 1 0.25000000 0.78387200 0.60755000 1
Sb Sb2 1 0.75000000 0.71612800 0.10755000 1
Sb Sb3 1 0.25000000 0.28387200 0.89245000 1
Rh Rh4 1 0.75000000 0.65901500 0.43040200 1
Rh Rh5 1 0.25000000 0.34098500 0.56959800 1
Rh Rh6 1 0.75000000 0.15901500 0.06959800 1
Rh Rh7 1 0.25000000 0.84098500 0.93040200 1
Rh Rh8 1 0.75000000 0.53905800 0.80028500 1
Rh Rh9 1 0.25000000 0.46094200 0.19971500 1
Rh Rh10 1 0.75000000 0.03905800 0.69971500 1
Rh Rh11 1 0.25000000 0.96094200 0.30028500 1
|
# generated using pymatgen
data_SbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22276800
_cell_length_b 5.84719100
_cell_length_c 8.05158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbRh2
_chemical_formula_sum 'Sb4 Rh8'
_cell_volume 198.80422721
_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
Sb Sb0 1 0.75000000 0.71612800 0.89245000 1.0
Sb Sb1 1 0.25000000 0.28387200 0.10755000 1.0
Sb Sb2 1 0.75000000 0.21612800 0.60755000 1.0
Sb Sb3 1 0.25000000 0.78387200 0.39245000 1.0
Rh Rh4 1 0.75000000 0.15901500 0.93040200 1.0
Rh Rh5 1 0.25000000 0.84098500 0.06959800 1.0
Rh Rh6 1 0.75000000 0.65901500 0.56959800 1.0
Rh Rh7 1 0.25000000 0.34098500 0.43040200 1.0
Rh Rh8 1 0.75000000 0.03905800 0.30028500 1.0
Rh Rh9 1 0.25000000 0.96094200 0.69971500 1.0
Rh Rh10 1 0.75000000 0.53905800 0.19971500 1.0
Rh Rh11 1 0.25000000 0.46094200 0.80028500 1.0
|
[
[
3.1670760000000002,
1.263741696448,
3.1598425710000004
],
[
1.0556919999999999,
4.583449303551999,
4.891737429
],
[
3.167076,
4.1873371964479995,
0.8659474290000004
],
[
1.055692,
1.6598538035519999,
7.185632570999999
],
[
3.167076,
3.8533865768649997,
3.4654161351600004
],
[
1.0556919999999999,
1.9938044231349998,
4.5861638648400005
],
[
3.1670760000000002,
0.9297910768649998,
0.5603738648400002
],
[
1.0556919999999999,
4.917399923134999,
7.49120613516
],
[
3.1670760000000002,
3.151975086078,
6.4435587003000006
],
[
1.0556919999999999,
2.695215913922,
1.6080212997
],
[
3.1670760000000002,
0.228379586078,
5.6338112997
],
[
1.0556919999999996,
5.618811413922,
2.4177687003000004
]
] |
[
[
4.222768,
0,
2.585699657370935e-16
],
[
-3.5803718710766053e-16,
5.847191,
3.5803718710766053e-16
],
[
0,
0,
8.05158
]
] |
[
51,
51,
51,
51,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.360129
| 0
| 0.034593
| 62
| 62
|
[
"Sb",
"Rh"
] |
mp-1221934
|
mp-1221934
|
MgTaN2
|
# generated using pymatgen
data_MgTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10367000
_cell_length_b 3.10367000
_cell_length_c 4.29308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaN2
_chemical_formula_sum 'Mg1 Ta1 N2'
_cell_volume 41.35432806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_MgTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10367000
_cell_length_b 3.10367000
_cell_length_c 4.29308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaN2
_chemical_formula_sum 'Mg1 Ta1 N2'
_cell_volume 41.35432806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.00000000 0.00000000 0.50000000 1.0
N N3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.551835,
1.551835,
2.1465445
],
[
0,
0,
2.1465445
],
[
1.551835,
1.551835,
1.900449765554833e-16
]
] |
[
[
3.10367,
0,
1.900449765554833e-16
],
[
-1.900449765554833e-16,
3.10367,
1.900449765554833e-16
],
[
0,
0,
4.293089
]
] |
[
12,
73,
7,
7
] |
[
1,
1,
1
] | -1.251975
| 0
| 0.060313
| 123
| 123
|
[
"Mg",
"N",
"Ta"
] |
mp-771690
|
mp-771690
|
Li3MgNi3O8
|
# generated using pymatgen
data_Li3MgNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78692900
_cell_length_b 4.91879900
_cell_length_c 5.09564012
_cell_angle_alpha 71.81791133
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MgNi3O8
_chemical_formula_sum 'Li3 Mg1 Ni3 O8'
_cell_volume 137.80387213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.75921000 0.50000000 0.50000000 1
Li Li2 1 0.24079000 0.50000000 0.50000000 1
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.75268700 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1
Ni Ni6 1 0.24731300 0.00000000 0.00000000 1
O O7 1 0.50000000 0.21760700 0.77398000 1
O O8 1 0.50000000 0.78239300 0.22602000 1
O O9 1 0.76255800 0.25575200 0.20944500 1
O O10 1 0.76255800 0.74424800 0.79055500 1
O O11 1 0.00000000 0.75041900 0.20832800 1
O O12 1 0.00000000 0.24958100 0.79167200 1
O O13 1 0.23744200 0.25575200 0.20944500 1
O O14 1 0.23744200 0.74424800 0.79055500 1
|
# generated using pymatgen
data_Li3MgNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91879900
_cell_length_b 5.78692900
_cell_length_c 5.09564012
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.18208867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MgNi3O8
_chemical_formula_sum 'Li3 Mg1 Ni3 O8'
_cell_volume 137.80387207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.24079000 0.50000000 1.0
Li Li2 1 0.50000000 0.75921000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.00000000 0.24731300 0.00000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.75268700 0.00000000 1.0
O O7 1 0.78239300 0.50000000 0.77398000 1.0
O O8 1 0.21760700 0.50000000 0.22602000 1.0
O O9 1 0.74424800 0.23744200 0.20944500 1.0
O O10 1 0.25575200 0.23744200 0.79055500 1.0
O O11 1 0.24958100 0.00000000 0.20832800 1.0
O O12 1 0.75041900 0.00000000 0.79167200 1.0
O O13 1 0.74424800 0.76255800 0.20944500 1.0
O O14 1 0.25575200 0.76255800 0.79055500 1.0
|
[
[
-0.7950164998142647,
2.42060649903314,
2.8934645
],
[
1.6643830001857352,
2.4206064990331404,
1.3934346339099992
],
[
1.664383000185735,
2.420606499033141,
4.39349436609
],
[
2.4593995,
1.4270196362913625e-16,
2.8934645
],
[
-1.5900329996285296,
4.841212998066281,
1.4311827717770003
],
[
2.4593995,
2.0048543161022953e-16,
1.505947862749801e-16
],
[
-1.5900329996285296,
4.841212998066281,
4.355746228223
],
[
2.6177801649545107,
3.74700203624334,
2.8934645000000003
],
[
0.7109858354169601,
1.094210961822941,
2.8934645
],
[
3.3277818565448025,
1.0139678563799923,
1.3740599956180004
],
[
0.0009841438266675927,
3.8272451416862885,
1.3740599956180004
],
[
0.8963903784723877,
1.0085602214611527,
1.4017327397081197e-16
],
[
2.4323756218990824,
3.832652776605129,
4.730342667073899e-16
],
[
3.3277818565448025,
1.013967856379992,
4.412869004382
],
[
0.0009841438266674162,
3.8272451416862894,
4.412869004382
]
] |
[
[
4.918799,
0,
3.011895725499601e-16
],
[
-1.5900329996285296,
4.841212998066281,
3.1201796812824174e-16
],
[
0,
0,
5.786929
]
] |
[
3,
3,
3,
12,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.538732
| 0
| 0.073566
| 10
| 10
|
[
"Li",
"Mg",
"Ni",
"O"
] |
mp-1189245
|
mp-1189245
|
Tm5Rh3
|
# generated using pymatgen
data_Tm5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19616100
_cell_length_b 8.19616156
_cell_length_c 6.16810300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Rh3
_chemical_formula_sum 'Tm10 Rh6'
_cell_volume 358.84197036
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.66666700 0.33333300 0.50000000 1
Tm Tm1 1 0.33333300 0.66666700 0.50000000 1
Tm Tm2 1 0.33333300 0.66666700 0.00000000 1
Tm Tm3 1 0.66666700 0.33333300 0.00000000 1
Tm Tm4 1 0.74542800 0.74542800 0.25000000 1
Tm Tm5 1 0.25457200 0.00000000 0.25000000 1
Tm Tm6 1 0.00000000 0.25457200 0.25000000 1
Tm Tm7 1 0.25457200 0.25457200 0.75000000 1
Tm Tm8 1 0.74542800 0.00000000 0.75000000 1
Tm Tm9 1 0.00000000 0.74542800 0.75000000 1
Rh Rh10 1 0.39422600 0.39422600 0.25000000 1
Rh Rh11 1 0.60577400 0.00000000 0.25000000 1
Rh Rh12 1 0.00000000 0.60577400 0.25000000 1
Rh Rh13 1 0.60577400 0.60577400 0.75000000 1
Rh Rh14 1 0.39422600 0.00000000 0.75000000 1
Rh Rh15 1 0.00000000 0.39422600 0.75000000 1
|
# generated using pymatgen
data_Tm5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19616128
_cell_length_b 8.19616128
_cell_length_c 6.16810300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Rh3
_chemical_formula_sum 'Tm10 Rh6'
_cell_volume 358.84197666
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.66666667 0.33333333 0.50000000 1.0
Tm Tm1 1 0.33333333 0.66666667 0.50000000 1.0
Tm Tm2 1 0.33333333 0.66666667 0.00000000 1.0
Tm Tm3 1 0.66666667 0.33333333 0.00000000 1.0
Tm Tm4 1 0.74542800 0.74542800 0.25000000 1.0
Tm Tm5 1 0.25457200 0.00000000 0.25000000 1.0
Tm Tm6 1 0.00000000 0.25457200 0.25000000 1.0
Tm Tm7 1 0.25457200 0.25457200 0.75000000 1.0
Tm Tm8 1 0.74542800 0.00000000 0.75000000 1.0
Tm Tm9 1 0.00000000 0.74542800 0.75000000 1.0
Rh Rh10 1 0.39422600 0.39422600 0.25000000 1.0
Rh Rh11 1 0.60577400 0.00000000 0.25000000 1.0
Rh Rh12 1 0.00000000 0.60577400 0.25000000 1.0
Rh Rh13 1 0.60577400 0.60577400 0.75000000 1.0
Rh Rh14 1 0.39422600 0.00000000 0.75000000 1.0
Rh Rh15 1 0.00000000 0.39422600 0.75000000 1.0
|
[
[
3.084051500000001,
2.366027837636007,
4.098080759758777
],
[
3.084051500000002,
4.732055675272014,
-4.048244776800069e-8
],
[
6.168103000000002,
4.732055675272014,
-4.048244776800069e-8
],
[
6.168103000000001,
2.366027837636007,
4.098080759758777
],
[
4.626077250000001,
1.8069733160480206,
-1.043256635784706
],
[
4.626077250000002,
5.291110196859999,
3.0548241144087154
],
[
4.6260772500000025,
7.09808351290802,
-2.011567600071351
],
[
1.5420257500000014,
5.291110196859999,
5.141337355061035
],
[
1.5420257500000008,
1.8069733160480215,
1.0432566048676142
],
[
1.5420257500000027,
7.09808351290802,
2.0115674786240083
],
[
4.626077250000002,
4.299834441948343,
-2.4825108232085413
],
[
4.626077250000001,
2.7982490709596775,
1.6155699696374306
],
[
4.6260772500000025,
7.09808351290802,
0.8669407321237689
],
[
1.5420257500000012,
2.7982490709596775,
-1.61557001751513
],
[
1.542025750000001,
4.299834441948343,
2.482510749638899
],
[
1.542025750000002,
7.09808351290802,
-0.8669408535711113
]
] |
[
[
6.168103,
0,
3.7768737978805936e-16
],
[
2.7175500359889087e-15,
7.09808351290802,
-4.0980808407236715
],
[
0,
0,
8.19616156
]
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.781911
| 0
| 0
| 193
| 193
|
[
"Rh",
"Tm"
] |
mp-555194
|
mp-555194
|
SiHg3(SF3)2
|
# generated using pymatgen
data_SiHg3(SF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40494297
_cell_length_b 7.40494297
_cell_length_c 4.90985000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000862
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiHg3(SF3)2
_chemical_formula_sum 'Si1 Hg3 S2 F6'
_cell_volume 233.15366888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.00000000 0.50000000 1
Hg Hg1 1 0.50000000 0.00000000 0.00000000 1
Hg Hg2 1 0.00000000 0.50000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.33333300 0.66666700 0.21394700 1
S S5 1 0.66666700 0.33333300 0.78605300 1
F F6 1 0.11022500 0.88977500 0.29876400 1
F F7 1 0.88977500 0.11022500 0.70123600 1
F F8 1 0.11022500 0.22045000 0.29876400 1
F F9 1 0.88977500 0.77955000 0.70123600 1
F F10 1 0.22045000 0.11022500 0.70123600 1
F F11 1 0.77955000 0.88977500 0.29876400 1
|
# generated using pymatgen
data_SiHg3(SF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40494297
_cell_length_b 7.40494297
_cell_length_c 4.90985000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiHg3(SF3)2
_chemical_formula_sum 'Si1 Hg3 S2 F6'
_cell_volume 233.15368945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg1 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg2 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.33333333 0.66666667 0.21394700 1.0
S S5 1 0.66666667 0.33333333 0.78605300 1.0
F F6 1 0.11022500 0.88977500 0.29876400 1.0
F F7 1 0.88977500 0.11022500 0.70123600 1.0
F F8 1 0.11022500 0.22045000 0.29876400 1.0
F F9 1 0.88977500 0.77955000 0.70123600 1.0
F F10 1 0.22045000 0.11022500 0.70123600 1.0
F F11 1 0.77955000 0.88977500 0.29876400 1.0
|
[
[
2.454925,
0,
1.5032080216984078e-16
],
[
4.9098500000000005,
3.2064340842838885,
1.8512362248996324
],
[
4.90985,
7.794831979136258e-17,
3.7024714850000002
],
[
4.9098500000000005,
3.2064340842838885,
-1.8512352601003672
],
[
3.8594023220500016,
4.275245445711852,
6.431995093683651e-7
],
[
1.0504476779500007,
2.1376227228559266,
3.7024718065997546
],
[
3.442963574600002,
5.706009774687394,
2.47815758515189
],
[
1.4668864254000002,
0.7068583938803833,
1.224314864647374
],
[
3.4429635746000025,
5.706009774687394,
-2.4781558682433587
],
[
1.4668864254000007,
0.7068583938803841,
6.180628318042623
],
[
1.466886425400002,
4.99915138080701,
3.702472237109266
],
[
3.4429635746000007,
1.4137167877607675,
2.1268999744164623e-7
]
] |
[
[
4.90985,
0,
3.0064160433968156e-16
],
[
2.455210634052358e-15,
6.412868168567777,
-3.7024705202007353
],
[
0,
0,
7.40494297
]
] |
[
14,
80,
80,
80,
16,
16,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.084852
| 2.7984
| 0
| 164
| 164
|
[
"F",
"Hg",
"S",
"Si"
] |
mp-865203
|
mp-865203
|
YCuPbS3
|
# generated using pymatgen
data_YCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81594639
_cell_length_b 6.81594639
_cell_length_c 10.27778900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.49031382
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuPbS3
_chemical_formula_sum 'Y2 Cu2 Pb2 S6'
_cell_volume 263.60426458
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.96581200 0.03418800 0.25000000 1
Cu Cu3 1 0.03418800 0.96581200 0.75000000 1
Pb Pb4 1 0.25149300 0.74850700 0.25000000 1
Pb Pb5 1 0.74850700 0.25149300 0.75000000 1
S S6 1 0.42604900 0.57395100 0.75000000 1
S S7 1 0.57395100 0.42604900 0.25000000 1
S S8 1 0.13838200 0.86161800 0.93178500 1
S S9 1 0.13838200 0.86161800 0.56821500 1
S S10 1 0.86161800 0.13838200 0.06821500 1
S S11 1 0.86161800 0.13838200 0.43178500 1
|
# generated using pymatgen
data_YCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92976400
_cell_length_b 13.05317799
_cell_length_c 10.27778900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuPbS3
_chemical_formula_sum 'Y4 Cu4 Pb4 S12'
_cell_volume 527.20852858
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.00000000 0.50000000 1.0
Y Y2 1 0.00000000 0.50000000 0.00000000 1.0
Y Y3 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.03418800 0.75000000 1.0
Cu Cu5 1 0.50000000 0.46581200 0.25000000 1.0
Cu Cu6 1 0.50000000 0.53418800 0.75000000 1.0
Cu Cu7 1 0.00000000 0.96581200 0.25000000 1.0
Pb Pb8 1 0.50000000 0.24850700 0.75000000 1.0
Pb Pb9 1 0.00000000 0.25149300 0.25000000 1.0
Pb Pb10 1 0.00000000 0.74850700 0.75000000 1.0
Pb Pb11 1 0.50000000 0.75149300 0.25000000 1.0
S S12 1 0.50000000 0.07395100 0.25000000 1.0
S S13 1 0.00000000 0.42604900 0.75000000 1.0
S S14 1 0.50000000 0.36161800 0.43178500 1.0
S S15 1 0.50000000 0.36161800 0.06821500 1.0
S S16 1 0.00000000 0.13838200 0.56821500 1.0
S S17 1 0.00000000 0.13838200 0.93178500 1.0
S S18 1 0.00000000 0.57395100 0.25000000 1.0
S S19 1 0.50000000 0.92604900 0.75000000 1.0
S S20 1 0.00000000 0.86161800 0.43178500 1.0
S S21 1 0.00000000 0.86161800 0.06821500 1.0
S S22 1 0.50000000 0.63838200 0.56821500 1.0
S S23 1 0.50000000 0.63838200 0.93178500 1.0
|
[
[
8.881784197001252e-16,
6.526588995878023,
5.138894500000001
],
[
8.881784197001252e-16,
6.526588995878023,
10.277789000000002
],
[
5.067036942255976e-16,
0.4462620491821542,
7.708341750000001
],
[
1.9648819990620134,
6.080326946695867,
2.5694472500000014
],
[
1.9648819990620134,
3.2438061031973198,
7.7083417500000015
],
[
8.466444245923939e-16,
3.282782892680703,
2.5694472500000005
],
[
1.9648819990620134,
0.9652955656683514,
2.569447250000001
],
[
7.991053259879762e-16,
5.5612934302096715,
7.708341750000001
],
[
1.9648819990620134,
4.720264119022838,
0.7010993766350015
],
[
1.9648819990620134,
4.720264119022838,
4.437795123365001
],
[
4.841689884974061e-16,
1.8063248768551845,
9.576689623365
],
[
4.841689884974061e-16,
1.8063248768551845,
5.839993876635
]
] |
[
[
3.9297639981240255,
0,
1.1132115394974155e-15
],
[
-1.9648819990620119,
6.526588995878023,
4.1735634648367284e-16
],
[
0,
0,
10.277789
]
] |
[
39,
39,
29,
29,
82,
82,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.353132
| 1.6014
| 0.000455
| 63
| 63
|
[
"Cu",
"Pb",
"S",
"Y"
] |
mp-1209441
|
mp-1209441
|
Rb2MnI4
|
# generated using pymatgen
data_Rb2MnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38535800
_cell_length_b 8.16911100
_cell_length_c 10.28467564
_cell_angle_alpha 71.50819758
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnI4
_chemical_formula_sum 'Rb4 Mn2 I8'
_cell_volume 668.13523407
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.78567400 0.55049700 1
Rb Rb1 1 0.25000000 0.21432600 0.44950300 1
Rb Rb2 1 0.75000000 0.73303600 0.06828000 1
Rb Rb3 1 0.25000000 0.26696400 0.93172000 1
Mn Mn4 1 0.75000000 0.22389100 0.70043800 1
Mn Mn5 1 0.25000000 0.77610900 0.29956200 1
I I6 1 0.75000000 0.39573000 0.43052300 1
I I7 1 0.25000000 0.60427000 0.56947700 1
I I8 1 0.99925600 0.99544200 0.23912000 1
I I9 1 0.00074400 0.00455800 0.76088000 1
I I10 1 0.49925600 0.00455800 0.76088000 1
I I11 1 0.50074400 0.99544200 0.23912000 1
I I12 1 0.75000000 0.41620300 0.86978200 1
I I13 1 0.25000000 0.58379700 0.13021800 1
|
# generated using pymatgen
data_Rb2MnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16911100
_cell_length_b 8.38535800
_cell_length_c 10.28467564
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.49180242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnI4
_chemical_formula_sum 'Rb4 Mn2 I8'
_cell_volume 668.13523424
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78567400 0.25000000 0.44950300 1.0
Rb Rb1 1 0.21432600 0.75000000 0.55049700 1.0
Rb Rb2 1 0.73303600 0.25000000 0.93172000 1.0
Rb Rb3 1 0.26696400 0.75000000 0.06828000 1.0
Mn Mn4 1 0.22389100 0.25000000 0.29956200 1.0
Mn Mn5 1 0.77610900 0.75000000 0.70043800 1.0
I I6 1 0.39573000 0.25000000 0.56947700 1.0
I I7 1 0.60427000 0.75000000 0.43052300 1.0
I I8 1 0.99544200 0.00074400 0.76088000 1.0
I I9 1 0.00455800 0.99925600 0.23912000 1.0
I I10 1 0.00455800 0.50074400 0.23912000 1.0
I I11 1 0.99544200 0.49925600 0.76088000 1.0
I I12 1 0.41620300 0.25000000 0.13021800 1.0
I I13 1 0.58379700 0.75000000 0.86978200 1.0
|
[
[
6.086877312078245,
6.2890185,
2.5873202257317875
],
[
1.660454675588707,
2.0963395,
5.106366876433014
],
[
5.679073250911434,
6.2890185,
7.683150113480237
],
[
2.0682587367555203,
2.0963395,
0.01053698868456332
],
[
1.7345579060507414,
6.2890185,
2.50079898934522
],
[
6.012774081616213,
2.0963395,
5.19288811281958
],
[
3.065851687479443,
6.2890185,
4.831554335362758
],
[
4.68148030018751,
2.0963394999999996,
2.8621327668020444
],
[
7.712019648467167,
8.379119293648003,
5.246225188883455
],
[
0.03531233919978598,
0.006238706352,
2.447461913281347
],
[
0.03531233919978572,
4.186440293648,
2.4474619132813475
],
[
7.712019648467168,
4.198917706352,
5.246225188883455
],
[
3.2244628152629486,
6.2890185,
0.2608726900768957
],
[
4.522869172404005,
2.0963394999999996,
7.432814412087905
]
] |
[
[
7.747331987666954,
0,
-2.5909885378351984
],
[
-5.134550917202326e-16,
8.385358,
5.134550917202326e-16
],
[
0,
0,
10.28467564
]
] |
[
37,
37,
37,
37,
25,
25,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.301133
| 2.091
| 0
| 11
| 11
|
[
"I",
"Mn",
"Rb"
] |
mp-1114618
|
mp-1114618
|
Rb3AsI6
|
# generated using pymatgen
data_Rb3AsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97733436
_cell_length_b 8.97733436
_cell_length_c 8.97733436
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3AsI6
_chemical_formula_sum 'Rb3 As1 I6'
_cell_volume 511.59607490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.77341300 0.22658700 0.22658700 1
I I5 1 0.22658700 0.22658700 0.77341300 1
I I6 1 0.22658700 0.77341300 0.77341300 1
I I7 1 0.22658700 0.77341300 0.22658700 1
I I8 1 0.77341300 0.22658700 0.77341300 1
I I9 1 0.77341300 0.77341300 0.22658700 1
|
# generated using pymatgen
data_Rb3AsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.69586801
_cell_length_b 12.69586801
_cell_length_c 12.69586801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3AsI6
_chemical_formula_sum 'Rb12 As4 I24'
_cell_volume 2046.38430243
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.22658700 0.00000000 1.0
I I17 1 0.72658700 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77341300 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72658700 1.0
I I20 1 0.00000000 0.50000000 0.27341300 1.0
I I21 1 0.77341300 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72658700 0.50000000 1.0
I I23 1 0.72658700 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27341300 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22658700 1.0
I I26 1 0.00000000 0.00000000 0.77341300 1.0
I I27 1 0.77341300 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22658700 0.50000000 1.0
I I29 1 0.22658700 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77341300 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22658700 1.0
I I32 1 0.50000000 0.50000000 0.77341300 1.0
I I33 1 0.27341300 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72658700 0.00000000 1.0
I I35 1 0.22658700 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27341300 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72658700 1.0
I I38 1 0.50000000 0.00000000 0.27341300 1.0
I I39 1 0.27341300 0.50000000 0.00000000 1.0
|
[
[
2.591533204675638,
1.8324907026962485,
4.488667179999999
],
[
7.774599614026915,
5.497472108088748,
13.466001539999999
],
[
5.183066409351277,
3.6649814053924987,
8.97733436
],
[
0,
0,
0
],
[
3.765948673171314,
5.6690885273776574,
6.522814440629319
],
[
2.3488309369913543,
1.66087428340734,
8.977334359999999
],
[
6.600184145531237,
1.660874283407341,
11.431854279370679
],
[
3.765948673171314,
5.6690885273776574,
11.431854279370679
],
[
6.600184145531237,
1.660874283407341,
6.52281444062932
],
[
8.017301881711196,
5.669088527377656,
8.977334359999999
]
] |
[
[
7.774599614026916,
0,
4.488667179999999
],
[
2.591533204675637,
7.3299628107849975,
4.488667179999999
],
[
0,
0,
8.97733436
]
] |
[
37,
37,
37,
33,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.135154
| 2.3133
| 0.074871
| 225
| 225
|
[
"As",
"I",
"Rb"
] |
mp-1178568
|
mp-1178568
|
Ba3Ce2O6
|
# generated using pymatgen
data_Ba3Ce2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.45565677
_cell_length_b 11.45565677
_cell_length_c 11.45565677
_cell_angle_alpha 157.20459857
_cell_angle_beta 157.20459857
_cell_angle_gamma 32.45763477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ce2O6
_chemical_formula_sum 'Ba3 Ce2 O6'
_cell_volume 225.48285791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68422400 0.68422400 0.00000000 1
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1
Ba Ba2 1 0.31577600 0.31577600 0.00000000 1
Ce Ce3 1 0.90047300 0.90047300 0.00000000 1
Ce Ce4 1 0.09952700 0.09952700 0.00000000 1
O O5 1 0.08683200 0.58683200 0.50000000 1
O O6 1 0.41316800 0.91316800 0.50000000 1
O O7 1 0.79946200 0.79946200 0.00000000 1
O O8 1 0.20053800 0.20053800 0.00000000 1
O O9 1 0.58683200 0.08683200 0.50000000 1
O O10 1 0.91316800 0.41316800 0.50000000 1
|
# generated using pymatgen
data_Ba3Ce2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52768800
_cell_length_b 4.52768800
_cell_length_c 21.99837200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ce2O6
_chemical_formula_sum 'Ba6 Ce4 O12'
_cell_volume 450.96571621
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.81577600 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.68422400 1.0
Ba Ba3 1 0.00000000 0.00000000 0.31577600 1.0
Ba Ba4 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba5 1 0.50000000 0.50000000 0.18422400 1.0
Ce Ce6 1 0.50000000 0.50000000 0.59952700 1.0
Ce Ce7 1 0.00000000 0.00000000 0.90047300 1.0
Ce Ce8 1 0.00000000 0.00000000 0.09952700 1.0
Ce Ce9 1 0.50000000 0.50000000 0.40047300 1.0
O O10 1 0.00000000 0.50000000 0.91316800 1.0
O O11 1 0.00000000 0.50000000 0.58683200 1.0
O O12 1 0.50000000 0.50000000 0.70053800 1.0
O O13 1 0.00000000 0.00000000 0.79946200 1.0
O O14 1 0.50000000 0.00000000 0.91316800 1.0
O O15 1 0.50000000 0.00000000 0.58683200 1.0
O O16 1 0.50000000 0.00000000 0.41316800 1.0
O O17 1 0.50000000 0.00000000 0.08683200 1.0
O O18 1 0.00000000 0.00000000 0.20053800 1.0
O O19 1 0.50000000 0.50000000 0.29946200 1.0
O O20 1 0.00000000 0.50000000 0.41316800 1.0
O O21 1 0.00000000 0.50000000 0.08683200 1.0
|
[
[
2.913440522593285,
3.034349509427149,
2.996391343379731
],
[
2.1290107644523464,
2.2173655918435697,
10.56090411428109
],
[
1.3445810063114085,
1.4003816742599902,
6.669760115182452
],
[
3.8342334201973958,
3.993355693168309,
7.563961250998072
],
[
0.42378810870729744,
0.44137549051882996,
2.1021902075641083
],
[
0.27954431704171057,
2.602442169985492,
1.3866725241894262
],
[
1.6690900306983527,
4.049654605545218,
8.279478934265493
],
[
3.4041264075412037,
3.5453990615728888,
5.430426280022781
],
[
0.8538951213634893,
0.8893321221142517,
4.235725178539403
],
[
2.588931498206341,
0.3850765781419216,
1.386672524296688
],
[
3.978477211862983,
1.8322890137016479,
8.279478934372756
]
] |
[
[
4.438397945616977,
0,
-0.894752655611646
],
[
-0.18037641671228352,
4.43473118368714,
-0.8947526558261696
],
[
0,
0,
11.45565677
]
] |
[
56,
56,
56,
58,
58,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.234664
| 0
| 0.029526
| 139
| 139
|
[
"Ba",
"Ce",
"O"
] |
mp-569396
|
mp-569396
|
BaLi2(MgGe)2
|
# generated using pymatgen
data_BaLi2(MgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16271713
_cell_length_b 9.16271713
_cell_length_c 9.16271733
_cell_angle_alpha 29.21281281
_cell_angle_beta 29.21281281
_cell_angle_gamma 29.21281746
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLi2(MgGe)2
_chemical_formula_sum 'Ba1 Li2 Mg2 Ge2'
_cell_volume 162.11994288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.57024400 0.57024400 0.57024400 1
Li Li2 1 0.42975600 0.42975600 0.42975600 1
Mg Mg3 1 0.13581600 0.13581600 0.13581600 1
Mg Mg4 1 0.86418400 0.86418400 0.86418400 1
Ge Ge5 1 0.75694000 0.75694000 0.75694000 1
Ge Ge6 1 0.24306000 0.24306000 0.24306000 1
|
# generated using pymatgen
data_BaLi2(MgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62126366
_cell_length_b 4.62126366
_cell_length_c 26.29696270
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLi2(MgGe)2
_chemical_formula_sum 'Ba3 Li6 Mg6 Ge6'
_cell_volume 486.35985188
_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 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.66666667 1.0
Li Li3 1 0.33333333 0.66666667 0.23691067 1.0
Li Li4 1 0.33333333 0.66666667 0.09642267 1.0
Li Li5 1 0.00000000 0.00000000 0.57024400 1.0
Li Li6 1 0.00000000 0.00000000 0.42975600 1.0
Li Li7 1 0.66666667 0.33333333 0.90357733 1.0
Li Li8 1 0.66666667 0.33333333 0.76308933 1.0
Mg Mg9 1 0.00000000 0.00000000 0.13581600 1.0
Mg Mg10 1 0.66666667 0.33333333 0.19751733 1.0
Mg Mg11 1 0.66666667 0.33333333 0.46914933 1.0
Mg Mg12 1 0.33333333 0.66666667 0.53085067 1.0
Mg Mg13 1 0.33333333 0.66666667 0.80248267 1.0
Mg Mg14 1 0.00000000 0.00000000 0.86418400 1.0
Ge Ge15 1 0.66666667 0.33333333 0.09027333 1.0
Ge Ge16 1 0.00000000 0.00000000 0.24306000 1.0
Ge Ge17 1 0.33333333 0.66666667 0.42360667 1.0
Ge Ge18 1 0.66666667 0.33333333 0.57639333 1.0
Ge Ge19 1 0.00000000 0.00000000 0.75694000 1.0
Ge Ge20 1 0.33333333 0.66666667 0.90972667 1.0
|
[
[
0,
0,
0
],
[
3.7385272577408974,
2.2562122924103813,
3.979581787915618
],
[
2.817486058911093,
1.700361196149571,
7.51389372858205
],
[
0.8904115046144068,
0.5373659849222585,
5.745940733183527
],
[
5.6656018120375835,
3.4192075036376943,
5.74753478331414
],
[
4.962508719906558,
2.994888736430571,
8.445514324376942
],
[
1.5935045967454329,
0.9616847521293822,
3.0479611921207233
]
] |
[
[
4.471908578156892,
0,
1.1653790932488335
],
[
2.084104738495099,
3.9565734885599526,
1.1653790932488335
],
[
0,
0,
9.16271733
]
] |
[
56,
3,
3,
12,
12,
32,
32
] |
[
1,
1,
1
] | -0.426453
| 0
| 0
| 166
| 166
|
[
"Ba",
"Li",
"Mg",
"Ge"
] |
mp-971799
|
mp-971799
|
DyYHg2
|
# generated using pymatgen
data_DyYHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27950389
_cell_length_b 5.27950389
_cell_length_c 5.27950389
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYHg2
_chemical_formula_sum 'Dy1 Y1 Hg2'
_cell_volume 104.05533317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyYHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46634600
_cell_length_b 7.46634600
_cell_length_c 7.46634600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYHg2
_chemical_formula_sum 'Dy4 Y4 Hg8'
_cell_volume 416.22133334
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
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
|
[
[
3.0481229920791773,
2.1553484375898146,
5.279503890000001
],
[
0,
0,
0
],
[
4.572184488118765,
3.2330226563847217,
7.919255835
],
[
1.5240614960395882,
1.0776742187949073,
2.639751945000001
]
] |
[
[
4.572184488118764,
0,
2.6397519450000004
],
[
1.5240614960395882,
4.310696875179629,
2.6397519450000004
],
[
0,
0,
5.27950389
]
] |
[
66,
39,
80,
80
] |
[
1,
1,
1
] | -0.494055
| 0
| 0.007246
| 225
| 225
|
[
"Dy",
"Y",
"Hg"
] |
mp-754824
|
mp-754824
|
SrO
|
# generated using pymatgen
data_SrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30750769
_cell_length_b 4.30750769
_cell_length_c 5.20485800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999528
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrO
_chemical_formula_sum 'Sr2 O2'
_cell_volume 83.63569328
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Sr Sr1 1 0.66666700 0.33333300 0.25000000 1
O O2 1 0.33333300 0.66666700 0.25000000 1
O O3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_SrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30750769
_cell_length_b 4.30750769
_cell_length_c 5.20485800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrO
_chemical_formula_sum 'Sr2 O2'
_cell_volume 83.63568921
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.25000000 1.0
O O2 1 0.33333333 0.66666667 0.25000000 1.0
O O3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
2.153753998654774,
1.243470332608065,
1.3012145000000008
],
[
2.8467939127106075e-16,
2.4869406652161303,
3.9036435000000003
],
[
2.153753998654774,
1.243470332608065,
3.9036435000000007
],
[
2.8467939127106075e-16,
2.4869406652161303,
1.3012145000000006
]
] |
[
[
4.307507997309548,
0,
1.2202177055343497e-15
],
[
-2.1537539986547736,
3.730410997824195,
2.6375877524305543e-16
],
[
0,
0,
5.204858
]
] |
[
38,
38,
8,
8
] |
[
1,
1,
1
] | -3.026198
| 2.5667
| 0.050893
| 194
| 194
|
[
"O",
"Sr"
] |
mp-1223
|
mp-1223
|
La4Sb3
|
# generated using pymatgen
data_La4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41539748
_cell_length_b 8.41539748
_cell_length_c 8.41539748
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Sb3
_chemical_formula_sum 'La8 Sb6'
_cell_volume 458.77739378
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64208700 0.50000000 0.00000000 1
La La1 1 0.50000000 0.00000000 0.64208700 1
La La2 1 0.00000000 0.64208700 0.50000000 1
La La3 1 0.85791300 0.85791300 0.85791300 1
La La4 1 0.50000000 0.00000000 0.14208700 1
La La5 1 0.14208700 0.50000000 0.00000000 1
La La6 1 0.00000000 0.14208700 0.50000000 1
La La7 1 0.35791300 0.35791300 0.35791300 1
Sb Sb8 1 0.87500000 0.25000000 0.12500000 1
Sb Sb9 1 0.62500000 0.75000000 0.37500000 1
Sb Sb10 1 0.25000000 0.12500000 0.87500000 1
Sb Sb11 1 0.75000000 0.37500000 0.62500000 1
Sb Sb12 1 0.12500000 0.87500000 0.25000000 1
Sb Sb13 1 0.37500000 0.62500000 0.75000000 1
|
# generated using pymatgen
data_La4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71726400
_cell_length_b 9.71726400
_cell_length_c 9.71726400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Sb3
_chemical_formula_sum 'La16 Sb12'
_cell_volume 917.55478794
_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 0.07104350 0.57104350 0.92895650 1.0
La La1 1 0.57104350 0.92895650 0.07104350 1.0
La La2 1 0.92895650 0.07104350 0.57104350 1.0
La La3 1 0.42895650 0.42895650 0.42895650 1.0
La La4 1 0.32104350 0.17895650 0.82104350 1.0
La La5 1 0.82104350 0.32104350 0.17895650 1.0
La La6 1 0.17895650 0.82104350 0.32104350 1.0
La La7 1 0.17895650 0.17895650 0.17895650 1.0
La La8 1 0.57104350 0.07104350 0.42895650 1.0
La La9 1 0.07104350 0.42895650 0.57104350 1.0
La La10 1 0.42895650 0.57104350 0.07104350 1.0
La La11 1 0.92895650 0.92895650 0.92895650 1.0
La La12 1 0.82104350 0.67895650 0.32104350 1.0
La La13 1 0.32104350 0.82104350 0.67895650 1.0
La La14 1 0.67895650 0.32104350 0.82104350 1.0
La La15 1 0.67895650 0.67895650 0.67895650 1.0
Sb Sb16 1 0.37500000 0.50000000 0.75000000 1.0
Sb Sb17 1 0.12500000 0.50000000 0.25000000 1.0
Sb Sb18 1 0.50000000 0.75000000 0.37500000 1.0
Sb Sb19 1 0.50000000 0.25000000 0.12500000 1.0
Sb Sb20 1 0.75000000 0.37500000 0.50000000 1.0
Sb Sb21 1 0.25000000 0.12500000 0.50000000 1.0
Sb Sb22 1 0.87500000 0.00000000 0.25000000 1.0
Sb Sb23 1 0.62500000 0.00000000 0.75000000 1.0
Sb Sb24 1 0.00000000 0.25000000 0.87500000 1.0
Sb Sb25 1 0.00000000 0.75000000 0.62500000 1.0
Sb Sb26 1 0.25000000 0.87500000 0.00000000 1.0
Sb Sb27 1 0.75000000 0.62500000 0.00000000 1.0
|
[
[
-1.9835282085474804,
3.435571634688699,
4.000851075385019
],
[
1.419861063411709,
2.459271500972673,
5.211692125863842
],
[
3.4033892719591896,
0.9763001337160261,
2.4065596322195826
],
[
1.1273342902715433,
1.0216433579181973e-16,
8.01682461924303
],
[
3.4033892719591896,
5.894843135661372,
-1.8011391077804177
],
[
5.950584625642442,
3.435571634688699,
-3.011980159192023
],
[
1.4198610634117086,
4.411871768404725,
1.0039933858638426
],
[
1.1273342902715444,
6.871143269377398,
-4.606271600756969
],
[
6.446466677779312,
0.8588929086721745,
3.5064156156561523
],
[
3.471174364958091,
2.576678726016524,
-0.7012831238774568
],
[
-4.477466822755448e-16,
1.7177858173443488,
2.1038493699999994
],
[
1.1102230246251565e-16,
5.153357452033048,
-2.1038493700000007
],
[
3.4711743649580904,
4.294464543360873,
3.5064156161225433
],
[
-1.4876461564106105,
6.012250360705223,
2.1038493702331946
]
] |
[
[
7.934112834189922,
0,
-2.8051324945770424
],
[
-3.967056417094961,
6.871143269377398,
-2.805132492711479
],
[
0,
0,
8.41539748
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.216537
| 0
| 0
| 220
| 220
|
[
"La",
"Sb"
] |
mp-862586
|
mp-862586
|
Re3Pd
|
# generated using pymatgen
data_Re3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57881654
_cell_length_b 5.57881654
_cell_length_c 4.44252800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000638
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re3Pd
_chemical_formula_sum 'Re6 Pd2'
_cell_volume 119.74156688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.84029200 0.15970800 0.75000000 1
Re Re1 1 0.31941700 0.15970800 0.75000000 1
Re Re2 1 0.84029200 0.68058300 0.75000000 1
Re Re3 1 0.15970800 0.84029200 0.25000000 1
Re Re4 1 0.68058300 0.84029200 0.25000000 1
Re Re5 1 0.15970800 0.31941700 0.25000000 1
Pd Pd6 1 0.66666700 0.33333300 0.25000000 1
Pd Pd7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Re3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57881654
_cell_length_b 5.57881654
_cell_length_c 4.44252800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re3Pd
_chemical_formula_sum 'Re6 Pd2'
_cell_volume 119.74157467
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.84029200 0.15970800 0.75000000 1.0
Re Re1 1 0.31941600 0.15970800 0.75000000 1.0
Re Re2 1 0.84029200 0.68058400 0.75000000 1.0
Re Re3 1 0.15970800 0.84029200 0.25000000 1.0
Re Re4 1 0.68058400 0.84029200 0.25000000 1.0
Re Re5 1 0.15970800 0.31941600 0.25000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.25000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.1106320000000007,
0.7716126779853131,
1.3364725338761023
],
[
1.1106320000000014,
3.288166348719403,
2.7894058467356624
],
[
1.1106320000000003,
0.7716126779853136,
4.242338599148603
],
[
3.331896000000002,
4.059783858101253,
1.452936274109613
],
[
3.331896000000001,
1.5432301873671623,
0.0000029612500533135546
],
[
3.331896000000002,
4.059783858101253,
-1.452929791162887
],
[
3.331896000000001,
1.6104655120288556,
2.789408449328572
],
[
1.1106320000000018,
3.2209310240577107,
3.5865714334901587e-7
]
] |
[
[
4.442528,
0,
2.7202638476612465e-16
],
[
1.8497333550165116e-15,
4.831396536086566,
-2.7894077320142845
],
[
0,
0,
5.57881654
]
] |
[
75,
75,
75,
75,
75,
75,
46,
46
] |
[
1,
1,
1
] | -0.05631
| 0
| 0
| 194
| 194
|
[
"Re",
"Pd"
] |
mp-1304368
|
mp-1304368
|
Mn2O3
|
# generated using pymatgen
data_Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21245549
_cell_length_b 5.20375080
_cell_length_c 5.39767560
_cell_angle_alpha 67.82722842
_cell_angle_beta 95.00273397
_cell_angle_gamma 58.81648668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3
_chemical_formula_sum 'Mn4 O6'
_cell_volume 108.36055396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65319900 0.69818000 0.95233100 1
Mn Mn1 1 0.34700300 0.30178600 0.04780400 1
Mn Mn2 1 0.15095000 0.70007000 0.45303700 1
Mn Mn3 1 0.84904700 0.29984900 0.54679500 1
O O4 1 0.56214200 0.51413700 0.72930300 1
O O5 1 0.74314700 0.83237900 0.22978000 1
O O6 1 0.02223500 0.22811000 0.24946600 1
O O7 1 0.97806500 0.77189600 0.75050000 1
O O8 1 0.25637800 0.16752200 0.77058100 1
O O9 1 0.43783400 0.48607100 0.27040200 1
|
# generated using pymatgen
data_Mn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07400802
_cell_length_b 5.11466595
_cell_length_c 5.91717332
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.89184018
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2O3
_chemical_formula_sum 'Mn8 O12'
_cell_volume 216.72157562
_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 0.09806650 0.75126550 0.54723200 1.0
Mn Mn1 1 0.40193350 0.74873450 0.45276800 1.0
Mn Mn2 1 0.09806650 0.24873450 0.04723200 1.0
Mn Mn3 1 0.40193350 0.25126550 0.95276800 1.0
Mn Mn4 1 0.59806650 0.25126550 0.54723200 1.0
Mn Mn5 1 0.90193350 0.24873450 0.45276800 1.0
Mn Mn6 1 0.59806650 0.74873450 0.04723200 1.0
Mn Mn7 1 0.90193350 0.75126550 0.95276800 1.0
O O8 1 0.34713050 0.90927250 0.77026000 1.0
O O9 1 0.34713050 0.09072750 0.27026000 1.0
O O10 1 0.50000000 0.52225100 0.25000000 1.0
O O11 1 0.00000000 0.97774900 0.75000000 1.0
O O12 1 0.15286950 0.40927250 0.72974000 1.0
O O13 1 0.15286950 0.59072750 0.22974000 1.0
O O14 1 0.84713050 0.40927250 0.77026000 1.0
O O15 1 0.84713050 0.59072750 0.27026000 1.0
O O16 1 0.00000000 0.02225100 0.25000000 1.0
O O17 1 0.50000000 0.47774900 0.75000000 1.0
O O18 1 0.65286950 0.90927250 0.72974000 1.0
O O19 1 0.65286950 0.09072750 0.22974000 1.0
|
[
[
4.136204364052725,
2.889285103268815,
3.1108525311083386
],
[
2.209508385535992,
1.56447094744719,
6.668595053369198
],
[
0.95417299997348,
0.663632066622863,
3.6099744943426004
],
[
5.3910791254208545,
3.791246519203821,
6.171107707758427
],
[
4.231560414705739,
4.114719265760086,
4.63473792853236
],
[
4.129519495798289,
1.8908213038506723,
6.788280345030766
],
[
1.4783323751616584,
3.33934150157177,
5.577160164117892
],
[
4.867568345937195,
1.1137998275360057,
4.203165616792554
],
[
2.2145062248652234,
2.5662399891356653,
2.98976729247528
],
[
2.113104392169394,
0.3389655128853992,
5.1464526660249925
]
] |
[
[
4.506766352325883,
0,
2.4184426423748304
],
[
1.8383448723982265,
4.454504407456457,
1.9638994380005301
],
[
0,
0,
5.3976756
]
] |
[
25,
25,
25,
25,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.955316
| 0
| 0.058604
| 15
| 15
|
[
"Mn",
"O"
] |
mp-2731
|
mp-2731
|
TiGa3
|
# generated using pymatgen
data_TiGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16503618
_cell_length_b 5.16503618
_cell_length_c 5.16503618
_cell_angle_alpha 136.76381475
_cell_angle_beta 136.76381475
_cell_angle_gamma 62.80165021
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa3
_chemical_formula_sum 'Ti1 Ga3'
_cell_volume 63.85393289
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.75000000 0.25000000 0.50000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_TiGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80578600
_cell_length_b 3.80578600
_cell_length_c 8.81716399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGa3
_chemical_formula_sum 'Ti2 Ga6'
_cell_volume 127.70786543
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.5146530539806755,
0.8735458222406284,
1.1803975096242774
],
[
0.4677836612664233,
2.6206374667218846,
1.180397509726239
],
[
1.4912183576235494,
1.7470916444812563,
-1.4021205803247416
]
] |
[
[
3.538087750337801,
0,
-1.4021205804267027
],
[
-0.5556510350907027,
3.4941832889625126,
-1.4021205802227803
],
[
0,
0,
5.1650361799999995
]
] |
[
22,
31,
31,
31
] |
[
1,
1,
1
] | -0.373562
| 0
| 0
| 139
| 139
|
[
"Ti",
"Ga"
] |
mp-1518915
|
mp-1518915
|
BaCeEuWO6
|
# generated using pymatgen
data_BaCeEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01230211
_cell_length_b 6.09433405
_cell_length_c 8.51571485
_cell_angle_alpha 89.94606110
_cell_angle_beta 90.33754094
_cell_angle_gamma 90.23838334
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCeEuWO6
_chemical_formula_sum 'Ba2 Ce2 Eu2 W2 O12'
_cell_volume 312.01586981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50947501 0.53144837 0.25084919 1
Ba Ba1 1 0.49052499 0.46855163 0.74915081 1
Ce Ce2 1 0.00000000 0.50000000 -0.00000000 1
Ce Ce3 1 0.50000000 -0.00000000 0.50000000 1
Eu Eu4 1 0.99070111 0.04066654 0.25143089 1
Eu Eu5 1 0.00929889 0.95933346 0.74856911 1
W W6 1 0.50000000 -0.00000000 -0.00000000 1
W W7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.21077238 0.19902679 0.95414357 1
O O9 1 0.26970290 0.71745493 0.53893530 1
O O10 1 0.78922762 0.80097321 0.04585643 1
O O11 1 0.73029710 0.28254507 0.46106470 1
O O12 1 0.29251060 0.73412588 0.95905525 1
O O13 1 0.18973002 0.21434379 0.54404795 1
O O14 1 0.70748940 0.26587412 0.04094475 1
O O15 1 0.81026998 0.78565621 0.45595205 1
O O16 1 0.40354278 0.99366360 0.23528300 1
O O17 1 0.06260524 0.46498003 0.26362635 1
O O18 1 0.59645722 0.00633640 0.76471700 1
O O19 1 0.93739476 0.53501997 0.73637365 1
|
# generated using pymatgen
data_BaCeEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01230211
_cell_length_b 6.09433405
_cell_length_c 8.51571485
_cell_angle_alpha 89.94606110
_cell_angle_beta 89.66245906
_cell_angle_gamma 89.76161666
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCeEuWO6
_chemical_formula_sum 'Ba2 Ce2 Eu2 W2 O12'
_cell_volume 312.01586962
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50947501 0.46855163 0.74915081 1.0
Ba Ba1 1 0.49052499 0.53144837 0.25084919 1.0
Ce Ce2 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu4 1 0.99070111 0.95933346 0.74856911 1.0
Eu Eu5 1 0.00929889 0.04066654 0.25143089 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 0.21077238 0.80097321 0.04585643 1.0
O O9 1 0.26970290 0.28254507 0.46106470 1.0
O O10 1 0.78922762 0.19902679 0.95414357 1.0
O O11 1 0.73029710 0.71745493 0.53893530 1.0
O O12 1 0.29251060 0.26587412 0.04094475 1.0
O O13 1 0.18973002 0.78565621 0.45595205 1.0
O O14 1 0.70748940 0.73412588 0.95905525 1.0
O O15 1 0.81026998 0.21434379 0.54404795 1.0
O O16 1 0.40354278 0.00633640 0.76471700 1.0
O O17 1 0.06260524 0.53501997 0.73637365 1.0
O O18 1 0.59645722 0.99366360 0.23528300 1.0
O O19 1 0.93739476 0.46498003 0.26362635 1.0
|
[
[
2.9625908541044725,
3.2387945030063725,
6.359131475237697
],
[
3.074929419806792,
2.855484237572646,
2.115426626161106
],
[
0.012661247914423092,
3.047139370289509,
8.512846212648977
],
[
3.006098889041209,
0,
4.240147688050423
],
[
0.05693654408615611,
0.2478332301749063,
6.374038409375476
],
[
5.980583729825107,
5.846445510404111,
2.100519692023327
],
[
3.006098889041209,
0,
-0.017709736949576463
],
[
0.012661247914423092,
3.047139370289509,
4.254988787648978
],
[
4.750032398424878,
1.2129247351026846,
0.36140438346460935
],
[
4.408858351432343,
4.372370327222607,
3.896312537508972
],
[
1.2874878754863854,
4.881354005476334,
8.113153717934194
],
[
1.6286619224789203,
1.7219084133564104,
4.578245563889831
],
[
4.272156098231011,
4.473967743392863,
0.319403031427869
],
[
4.876931093131098,
1.3062708025721335,
3.8528285574611587
],
[
1.7653641756802527,
1.620310997186155,
8.155155069970933
],
[
1.1605891807801652,
4.788007938006885,
4.6217295439376445
],
[
3.611180815171492,
6.055662952767213,
6.485284790977078
],
[
5.647577148128272,
2.8337179116227937,
6.234878279055605
],
[
2.426339458739771,
0.038615787811804886,
1.9892733104217266
],
[
0.3899431257829916,
3.2605608289562245,
2.239679822343198
]
] |
[
[
6.012197778082418,
0,
-0.035419473899152926
],
[
0.025322495828846183,
6.094278740579019,
-0.005737274702044194
],
[
0,
0,
8.51571485
]
] |
[
56,
56,
58,
58,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.086252
| 0.057
| 0.057941
| 2
| 2
|
[
"Ba",
"Ce",
"Eu",
"O",
"W"
] |
mp-1219834
|
mp-1219834
|
Pr2SbAu3
|
# generated using pymatgen
data_Pr2SbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72731300
_cell_length_b 4.71887000
_cell_length_c 8.49148500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2SbAu3
_chemical_formula_sum 'Pr2 Sb1 Au3'
_cell_volume 149.35422889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.98833900 1
Pr Pr1 1 0.00000000 0.00000000 0.51303500 1
Sb Sb2 1 0.50000000 0.50000000 0.33547700 1
Au Au3 1 0.50000000 0.00000000 0.83419200 1
Au Au4 1 0.50000000 0.00000000 0.16000400 1
Au Au5 1 0.50000000 0.50000000 0.66895300 1
|
# generated using pymatgen
data_Pr2SbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72731300
_cell_length_b 4.71887000
_cell_length_c 8.49148500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2SbAu3
_chemical_formula_sum 'Pr2 Sb1 Au3'
_cell_volume 149.35422889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.98833900 1.0
Pr Pr1 1 0.00000000 0.00000000 0.51303500 1.0
Sb Sb2 1 0.50000000 0.50000000 0.33547700 1.0
Au Au3 1 0.50000000 0.00000000 0.83419200 1.0
Au Au4 1 0.50000000 0.00000000 0.16000400 1.0
Au Au5 1 0.50000000 0.50000000 0.66895300 1.0
|
[
[
-1.4447372602731177e-16,
2.359435,
8.392465793415
],
[
0,
0,
4.3564290069750005
],
[
1.8636564999999998,
2.359435,
2.8486979133450006
],
[
1.8636565,
0,
7.083528855120001
],
[
1.8636565,
0,
1.3586715659400004
],
[
1.8636564999999998,
2.359435,
5.680404365205001
]
] |
[
[
3.727313,
0,
2.2823209674351595e-16
],
[
-2.8894745205462354e-16,
4.71887,
2.8894745205462354e-16
],
[
0,
0,
8.491485
]
] |
[
59,
59,
51,
79,
79,
79
] |
[
1,
1,
1
] | -0.828141
| 0
| 0.044909
| 25
| 25
|
[
"Au",
"Pr",
"Sb"
] |
mp-1186955
|
mp-1186955
|
Sc2NiPd
|
# generated using pymatgen
data_Sc2NiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59595083
_cell_length_b 4.59595083
_cell_length_c 4.59595083
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2NiPd
_chemical_formula_sum 'Sc2 Ni1 Pd1'
_cell_volume 68.64535008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2NiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49965600
_cell_length_b 6.49965600
_cell_length_c 6.49965600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2NiPd
_chemical_formula_sum 'Sc8 Ni4 Pd4'
_cell_volume 274.58139977
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.980210173324175,
2.8144336041052083,
6.893926244999999
],
[
1.326736724441392,
0.9381445347017361,
2.297975414999999
],
[
2.653473448882783,
1.8762890694034722,
4.595950829999999
],
[
0,
0,
0
]
] |
[
[
3.9802101733241755,
0,
2.2979754150000002
],
[
1.326736724441392,
3.7525781388069444,
2.2979754150000002
],
[
0,
0,
4.59595083
]
] |
[
21,
21,
28,
46
] |
[
1,
1,
1
] | -0.688305
| 0
| 0.019154
| 225
| 225
|
[
"Ni",
"Pd",
"Sc"
] |
mp-1207080
|
mp-1207080
|
TbHSe
|
# generated using pymatgen
data_TbHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86363693
_cell_length_b 3.86363693
_cell_length_c 3.92484800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001591
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHSe
_chemical_formula_sum 'Tb1 H1 Se1'
_cell_volume 50.73948107
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H1 1 0.33333300 0.66666700 0.00000000 1
Se Se2 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_TbHSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86363693
_cell_length_b 3.86363693
_cell_length_c 3.92484800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHSe
_chemical_formula_sum 'Tb1 H1 Se1'
_cell_volume 50.73948922
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
H H1 1 0.33333333 0.66666667 0.00000000 1.0
Se Se2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9318180004371164,
1.1153360001983939,
3.924848000000001
],
[
-2.9858271409269825e-16,
2.230672000396788,
1.9624240000000004
]
] |
[
[
3.8636360008742323,
0,
1.0944790024653023e-15
],
[
-1.9318180004371162,
3.3460080005951824,
2.3657952996960033e-16
],
[
0,
0,
3.924848
]
] |
[
65,
1,
34
] |
[
1,
1,
1
] | -1.662962
| 1.5536
| 0
| 187
| 187
|
[
"H",
"Se",
"Tb"
] |
mp-3107
|
mp-3107
|
Ga3PO7
|
# generated using pymatgen
data_Ga3PO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15268493
_cell_length_b 5.15268493
_cell_length_c 5.15268520
_cell_angle_alpha 102.03470130
_cell_angle_beta 102.03470130
_cell_angle_gamma 102.03469881
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3PO7
_chemical_formula_sum 'Ga3 P1 O7'
_cell_volume 126.23510727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.97327900 0.58291200 0.58291200 1
Ga Ga1 1 0.58291200 0.58291200 0.97327900 1
Ga Ga2 1 0.58291200 0.97327900 0.58291200 1
P P3 1 0.12506000 0.12506000 0.12506000 1
O O4 1 0.97131900 0.29017500 0.29017500 1
O O5 1 0.73438400 0.73438400 0.35605400 1
O O6 1 0.35605400 0.73438400 0.73438400 1
O O7 1 0.29017500 0.29017500 0.97131900 1
O O8 1 0.29017500 0.97131900 0.29017500 1
O O9 1 0.89087900 0.89087900 0.89087900 1
O O10 1 0.73438400 0.35605400 0.73438400 1
|
# generated using pymatgen
data_Ga3PO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01074018
_cell_length_b 8.01074018
_cell_length_c 6.81436636
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3PO7
_chemical_formula_sum 'Ga9 P3 O21'
_cell_volume 378.70531672
_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
Ga Ga0 1 0.26024467 0.13012233 0.71303433 1.0
Ga Ga1 1 0.86987767 0.73975533 0.71303433 1.0
Ga Ga2 1 0.86987767 0.13012233 0.71303433 1.0
Ga Ga3 1 0.92691133 0.46345567 0.04636767 1.0
Ga Ga4 1 0.53654433 0.07308867 0.04636767 1.0
Ga Ga5 1 0.53654433 0.46345567 0.04636767 1.0
Ga Ga6 1 0.59357800 0.79678900 0.37970100 1.0
Ga Ga7 1 0.20321100 0.40642200 0.37970100 1.0
Ga Ga8 1 0.20321100 0.79678900 0.37970100 1.0
P P9 1 0.00000000 0.00000000 0.12506000 1.0
P P10 1 0.66666667 0.33333333 0.45839333 1.0
P P11 1 0.33333333 0.66666667 0.79172667 1.0
O O12 1 0.45409600 0.22704800 0.51722300 1.0
O O13 1 0.12611000 0.25222000 0.60827400 1.0
O O14 1 0.74778000 0.87389000 0.60827400 1.0
O O15 1 0.77295200 0.54590400 0.51722300 1.0
O O16 1 0.77295200 0.22704800 0.51722300 1.0
O O17 1 0.00000000 0.00000000 0.89087900 1.0
O O18 1 0.12611000 0.87389000 0.60827400 1.0
O O19 1 0.12076267 0.56038133 0.85055633 1.0
O O20 1 0.79277667 0.58555333 0.94160733 1.0
O O21 1 0.41444667 0.20722333 0.94160733 1.0
O O22 1 0.43961867 0.87923733 0.85055633 1.0
O O23 1 0.43961867 0.56038133 0.85055633 1.0
O O24 1 0.66666667 0.33333333 0.22421233 1.0
O O25 1 0.79277667 0.20722333 0.94160733 1.0
O O26 1 0.78742933 0.89371467 0.18388967 1.0
O O27 1 0.45944333 0.91888667 0.27494067 1.0
O O28 1 0.08111333 0.54055667 0.27494067 1.0
O O29 1 0.10628533 0.21257067 0.18388967 1.0
O O30 1 0.10628533 0.89371467 0.18388967 1.0
O O31 1 0.33333333 0.66666667 0.55754567 1.0
O O32 1 0.45944333 0.54055667 0.27494067 1.0
|
[
[
2.066415340800693,
0.1299024258538851,
1.6723144014492304
],
[
1.548187354310363,
2.0276465324855155,
-0.7585169038073631
],
[
-0.4190424086397874,
2.0276465324855155,
1.6723144014492308
],
[
3.247686444540023,
4.253464633681326,
2.6282967009883467
],
[
3.539042925261513,
0.13943084001030234,
2.86408658428511
],
[
0.9859390159930308,
1.2912751298830765,
2.7473188554160495
],
[
0.4836906340117501,
3.130502133861242,
0.3914424424054024
],
[
2.634796706626307,
3.4507686625401135,
-1.3774250152806753
],
[
-0.7977853242700476,
3.4507686625401135,
2.8640865842851095
],
[
0.4050458231589039,
0.5304847352869226,
0.327796608120042
],
[
2.892509080104317,
1.291275129883076,
0.3914424424054025
]
] |
[
[
5.0394366402645465,
0,
-1.074355777481686
],
[
-1.3275404593378288,
4.861435794090253,
-1.0743557774816863
],
[
0,
0,
5.1526852
]
] |
[
31,
31,
31,
15,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.429278
| 3.1481
| 0.016049
| 160
| 160
|
[
"Ga",
"P",
"O"
] |
mp-1216933
|
mp-1216933
|
U3(Ga2Cu)4
|
# generated using pymatgen
data_U3(Ga2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09295100
_cell_length_b 4.09295100
_cell_length_c 16.07285336
_cell_angle_alpha 82.68496229
_cell_angle_beta 82.68496229
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3(Ga2Cu)4
_chemical_formula_sum 'U3 Ga8 Cu4'
_cell_volume 264.85536768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.99758100 0.99758100 0.00483800 1
U U1 1 0.33575200 0.33575200 0.32849500 1
U U2 1 0.66666700 0.66666700 0.66666700 1
Ga Ga3 1 0.75050300 0.25050300 0.49899400 1
Ga Ga4 1 0.08283000 0.58283000 0.83433900 1
Ga Ga5 1 0.45825800 0.45825800 0.08348300 1
Ga Ga6 1 0.79704700 0.79704700 0.40590600 1
Ga Ga7 1 0.12818100 0.12818100 0.74363800 1
Ga Ga8 1 0.87507500 0.87507500 0.24985000 1
Ga Ga9 1 0.20515300 0.20515300 0.58969600 1
Ga Ga10 1 0.53628600 0.53628600 0.92742700 1
Cu Cu11 1 0.91666700 0.41666700 0.16666700 1
Cu Cu12 1 0.24992600 0.74992600 0.50014800 1
Cu Cu13 1 0.58340700 0.08340700 0.83318500 1
Cu Cu14 1 0.41666700 0.91666700 0.16666700 1
|
# generated using pymatgen
data_U3(Ga2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09295100
_cell_length_b 4.09295100
_cell_length_c 31.62027801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3(Ga2Cu)4
_chemical_formula_sum 'U6 Ga16 Cu8'
_cell_volume 529.71073544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.66908575 1.0
U U1 1 0.50000000 0.50000000 0.83091425 1.0
U U2 1 0.00000000 0.00000000 0.00000000 1.0
U U3 1 0.50000000 0.50000000 0.16908575 1.0
U U4 1 0.00000000 0.00000000 0.33091425 1.0
U U5 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.91616375 1.0
Ga Ga7 1 0.00000000 0.50000000 0.08383625 1.0
Ga Ga8 1 0.50000000 0.50000000 0.70840825 1.0
Ga Ga9 1 0.00000000 0.00000000 0.86961975 1.0
Ga Ga10 1 0.50000000 0.50000000 0.03848575 1.0
Ga Ga11 1 0.00000000 0.00000000 0.79159175 1.0
Ga Ga12 1 0.50000000 0.50000000 0.96151425 1.0
Ga Ga13 1 0.00000000 0.00000000 0.13038025 1.0
Ga Ga14 1 0.00000000 0.50000000 0.41616375 1.0
Ga Ga15 1 0.50000000 0.00000000 0.58383625 1.0
Ga Ga16 1 0.00000000 0.00000000 0.20840825 1.0
Ga Ga17 1 0.50000000 0.50000000 0.36961975 1.0
Ga Ga18 1 0.00000000 0.00000000 0.53848575 1.0
Ga Ga19 1 0.50000000 0.50000000 0.29159175 1.0
Ga Ga20 1 0.00000000 0.00000000 0.46151425 1.0
Ga Ga21 1 0.50000000 0.50000000 0.63038025 1.0
Cu Cu22 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu23 1 0.00000000 0.50000000 0.91674075 1.0
Cu Cu24 1 0.50000000 0.00000000 0.08325925 1.0
Cu Cu25 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu26 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu27 1 0.50000000 0.00000000 0.41674075 1.0
Cu Cu28 1 0.00000000 0.50000000 0.58325925 1.0
Cu Cu29 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
3.983082321816732,
4.049268513815511,
14.955344590851439
],
[
1.3405706293308348,
1.3628507873737565,
10.443056829729056
],
[
2.661827174479553,
2.7060582975654848,
4.662771374652168
],
[
3.0300128966855038,
1.01681358257257,
7.530936995475075
],
[
0.2972696736023979,
2.365761995442584,
2.3157457785887403
],
[
1.8297053290860232,
1.860113354076092,
14.2534145187494
],
[
3.1824020459061066,
3.2352834718495154,
8.718047896730289
],
[
0.5117935035779456,
0.5202978879603625,
3.9868696956583087
],
[
3.493947622061543,
3.552005947113175,
11.144986901831095
],
[
0.8191228792849131,
0.8327258487057854,
6.380932367540634
],
[
2.141250905241459,
2.176835829339751,
0.6075000364801354
],
[
3.693462739513788,
1.6912837299201302,
12.69919299811615
],
[
0.9644407508206047,
3.0440152122901405,
7.512990184786924
],
[
2.362841819467297,
0.338560365725013,
2.333692589276892
],
[
1.6301944050684014,
3.7208274530942433,
12.69919287074608
]
] |
[
[
4.059638715305052,
0,
-0.5211347134833227
],
[
-0.06689795358572145,
4.059087446348227,
-0.521134968223462
],
[
0,
0,
16.07285348737007
]
] |
[
92,
92,
92,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.113085
| 0
| 0.062865
| 119
| 119
|
[
"Cu",
"Ga",
"U"
] |
mp-998787
|
mp-998787
|
CaTlCl3
|
# generated using pymatgen
data_CaTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23835322
_cell_length_b 7.23835322
_cell_length_c 10.34836500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.87309775
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlCl3
_chemical_formula_sum 'Ca2 Tl2 Cl6'
_cell_volume 296.30410227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.74120200 0.25879800 0.75000000 1
Tl Tl3 1 0.25879800 0.74120200 0.25000000 1
Cl Cl4 1 0.62870400 0.37129600 0.44975900 1
Cl Cl5 1 0.37129600 0.62870400 0.94975900 1
Cl Cl6 1 0.62870400 0.37129600 0.05024100 1
Cl Cl7 1 0.37129600 0.62870400 0.55024100 1
Cl Cl8 1 0.06889800 0.93110200 0.75000000 1
Cl Cl9 1 0.93110200 0.06889800 0.25000000 1
|
# generated using pymatgen
data_CaTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12697600
_cell_length_b 13.87599000
_cell_length_c 10.34836500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlCl3
_chemical_formula_sum 'Ca4 Tl4 Cl12'
_cell_volume 592.60820441
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl4 1 0.00000000 0.25879800 0.25000000 1.0
Tl Tl5 1 0.50000000 0.24120200 0.75000000 1.0
Tl Tl6 1 0.50000000 0.75879800 0.25000000 1.0
Tl Tl7 1 0.00000000 0.74120200 0.75000000 1.0
Cl Cl8 1 0.00000000 0.37129600 0.94975900 1.0
Cl Cl9 1 0.50000000 0.12870400 0.44975900 1.0
Cl Cl10 1 0.00000000 0.37129600 0.55024100 1.0
Cl Cl11 1 0.50000000 0.12870400 0.05024100 1.0
Cl Cl12 1 0.50000000 0.43110200 0.25000000 1.0
Cl Cl13 1 0.00000000 0.06889800 0.75000000 1.0
Cl Cl14 1 0.50000000 0.87129600 0.94975900 1.0
Cl Cl15 1 0.00000000 0.62870400 0.44975900 1.0
Cl Cl16 1 0.50000000 0.87129600 0.55024100 1.0
Cl Cl17 1 0.00000000 0.62870400 0.05024100 1.0
Cl Cl18 1 0.00000000 0.93110200 0.25000000 1.0
Cl Cl19 1 0.50000000 0.56889800 0.75000000 1.0
|
[
[
0,
0,
5.1741825
],
[
0,
0,
0
],
[
7.180408810936602e-16,
3.5910784597444234,
2.5870912500000003
],
[
2.0634879996857682,
3.346916539723161,
7.761273750000001
],
[
1.3142298903497325e-15,
5.152099582644633,
5.694094705965
],
[
2.063487999685767,
1.785895416822952,
0.5199122059650007
],
[
1.3142298903497325e-15,
5.152099582644633,
9.828452794035
],
[
2.063487999685767,
1.785895416822952,
4.654270294035001
],
[
2.0634879996857682,
5.981967040520949,
2.587091250000001
],
[
1.7923272072059038e-16,
0.9560279589466354,
7.76127375
]
] |
[
[
4.126975999371534,
0,
1.1690771527049533e-15
],
[
-2.0634879996857656,
6.937994999467584,
4.4322130509854686e-16
],
[
0,
0,
10.348365
]
] |
[
20,
20,
81,
81,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.227676
| 4.2085
| 0
| 63
| 63
|
[
"Ca",
"Cl",
"Tl"
] |
mp-752437
|
mp-752437
|
SmInO3
|
# generated using pymatgen
data_SmInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62297300
_cell_length_b 5.95257100
_cell_length_c 8.23891700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmInO3
_chemical_formula_sum 'Sm4 In4 O12'
_cell_volume 275.76599390
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.97958300 0.06453700 0.25000000 1
Sm Sm1 1 0.47958300 0.43546300 0.75000000 1
Sm Sm2 1 0.52041700 0.56453700 0.25000000 1
Sm Sm3 1 0.02041700 0.93546300 0.75000000 1
In In4 1 0.50000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.00000000 0.50000000 1
In In6 1 0.00000000 0.50000000 0.00000000 1
In In7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.63467800 0.06224800 0.75000000 1
O O9 1 0.18738100 0.19049100 0.56838000 1
O O10 1 0.18738100 0.19049100 0.93162000 1
O O11 1 0.68738100 0.30950900 0.43162000 1
O O12 1 0.68738100 0.30950900 0.06838000 1
O O13 1 0.13467800 0.43775200 0.25000000 1
O O14 1 0.86532200 0.56224800 0.75000000 1
O O15 1 0.31261900 0.69049100 0.93162000 1
O O16 1 0.31261900 0.69049100 0.56838000 1
O O17 1 0.81261900 0.80950900 0.06838000 1
O O18 1 0.81261900 0.80950900 0.43162000 1
O O19 1 0.36532200 0.93775200 0.25000000 1
|
# generated using pymatgen
data_SmInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62297300
_cell_length_b 5.95257100
_cell_length_c 8.23891700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmInO3
_chemical_formula_sum 'Sm4 In4 O12'
_cell_volume 275.76599390
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.97958300 0.06453700 0.25000000 1.0
Sm Sm1 1 0.47958300 0.43546300 0.75000000 1.0
Sm Sm2 1 0.52041700 0.56453700 0.25000000 1.0
Sm Sm3 1 0.02041700 0.93546300 0.75000000 1.0
In In4 1 0.50000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.00000000 0.50000000 1.0
In In6 1 0.00000000 0.50000000 0.00000000 1.0
In In7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.63467800 0.06224800 0.75000000 1.0
O O9 1 0.18738100 0.19049100 0.56838000 1.0
O O10 1 0.18738100 0.19049100 0.93162000 1.0
O O11 1 0.68738100 0.30950900 0.43162000 1.0
O O12 1 0.68738100 0.30950900 0.06838000 1.0
O O13 1 0.13467800 0.43775200 0.25000000 1.0
O O14 1 0.86532200 0.56224800 0.75000000 1.0
O O15 1 0.31261900 0.69049100 0.93162000 1.0
O O16 1 0.31261900 0.69049100 0.56838000 1.0
O O17 1 0.81261900 0.80950900 0.06838000 1.0
O O18 1 0.81261900 0.80950900 0.43162000 1.0
O O19 1 0.36532200 0.93775200 0.25000000 1.0
|
[
[
5.508168760259,
0.384161074627,
2.0597292500000006
],
[
2.6966822602589997,
2.592124425373,
6.1791877500000005
],
[
2.9262907397410003,
3.360446574627,
2.0597292500000006
],
[
0.11480423974099965,
5.568409925373,
6.1791877500000005
],
[
2.8114865,
0,
1.7215389715354975e-16
],
[
2.8114865,
0,
4.1194585
],
[
-1.8224492554618397e-16,
2.9762855,
1.8224492554618397e-16
],
[
-1.8224492554618397e-16,
2.9762855,
4.1194585
],
[
3.568777257694,
0.37053563960799996,
6.1791877500000005
],
[
1.053638303713,
1.1339112023609998,
4.682835644460001
],
[
1.053638303713,
1.1339112023609998,
7.675539855540001
],
[
3.865124803713,
1.8423742976389998,
3.556081355540001
],
[
3.865124803713,
1.8423742976389998,
0.5633771444600004
],
[
0.7572907576939999,
2.6057498603919997,
2.05972925
],
[
4.865682242306,
3.3468211396079997,
6.179187750000001
],
[
1.7578481962869996,
4.110196702361,
7.675539855540001
],
[
1.7578481962869996,
4.110196702361,
4.682835644460001
],
[
4.569334696287,
4.818659797639,
0.5633771444600006
],
[
4.569334696287,
4.818659797639,
3.556081355540001
],
[
2.0541957423059993,
5.582035360392,
2.0597292500000006
]
] |
[
[
5.622973,
0,
3.443077943070995e-16
],
[
-3.6448985109236795e-16,
5.952571,
3.6448985109236795e-16
],
[
0,
0,
8.238917
]
] |
[
62,
62,
62,
62,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.899115
| 2.6397
| 0.030393
| 62
| 62
|
[
"In",
"O",
"Sm"
] |
mp-568032
|
mp-568032
|
Cd(InSe2)2
|
# generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91207500
_cell_length_b 5.91207500
_cell_length_c 6.07946000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(InSe2)2
_chemical_formula_sum 'Cd1 In2 Se4'
_cell_volume 212.49312088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.00000000 0.50000000 1
In In2 1 0.00000000 0.50000000 0.50000000 1
Se Se3 1 0.72693100 0.27306900 0.76552300 1
Se Se4 1 0.27306900 0.27306900 0.23447700 1
Se Se5 1 0.27306900 0.72693100 0.76552300 1
Se Se6 1 0.72693100 0.72693100 0.23447700 1
|
# generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91207500
_cell_length_b 5.91207500
_cell_length_c 6.07946000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(InSe2)2
_chemical_formula_sum 'Cd1 In2 Se4'
_cell_volume 212.49312088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.00000000 0.50000000 1.0
In In2 1 0.00000000 0.50000000 0.50000000 1.0
Se Se3 1 0.72693100 0.27306900 0.76552300 1.0
Se Se4 1 0.27306900 0.27306900 0.23447700 1.0
Se Se5 1 0.27306900 0.72693100 0.76552300 1.0
Se Se6 1 0.72693100 0.72693100 0.23447700 1.0
|
[
[
0,
0,
0
],
[
2.9560375,
0,
3.03973
],
[
-1.810050931267272e-16,
2.9560375,
3.03973
],
[
4.297670591825,
1.614404408175,
4.65396645758
],
[
1.614404408175,
1.614404408175,
1.4254935424200001
],
[
1.6144044081749997,
4.297670591825,
4.65396645758
],
[
4.297670591825,
4.297670591825,
1.4254935424200006
]
] |
[
[
5.912075,
0,
3.620101862534544e-16
],
[
-3.620101862534544e-16,
5.912075,
3.620101862534544e-16
],
[
0,
0,
6.07946
]
] |
[
48,
49,
49,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.837559
| 1.6825
| 0.004211
| 111
| 111
|
[
"Cd",
"In",
"Se"
] |
mp-1102857
|
mp-1102857
|
SbTeRu
|
# generated using pymatgen
data_SbTeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59071800
_cell_length_b 6.69418100
_cell_length_c 6.75814045
_cell_angle_alpha 65.60330259
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeRu
_chemical_formula_sum 'Sb4 Te4 Ru4'
_cell_volume 271.54155030
_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
Sb Sb0 1 0.63947000 0.85904000 0.38122100 1
Sb Sb1 1 0.13947000 0.14096000 0.11877900 1
Sb Sb2 1 0.36053000 0.14096000 0.61877900 1
Sb Sb3 1 0.86053000 0.85904000 0.88122100 1
Te Te4 1 0.36401700 0.65356000 0.17919700 1
Te Te5 1 0.86401700 0.34644000 0.32080300 1
Te Te6 1 0.63598300 0.34644000 0.82080300 1
Te Te7 1 0.13598300 0.65356000 0.67919700 1
Ru Ru8 1 0.99936300 0.72300900 0.29378000 1
Ru Ru9 1 0.49936300 0.27699100 0.20622000 1
Ru Ru10 1 0.00063700 0.27699100 0.70622000 1
Ru Ru11 1 0.50063700 0.72300900 0.79378000 1
|
# generated using pymatgen
data_SbTeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69418100
_cell_length_b 6.59071800
_cell_length_c 6.75814045
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.39669741
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeRu
_chemical_formula_sum 'Sb4 Te4 Ru4'
_cell_volume 271.54155023
_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
Sb Sb0 1 0.14096000 0.36053000 0.38122100 1.0
Sb Sb1 1 0.85904000 0.86053000 0.11877900 1.0
Sb Sb2 1 0.85904000 0.63947000 0.61877900 1.0
Sb Sb3 1 0.14096000 0.13947000 0.88122100 1.0
Te Te4 1 0.34644000 0.63598300 0.17919700 1.0
Te Te5 1 0.65356000 0.13598300 0.32080300 1.0
Te Te6 1 0.65356000 0.36401700 0.82080300 1.0
Te Te7 1 0.34644000 0.86401700 0.67919700 1.0
Ru Ru8 1 0.27699100 0.00063700 0.29378000 1.0
Ru Ru9 1 0.72300900 0.50063700 0.20622000 1.0
Ru Ru10 1 0.72300900 0.99936300 0.70622000 1.0
Ru Ru11 1 0.27699100 0.49936300 0.79378000 1.0
|
[
[
2.3761515605400008,
0.8593542739428297,
2.186584398428469
],
[
5.67151056054,
5.237086375481332,
-1.5725585978111416
],
[
4.2145664394599995,
5.237086375481332,
1.8065116271888582
],
[
0.9192074394600006,
0.8593542739428297,
5.565654623428468
],
[
4.1915846057940005,
2.1120508985865065,
0.2531165038355167
],
[
0.8962256057940002,
3.984389750837655,
0.3609092967818103
],
[
2.3991333942060002,
3.984389750837655,
3.7399795217818097
],
[
5.694492394206,
2.1120508985865065,
3.632186728835517
],
[
0.00419828736600062,
1.6886591919246479,
1.2195140812468188
],
[
3.2995572873659995,
4.407781457499514,
-0.6054882806294922
],
[
6.586519712634,
4.407781457499514,
2.7735819443705068
],
[
3.291160712634001,
1.6886591919246479,
4.598584306246819
]
] |
[
[
6.590718,
0,
4.0356508513914226e-16
],
[
-3.7329932637545555e-16,
6.096440649424162,
-2.7650444243826735
],
[
0,
0,
6.75814045
]
] |
[
51,
51,
51,
51,
52,
52,
52,
52,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.527424
| 0.8016
| 0
| 14
| 14
|
[
"Ru",
"Sb",
"Te"
] |
mp-1025441
|
mp-1025441
|
Ta2AlC
|
# generated using pymatgen
data_Ta2AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10443065
_cell_length_b 3.10443065
_cell_length_c 13.93107400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001395
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2AlC
_chemical_formula_sum 'Ta4 Al2 C2'
_cell_volume 116.27305842
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333300 0.66666700 0.41027000 1
Ta Ta1 1 0.66666700 0.33333300 0.58973000 1
Ta Ta2 1 0.66666700 0.33333300 0.91027000 1
Ta Ta3 1 0.33333300 0.66666700 0.08973000 1
Al Al4 1 0.33333300 0.66666700 0.75000000 1
Al Al5 1 0.66666700 0.33333300 0.25000000 1
C C6 1 0.00000000 0.00000000 0.50000000 1
C C7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ta2AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10443065
_cell_length_b 3.10443065
_cell_length_c 13.93107400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2AlC
_chemical_formula_sum 'Ta4 Al2 C2'
_cell_volume 116.27307442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.41027000 1.0
Ta Ta1 1 0.66666667 0.33333333 0.58973000 1.0
Ta Ta2 1 0.66666667 0.33333333 0.91027000 1.0
Ta Ta3 1 0.33333333 0.66666667 0.08973000 1.0
Al Al4 1 0.33333333 0.66666667 0.75000000 1.0
Al Al5 1 0.66666667 0.33333333 0.25000000 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.5522149977089053,
0.8961719987162039,
8.215572270020003
],
[
7.729372358290254e-18,
1.7923439974324076,
5.715501729980001
],
[
7.729372358290254e-18,
1.7923439974324076,
1.2500352700200001
],
[
1.5522149977089053,
0.8961719987162039,
12.681038729980001
],
[
1.5522149977089053,
0.8961719987162039,
3.4827685000000024
],
[
7.729372358290254e-18,
1.7923439974324076,
10.4483055
],
[
0,
0,
6.965537
],
[
0,
0,
0
]
] |
[
[
3.1044299954178105,
0,
8.794134447032372e-16
],
[
-1.5522149977089057,
2.688515996148612,
1.9009155293487184e-16
],
[
0,
0,
13.931074
]
] |
[
73,
73,
73,
73,
13,
13,
6,
6
] |
[
1,
1,
1
] | -0.524178
| 0
| 0
| 194
| 194
|
[
"Ta",
"Al",
"C"
] |
mp-1072429
|
mp-1072429
|
Ga2Ru
|
# generated using pymatgen
data_Ga2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03642184
_cell_length_b 4.99981450
_cell_length_c 4.78290464
_cell_angle_alpha 76.16603876
_cell_angle_beta 53.53774555
_cell_angle_gamma 50.29621569
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Ru
_chemical_formula_sum 'Ga4 Ru2'
_cell_volume 86.98458947
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.41883200 0.08116800 0.41883200 1
Ga Ga1 1 0.08116800 0.41883200 0.08116800 1
Ga Ga2 1 0.83116800 0.16883200 0.83116800 1
Ga Ga3 1 0.16883200 0.83116800 0.16883200 1
Ru Ru4 1 0.75000000 0.75000000 0.75000000 1
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ga2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78245400
_cell_length_b 8.28449400
_cell_length_c 8.78184000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Ru
_chemical_formula_sum 'Ga16 Ru8'
_cell_volume 347.93835811
_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
Ga Ga0 1 0.25000000 0.41883200 0.25000000 1.0
Ga Ga1 1 0.25000000 0.08116800 0.25000000 1.0
Ga Ga2 1 0.50000000 0.33116800 0.00000000 1.0
Ga Ga3 1 0.00000000 0.16883200 0.00000000 1.0
Ga Ga4 1 0.25000000 0.91883200 0.75000000 1.0
Ga Ga5 1 0.25000000 0.58116800 0.75000000 1.0
Ga Ga6 1 0.50000000 0.83116800 0.50000000 1.0
Ga Ga7 1 0.00000000 0.66883200 0.50000000 1.0
Ga Ga8 1 0.75000000 0.41883200 0.75000000 1.0
Ga Ga9 1 0.75000000 0.08116800 0.75000000 1.0
Ga Ga10 1 0.00000000 0.33116800 0.50000000 1.0
Ga Ga11 1 0.50000000 0.16883200 0.50000000 1.0
Ga Ga12 1 0.75000000 0.91883200 0.25000000 1.0
Ga Ga13 1 0.75000000 0.58116800 0.25000000 1.0
Ga Ga14 1 0.00000000 0.83116800 0.00000000 1.0
Ga Ga15 1 0.50000000 0.66883200 0.00000000 1.0
Ru Ru16 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru17 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru18 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru19 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru20 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru21 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru22 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru23 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
4.200030409647553,
0.6724358090140695,
4.787178733138021
],
[
4.200030409077222,
3.4698111911218747,
4.787178730455035
],
[
4.200030409499486,
1.398687691053904,
2.2872714838874284
],
[
2.1000152043329656,
2.743559309082041,
1.1436357399830903
],
[
2.1000152044700635,
2.0711235000679733,
3.6435429891820683
],
[
2.1000152048923257,
9.197635986470816e-16,
1.1436357426144612
]
] |
[
[
4.200030409784651,
0,
2.287271485228921
],
[
2.1000152040477995,
4.142247000135943,
1.143635738641597
],
[
0,
0,
4.999814497108078
]
] |
[
31,
31,
31,
31,
44,
44
] |
[
1,
1,
1
] | -0.413386
| 0.1247
| 0
| 70
| 70
|
[
"Ga",
"Ru"
] |
mp-755779
|
mp-755779
|
CaLaI5
|
# generated using pymatgen
data_CaLaI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03820286
_cell_length_b 8.03820286
_cell_length_c 19.19137200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.62793947
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaI5
_chemical_formula_sum 'Ca2 La2 I10'
_cell_volume 663.91806752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51000300 0.48999700 0.25000000 1
Ca Ca1 1 0.48999700 0.51000300 0.75000000 1
La La2 1 0.00000000 0.00000000 0.00000000 1
La La3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.90513800 0.09486200 0.14808000 1
I I5 1 0.85276400 0.14723600 0.75000000 1
I I6 1 0.90513800 0.09486200 0.35192000 1
I I7 1 0.62734700 0.37265300 0.05695600 1
I I8 1 0.62734700 0.37265300 0.44304400 1
I I9 1 0.37265300 0.62734700 0.55695600 1
I I10 1 0.37265300 0.62734700 0.94304400 1
I I11 1 0.14723600 0.85276400 0.25000000 1
I I12 1 0.09486200 0.90513800 0.64808000 1
I I13 1 0.09486200 0.90513800 0.85192000 1
|
# generated using pymatgen
data_CaLaI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48141000
_cell_length_b 15.43916401
_cell_length_c 19.19137200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaI5
_chemical_formula_sum 'Ca4 La4 I20'
_cell_volume 1327.83613636
_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 0.48999700 0.75000000 1.0
Ca Ca1 1 0.50000000 0.01000300 0.25000000 1.0
Ca Ca2 1 0.50000000 0.98999700 0.75000000 1.0
Ca Ca3 1 0.00000000 0.51000300 0.25000000 1.0
La La4 1 0.00000000 0.00000000 0.50000000 1.0
La La5 1 0.00000000 0.00000000 0.00000000 1.0
La La6 1 0.50000000 0.50000000 0.50000000 1.0
La La7 1 0.50000000 0.50000000 0.00000000 1.0
I I8 1 0.00000000 0.09486200 0.64808000 1.0
I I9 1 0.00000000 0.14723600 0.25000000 1.0
I I10 1 0.00000000 0.09486200 0.85192000 1.0
I I11 1 0.00000000 0.37265300 0.55695600 1.0
I I12 1 0.00000000 0.37265300 0.94304400 1.0
I I13 1 0.50000000 0.12734700 0.05695600 1.0
I I14 1 0.50000000 0.12734700 0.44304400 1.0
I I15 1 0.50000000 0.35276400 0.75000000 1.0
I I16 1 0.50000000 0.40513800 0.14808000 1.0
I I17 1 0.50000000 0.40513800 0.35192000 1.0
I I18 1 0.50000000 0.59486200 0.64808000 1.0
I I19 1 0.50000000 0.64723600 0.25000000 1.0
I I20 1 0.50000000 0.59486200 0.85192000 1.0
I I21 1 0.50000000 0.87265300 0.55695600 1.0
I I22 1 0.50000000 0.87265300 0.94304400 1.0
I I23 1 0.00000000 0.62734700 0.05695600 1.0
I I24 1 0.00000000 0.62734700 0.44304400 1.0
I I25 1 0.00000000 0.85276400 0.75000000 1.0
I I26 1 0.00000000 0.90513800 0.14808000 1.0
I I27 1 0.00000000 0.90513800 0.35192000 1.0
|
[
[
9.82254491470659e-16,
7.565144046447842,
14.393529000000003
],
[
2.240705001047341,
0.15443795757242934,
4.797843000000001
],
[
0,
0,
0
],
[
0,
0,
9.595686
],
[
8.168358320461642e-16,
1.464589976130741,
16.34951363424
],
[
1.0790883850128764e-15,
2.273200751887858,
4.797843
],
[
8.168358320461642e-16,
1.464589976130741,
12.43754436576
],
[
8.906328878769748e-16,
5.753450785088332,
18.098308216368
],
[
8.906328878769748e-16,
5.753450785088332,
10.688749783632002
],
[
2.240705001047341,
1.9661312189319387,
8.502622216368001
],
[
2.240705001047341,
1.9661312189319387,
1.0930637836320032
],
[
2.2407050010473415,
5.446381252132414,
14.393529000000003
],
[
2.2407050010473406,
6.2549920278895295,
6.753827634240002
],
[
2.2407050010473406,
6.2549920278895295,
2.841858365760004
]
] |
[
[
4.481410002094681,
0,
1.2694801341588065e-15
],
[
-2.24070500104734,
7.719582004020271,
4.92197970169805e-16
],
[
0,
0,
19.191372
]
] |
[
20,
20,
57,
57,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.785632
| 2.1812
| 0.072534
| 63
| 63
|
[
"Ca",
"I",
"La"
] |
mp-7917
|
mp-7917
|
HfGeSe
|
# generated using pymatgen
data_HfGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72562900
_cell_length_b 3.72562900
_cell_length_c 8.24794700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeSe
_chemical_formula_sum 'Hf2 Ge2 Se2'
_cell_volume 114.48407315
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73875000 1
Hf Hf1 1 0.50000000 0.00000000 0.26125000 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.50000000 0.00000000 0.62007900 1
Se Se5 1 0.00000000 0.50000000 0.37992100 1
|
# generated using pymatgen
data_HfGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72562900
_cell_length_b 3.72562900
_cell_length_c 8.24794700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGeSe
_chemical_formula_sum 'Hf2 Ge2 Se2'
_cell_volume 114.48407315
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73875000 1.0
Hf Hf1 1 0.50000000 0.00000000 0.26125000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.50000000 0.00000000 0.62007900 1.0
Se Se5 1 0.00000000 0.50000000 0.37992100 1.0
|
[
[
-1.1406449074151387e-16,
1.8628145,
6.0931708462500005
],
[
1.8628145,
0,
2.15477615375
],
[
0,
0,
0
],
[
1.8628144999999998,
1.8628145,
2.2812898148302774e-16
],
[
1.8628145,
0,
5.114378727813
],
[
-1.1406449074151387e-16,
1.8628145,
3.133568272187
]
] |
[
[
3.725629,
0,
2.2812898148302774e-16
],
[
-2.2812898148302774e-16,
3.725629,
2.2812898148302774e-16
],
[
0,
0,
8.247947
]
] |
[
72,
72,
32,
32,
34,
34
] |
[
1,
1,
1
] | -1.090811
| 0
| 0
| 129
| 129
|
[
"Hf",
"Ge",
"Se"
] |
mp-888
|
mp-888
|
CaAs
|
# generated using pymatgen
data_CaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91616029
_cell_length_b 7.91616029
_cell_length_c 5.92082700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000246
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAs
_chemical_formula_sum 'Ca6 As6'
_cell_volume 321.32325069
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.31694100 0.00000000 0.00000000 1
Ca Ca1 1 0.68305900 0.68305900 0.00000000 1
Ca Ca2 1 0.00000000 0.31694100 0.00000000 1
Ca Ca3 1 0.65082300 0.00000000 0.50000000 1
Ca Ca4 1 0.34917700 0.34917700 0.50000000 1
Ca Ca5 1 0.00000000 0.65082300 0.50000000 1
As As6 1 0.00000000 0.00000000 0.28588100 1
As As7 1 0.00000000 0.00000000 0.71411900 1
As As8 1 0.33333300 0.66666700 0.21887100 1
As As9 1 0.33333300 0.66666700 0.78112900 1
As As10 1 0.66666700 0.33333300 0.78112900 1
As As11 1 0.66666700 0.33333300 0.21887100 1
|
# generated using pymatgen
data_CaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91616029
_cell_length_b 7.91616029
_cell_length_c 5.92082700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAs
_chemical_formula_sum 'Ca6 As6'
_cell_volume 321.32325831
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.31694100 0.00000000 0.00000000 1.0
Ca Ca1 1 0.68305900 0.68305900 0.00000000 1.0
Ca Ca2 1 0.00000000 0.31694100 0.00000000 1.0
Ca Ca3 1 0.65082300 0.00000000 0.50000000 1.0
Ca Ca4 1 0.34917700 0.34917700 0.50000000 1.0
Ca Ca5 1 0.00000000 0.65082300 0.50000000 1.0
As As6 1 0.00000000 0.00000000 0.28588100 1.0
As As7 1 0.00000000 0.00000000 0.71411900 1.0
As As8 1 0.33333333 0.66666667 0.21887100 1.0
As As9 1 0.33333333 0.66666667 0.78112900 1.0
As As10 1 0.66666667 0.33333333 0.78112900 1.0
As As11 1 0.66666667 0.33333333 0.21887100 1.0
|
[
[
1.792833104069402e-15,
4.682776371681374,
2.7036024668190257
],
[
5.920827000000001,
2.172819369947642,
6.661682504053771
],
[
5.920827000000003,
6.855595741629015,
-1.4491240921814237
],
[
2.960413500000001,
2.393816354274795,
1.3820706535694092
],
[
2.960413500000002,
4.46177938735422,
-2.576009402642392
],
[
2.9604135000000027,
6.855595741629014,
1.1939393377643572
],
[
4.228175056413,
0,
2.58901052453543e-16
],
[
1.6926519435870002,
0,
1.0364503923921831e-16
],
[
4.624929673683002,
4.570397161086011,
1.9623045766236893e-7
],
[
1.2958973263170026,
4.570397161086011,
1.9623045721827972e-7
],
[
1.2958973263170017,
2.2851985805430055,
3.958080243115229
],
[
4.624929673683001,
2.2851985805430055,
3.958080243115229
]
] |
[
[
5.920827,
0,
3.625460916927613e-16
],
[
2.6247119268897735e-15,
6.855595741629015,
-3.9580798506543133
],
[
0,
0,
7.91616029
]
] |
[
20,
20,
20,
20,
20,
20,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.08918
| 0
| 0
| 189
| 189
|
[
"Ca",
"As"
] |
mp-1213824
|
mp-1213824
|
Ce4Ge3
|
# generated using pymatgen
data_Ce4Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78363541
_cell_length_b 7.78363541
_cell_length_c 7.78363541
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Ge3
_chemical_formula_sum 'Ce8 Ge6'
_cell_volume 363.01583098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35633700 0.35633700 0.35633700 1
Ce Ce1 1 0.14366300 0.50000000 0.00000000 1
Ce Ce2 1 0.00000000 0.14366300 0.50000000 1
Ce Ce3 1 0.85633700 0.85633700 0.85633700 1
Ce Ce4 1 0.50000000 0.00000000 0.14366300 1
Ce Ce5 1 0.64366300 0.50000000 0.00000000 1
Ce Ce6 1 0.50000000 0.00000000 0.64366300 1
Ce Ce7 1 0.00000000 0.64366300 0.50000000 1
Ge Ge8 1 0.12500000 0.87500000 0.25000000 1
Ge Ge9 1 0.37500000 0.62500000 0.75000000 1
Ge Ge10 1 0.87500000 0.25000000 0.12500000 1
Ge Ge11 1 0.62500000 0.75000000 0.37500000 1
Ge Ge12 1 0.25000000 0.12500000 0.87500000 1
Ge Ge13 1 0.75000000 0.37500000 0.62500000 1
|
# generated using pymatgen
data_Ce4Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98776800
_cell_length_b 8.98776800
_cell_length_c 8.98776800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Ge3
_chemical_formula_sum 'Ce16 Ge12'
_cell_volume 726.03166171
_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
Ce Ce0 1 0.17816850 0.17816850 0.17816850 1.0
Ce Ce1 1 0.82183150 0.32183150 0.17816850 1.0
Ce Ce2 1 0.17816850 0.82183150 0.32183150 1.0
Ce Ce3 1 0.42816850 0.42816850 0.42816850 1.0
Ce Ce4 1 0.32183150 0.17816850 0.82183150 1.0
Ce Ce5 1 0.07183150 0.57183150 0.92816850 1.0
Ce Ce6 1 0.57183150 0.92816850 0.07183150 1.0
Ce Ce7 1 0.92816850 0.07183150 0.57183150 1.0
Ce Ce8 1 0.67816850 0.67816850 0.67816850 1.0
Ce Ce9 1 0.32183150 0.82183150 0.67816850 1.0
Ce Ce10 1 0.67816850 0.32183150 0.82183150 1.0
Ce Ce11 1 0.92816850 0.92816850 0.92816850 1.0
Ce Ce12 1 0.82183150 0.67816850 0.32183150 1.0
Ce Ce13 1 0.57183150 0.07183150 0.42816850 1.0
Ce Ce14 1 0.07183150 0.42816850 0.57183150 1.0
Ce Ce15 1 0.42816850 0.57183150 0.07183150 1.0
Ge Ge16 1 0.75000000 0.37500000 0.50000000 1.0
Ge Ge17 1 0.25000000 0.12500000 0.50000000 1.0
Ge Ge18 1 0.37500000 0.50000000 0.75000000 1.0
Ge Ge19 1 0.12500000 0.50000000 0.25000000 1.0
Ge Ge20 1 0.50000000 0.75000000 0.37500000 1.0
Ge Ge21 1 0.50000000 0.25000000 0.12500000 1.0
Ge Ge22 1 0.25000000 0.87500000 0.00000000 1.0
Ge Ge23 1 0.75000000 0.62500000 0.00000000 1.0
Ge Ge24 1 0.87500000 0.00000000 0.25000000 1.0
Ge Ge25 1 0.62500000 0.00000000 0.75000000 1.0
Ge Ge26 1 0.00000000 0.25000000 0.87500000 1.0
Ge Ge27 1 0.00000000 0.75000000 0.62500000 1.0
|
[
[
4.723509238092388,
4.2326416942743296e-16,
-1.6700127070427082
],
[
5.503861381762336,
3.1776558496384344,
-2.7735972919559253
],
[
1.3074863021286964,
4.090678994291648,
0.9245324301594349
],
[
1.0542683169174958,
1.7236351174436314e-15,
-0.3727401381342046
],
[
3.142106762716142,
5.442288554623656,
-1.670012706794816
],
[
5.503861381762336,
3.1776558496384344,
1.1182204130440743
],
[
1.3074863021286962,
2.2646327049852233,
4.8163501351594356
],
[
3.1421067627161423,
0.9130231446532132,
2.221804998205183
],
[
3.2105858060280292,
3.972069812048043,
3.243181420330059
],
[
-1.3759653454405854,
5.560897736867261,
1.945908852715688
],
[
5.962516496909198,
0.7944139624096092,
3.243181419898681
],
[
3.2105858060280283,
2.383241887228827,
-0.6486362846699409
],
[
-1.0367797556420682e-15,
1.5888279248192185,
1.9459088524999992
],
[
-1.4808689654921308e-15,
4.766483774457653,
-1.9459088525
]
] |
[
[
7.338481842349783,
0,
-2.5945451378170072
],
[
-3.669240921174892,
6.355311699276869,
-2.5945451360914964
],
[
0,
0,
7.78363541
]
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.697003
| 0
| 0
| 220
| 220
|
[
"Ce",
"Ge"
] |
mp-551816
|
mp-551816
|
YBi2IO4
|
# generated using pymatgen
data_YBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95211000
_cell_length_b 3.95211000
_cell_length_c 9.68900400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBi2IO4
_chemical_formula_sum 'Y1 Bi2 I1 O4'
_cell_volume 151.33423405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.25752000 1
Bi Bi2 1 0.50000000 0.50000000 0.74248000 1
I I3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.14313200 1
O O5 1 0.50000000 0.00000000 0.85686800 1
O O6 1 0.00000000 0.50000000 0.14313200 1
O O7 1 0.00000000 0.50000000 0.85686800 1
|
# generated using pymatgen
data_YBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95211000
_cell_length_b 3.95211000
_cell_length_c 9.68900400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBi2IO4
_chemical_formula_sum 'Y1 Bi2 I1 O4'
_cell_volume 151.33423405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.25752000 1.0
Bi Bi2 1 0.50000000 0.50000000 0.74248000 1.0
I I3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.14313200 1.0
O O5 1 0.50000000 0.00000000 0.85686800 1.0
O O6 1 0.00000000 0.50000000 0.14313200 1.0
O O7 1 0.00000000 0.50000000 0.85686800 1.0
|
[
[
0,
0,
0
],
[
1.9760549999999997,
1.976055,
2.4951123100800006
],
[
1.9760549999999997,
1.976055,
7.193891689920001
],
[
0,
0,
4.844502
],
[
1.976055,
0,
1.3868065205280002
],
[
1.976055,
0,
8.302197479472
],
[
-1.2099847153445614e-16,
1.976055,
1.3868065205280002
],
[
-1.2099847153445614e-16,
1.976055,
8.302197479472
]
] |
[
[
3.95211,
0,
2.419969430689123e-16
],
[
-2.419969430689123e-16,
3.95211,
2.419969430689123e-16
],
[
0,
0,
9.689004
]
] |
[
39,
83,
83,
53,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.313853
| 1.4507
| 0
| 123
| 123
|
[
"Bi",
"I",
"O",
"Y"
] |
mp-865000
|
mp-865000
|
HfScIr2
|
# generated using pymatgen
data_HfScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61057804
_cell_length_b 4.61057804
_cell_length_c 4.61057804
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScIr2
_chemical_formula_sum 'Hf1 Sc1 Ir2'
_cell_volume 69.30285649
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HfScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52034199
_cell_length_b 6.52034199
_cell_length_c 6.52034199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScIr2
_chemical_formula_sum 'Hf4 Sc4 Ir8'
_cell_volume 277.21142526
_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
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.661918472513777,
1.8822606028802278,
4.61057804
],
[
0,
0,
0
],
[
3.9928777087706657,
2.8233909043203416,
6.91586706
],
[
1.3309592362568883,
0.941130301440113,
2.3052890199999996
]
] |
[
[
3.9928777087706657,
0,
2.3052890200000005
],
[
1.3309592362568885,
3.7645212057604556,
2.30528902
],
[
0,
0,
4.61057804
]
] |
[
72,
21,
77,
77
] |
[
1,
1,
1
] | -0.994419
| 0
| 0.008809
| 225
| 225
|
[
"Hf",
"Sc",
"Ir"
] |
mp-1079335
|
mp-1079335
|
Er(NiB)2
|
# generated using pymatgen
data_Er(NiB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93348803
_cell_length_b 4.93348803
_cell_length_c 6.88251306
_cell_angle_alpha 59.32189872
_cell_angle_beta 59.32189872
_cell_angle_gamma 63.79703983
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(NiB)2
_chemical_formula_sum 'Er2 Ni4 B4'
_cell_volume 120.13132816
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11839800 0.88160200 0.75000000 1
Er Er1 1 0.88160200 0.11839800 0.25000000 1
Ni Ni2 1 0.46628000 0.27753200 0.70019300 1
Ni Ni3 1 0.72246800 0.53372000 0.79980700 1
Ni Ni4 1 0.53372000 0.72246800 0.29980700 1
Ni Ni5 1 0.27753200 0.46628000 0.20019300 1
B B6 1 0.15609400 0.50383300 0.52239600 1
B B7 1 0.49616700 0.84390600 0.97760400 1
B B8 1 0.84390600 0.49616700 0.47760400 1
B B9 1 0.50383300 0.15609400 0.02239600 1
|
# generated using pymatgen
data_Er(NiB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37691801
_cell_length_b 5.21387200
_cell_length_c 6.88251306
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.93936008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(NiB)2
_chemical_formula_sum 'Er4 Ni8 B8'
_cell_volume 240.26265677
_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 0.88160200 0.25000000 1.0
Er Er1 1 0.50000000 0.61839800 0.75000000 1.0
Er Er2 1 0.50000000 0.38160200 0.25000000 1.0
Er Er3 1 0.00000000 0.11839800 0.75000000 1.0
Ni Ni4 1 0.37190600 0.90562600 0.29980700 1.0
Ni Ni5 1 0.62809400 0.90562600 0.20019300 1.0
Ni Ni6 1 0.12809400 0.59437400 0.70019300 1.0
Ni Ni7 1 0.87190600 0.59437400 0.79980700 1.0
Ni Ni8 1 0.87190600 0.40562600 0.29980700 1.0
Ni Ni9 1 0.12809400 0.40562600 0.20019300 1.0
Ni Ni10 1 0.62809400 0.09437400 0.70019300 1.0
Ni Ni11 1 0.37190600 0.09437400 0.79980700 1.0
B B12 1 0.82996350 0.67386950 0.47760400 1.0
B B13 1 0.67003650 0.17386950 0.02239600 1.0
B B14 1 0.67003650 0.82613050 0.52239600 1.0
B B15 1 0.82996350 0.32613050 0.97760400 1.0
B B16 1 0.32996350 0.17386950 0.47760400 1.0
B B17 1 0.17003650 0.67386950 0.02239600 1.0
B B18 1 0.17003650 0.32613050 0.52239600 1.0
B B19 1 0.32996350 0.82613050 0.97760400 1.0
|
[
[
-1.5934332682001713,
3.5599278123444478,
3.437151895762325
],
[
3.9159479922717204,
0.5394918228279592,
0.4177843478507395
],
[
3.06304796194067,
0.6824426849260556,
3.2901608703149403
],
[
0.943446348937132,
2.1410243899596693,
3.7633600265783786
],
[
-0.7405332378691205,
3.4169769502463505,
0.5647753732981252
],
[
1.3790683751344164,
1.9583952452127382,
0.09157621703468682
],
[
0.6981486130403758,
2.781415228268126,
1.8622676344967772
],
[
-0.42887241426993966,
1.9421861399752662,
5.236750275348842
],
[
1.6243661110311733,
1.3180044069042804,
1.9926686091162868
],
[
2.7513871383414883,
2.1572334951971404,
-1.381814031735777
]
] |
[
[
4.813733879405942,
0,
-1.0804028324716226
],
[
-2.491219155334393,
4.099419635172407,
-1.152341059327143
],
[
0,
0,
6.087680135411831
]
] |
[
68,
68,
28,
28,
28,
28,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.570813
| 0
| 0
| 15
| 15
|
[
"B",
"Er",
"Ni"
] |
mp-4941
|
mp-4941
|
Sr2SnO4
|
# generated using pymatgen
data_Sr2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92674954
_cell_length_b 6.92674954
_cell_length_c 5.91903600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.49971115
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SnO4
_chemical_formula_sum 'Sr4 Sn2 O8'
_cell_volume 215.95205222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14721600 0.85278400 0.48540400 1
Sr Sr1 1 0.85278400 0.14721600 0.51459600 1
Sr Sr2 1 0.35278400 0.64721600 0.98540400 1
Sr Sr3 1 0.64721600 0.35278400 0.01459600 1
Sn Sn4 1 0.50000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.33682100 0.66317900 0.55719700 1
O O7 1 0.66317900 0.33682100 0.44280300 1
O O8 1 0.16317900 0.83682100 0.05719700 1
O O9 1 0.83682100 0.16317900 0.94280300 1
O O10 1 0.22835200 0.27164800 0.25000000 1
O O11 1 0.27164800 0.22835200 0.75000000 1
O O12 1 0.72835200 0.77164800 0.25000000 1
O O13 1 0.77164800 0.72835200 0.75000000 1
|
# generated using pymatgen
data_Sr2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79993400
_cell_length_b 12.58094600
_cell_length_c 5.91903600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SnO4
_chemical_formula_sum 'Sr8 Sn4 O16'
_cell_volume 431.90410467
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.85278400 0.48540400 1.0
Sr Sr1 1 0.50000000 0.64721600 0.51459600 1.0
Sr Sr2 1 0.00000000 0.64721600 0.98540400 1.0
Sr Sr3 1 0.50000000 0.85278400 0.01459600 1.0
Sr Sr4 1 0.50000000 0.35278400 0.48540400 1.0
Sr Sr5 1 0.00000000 0.14721600 0.51459600 1.0
Sr Sr6 1 0.50000000 0.14721600 0.98540400 1.0
Sr Sr7 1 0.00000000 0.35278400 0.01459600 1.0
Sn Sn8 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn10 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.00000000 0.66317900 0.55719700 1.0
O O13 1 0.50000000 0.83682100 0.44280300 1.0
O O14 1 0.00000000 0.83682100 0.05719700 1.0
O O15 1 0.50000000 0.66317900 0.94280300 1.0
O O16 1 0.75000000 0.52164800 0.25000000 1.0
O O17 1 0.25000000 0.97835200 0.75000000 1.0
O O18 1 0.25000000 0.52164800 0.25000000 1.0
O O19 1 0.75000000 0.97835200 0.75000000 1.0
O O20 1 0.50000000 0.16317900 0.55719700 1.0
O O21 1 0.00000000 0.33682100 0.44280300 1.0
O O22 1 0.50000000 0.33682100 0.05719700 1.0
O O23 1 0.00000000 0.16317900 0.94280300 1.0
O O24 1 0.25000000 0.02164800 0.25000000 1.0
O O25 1 0.75000000 0.47835200 0.75000000 1.0
O O26 1 0.75000000 0.02164800 0.25000000 1.0
O O27 1 0.25000000 0.47835200 0.75000000 1.0
|
[
[
0.7754108671487419,
2.873123750544,
1.6819850445566702
],
[
4.4917534842039695,
3.045912249456,
2.816552371729807
],
[
1.858171308527616,
5.832641750543999,
4.030658433586568
],
[
3.4089930428250943,
0.086394249456,
0.4678789826999083
],
[
2.6335821756763553,
2.9595179999999996,
5.712643478143239
],
[
0,
0,
0
],
[
1.774091563986972,
3.2980691020920005,
3.848276577903368
],
[
3.493072787365739,
2.6209668979079996,
0.6502608383831094
],
[
0.8594906116893838,
0.33855110209199996,
1.8643669002398704
],
[
4.407673739663326,
5.580484897908,
2.6341705160466065
],
[
1.2027675139600942,
1.4797589999999998,
6.0723618970419295
],
[
1.4308146617162623,
4.439277000000001,
-0.3597184188986911
],
[
3.836349689636448,
1.479759,
4.858255835185168
],
[
4.064396837392616,
4.439277,
-1.5738244807554533
]
] |
[
[
5.267164351352708,
0,
-2.4282121237135237
],
[
2.2661435957421776e-15,
5.919036,
3.6243642457189764e-16
],
[
0,
0,
6.92674954
]
] |
[
38,
38,
38,
38,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.784019
| 2.7165
| 0.002095
| 64
| 64
|
[
"O",
"Sn",
"Sr"
] |
mp-1102923
|
mp-1102923
|
EuCdGe
|
# generated using pymatgen
data_EuCdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57988400
_cell_length_b 7.59749600
_cell_length_c 8.62032500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdGe
_chemical_formula_sum 'Eu4 Cd4 Ge4'
_cell_volume 299.94981478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.01896500 0.31092800 1
Eu Eu1 1 0.25000000 0.51896500 0.18907200 1
Eu Eu2 1 0.75000000 0.98103500 0.68907200 1
Eu Eu3 1 0.75000000 0.48103500 0.81092800 1
Cd Cd4 1 0.25000000 0.14916900 0.93107300 1
Cd Cd5 1 0.25000000 0.64916900 0.56892700 1
Cd Cd6 1 0.75000000 0.85083100 0.06892700 1
Cd Cd7 1 0.75000000 0.35083100 0.43107300 1
Ge Ge8 1 0.25000000 0.26250500 0.60764400 1
Ge Ge9 1 0.25000000 0.76250500 0.89235600 1
Ge Ge10 1 0.75000000 0.73749500 0.39235600 1
Ge Ge11 1 0.75000000 0.23749500 0.10764400 1
|
# generated using pymatgen
data_EuCdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57988400
_cell_length_b 7.59749600
_cell_length_c 8.62032500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdGe
_chemical_formula_sum 'Eu4 Cd4 Ge4'
_cell_volume 299.94981478
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.01896500 0.68907200 1.0
Eu Eu1 1 0.25000000 0.51896500 0.81092800 1.0
Eu Eu2 1 0.75000000 0.98103500 0.31092800 1.0
Eu Eu3 1 0.75000000 0.48103500 0.18907200 1.0
Cd Cd4 1 0.25000000 0.14916900 0.06892700 1.0
Cd Cd5 1 0.25000000 0.64916900 0.43107300 1.0
Cd Cd6 1 0.75000000 0.85083100 0.93107300 1.0
Cd Cd7 1 0.75000000 0.35083100 0.56892700 1.0
Ge Ge8 1 0.25000000 0.26250500 0.39235600 1.0
Ge Ge9 1 0.25000000 0.76250500 0.10764400 1.0
Ge Ge10 1 0.75000000 0.73749500 0.60764400 1.0
Ge Ge11 1 0.75000000 0.23749500 0.89235600 1.0
|
[
[
1.144971,
0.14408651164,
2.6803004115999998
],
[
1.1449709999999997,
3.9428345116399997,
1.6298620884000001
],
[
3.4349129999999994,
7.453409488359999,
5.9400245884
],
[
3.4349129999999994,
3.65466148836,
6.9904629116
],
[
1.144971,
1.133310880824,
8.026151858725
],
[
1.1449709999999997,
4.932058880824,
4.904335641275
],
[
3.4349129999999994,
6.464185119175999,
0.5941731412750005
],
[
3.434913,
2.665437119176,
3.715989358725
],
[
1.1449709999999997,
1.9943806874799999,
5.2380887643
],
[
1.1449709999999995,
5.793128687479999,
7.6923987357
],
[
3.4349129999999994,
5.60311531252,
3.3822362357
],
[
3.434913,
1.80436731252,
0.9279262643000002
]
] |
[
[
4.579884,
0,
2.804370140533088e-16
],
[
-4.652124578967409e-16,
7.597496,
4.652124578967409e-16
],
[
0,
0,
8.620325
]
] |
[
63,
63,
63,
63,
48,
48,
48,
48,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.508076
| 0
| 0
| 62
| 62
|
[
"Cd",
"Eu",
"Ge"
] |
mp-30611
|
mp-30611
|
ErSnPt2
|
# generated using pymatgen
data_ErSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55192502
_cell_length_b 4.55192502
_cell_length_c 9.05397800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnPt2
_chemical_formula_sum 'Er2 Sn2 Pt4'
_cell_volume 162.46514455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Er Er1 1 0.33333300 0.66666700 0.25000000 1
Sn Sn2 1 0.00000000 0.00000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
Pt Pt4 1 0.66666700 0.33333300 0.08993000 1
Pt Pt5 1 0.33333300 0.66666700 0.91007000 1
Pt Pt6 1 0.33333300 0.66666700 0.58993000 1
Pt Pt7 1 0.66666700 0.33333300 0.41007000 1
|
# generated using pymatgen
data_ErSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55192502
_cell_length_b 4.55192502
_cell_length_c 9.05397800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnPt2
_chemical_formula_sum 'Er2 Sn2 Pt4'
_cell_volume 162.46516873
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Er Er1 1 0.33333333 0.66666667 0.25000000 1.0
Sn Sn2 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt4 1 0.66666667 0.33333333 0.08993000 1.0
Pt Pt5 1 0.33333333 0.66666667 0.91007000 1.0
Pt Pt6 1 0.33333333 0.66666667 0.58993000 1.0
Pt Pt7 1 0.66666667 0.33333333 0.41007000 1.0
|
[
[
-3.1648476425803194e-16,
2.628055332257016,
2.2634945000000006
],
[
2.2759619991427362,
1.314027666128508,
6.7904835000000014
],
[
0,
0,
4.526989
],
[
0,
0,
0
],
[
-3.1648476425803194e-16,
2.628055332257016,
8.239753758460001
],
[
2.2759619991427362,
1.314027666128508,
0.8142242415400016
],
[
2.2759619991427362,
1.314027666128508,
3.712764758460002
],
[
-3.1648476425803194e-16,
2.628055332257016,
5.341213241540002
]
] |
[
[
4.5519239982854725,
0,
1.289455123571183e-15
],
[
-2.275961999142736,
3.9420829983855232,
2.787250202850876e-16
],
[
0,
0,
9.053978
]
] |
[
68,
68,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.009222
| 0
| 0
| 194
| 194
|
[
"Er",
"Sn",
"Pt"
] |
mp-1003484
|
mp-1003484
|
MgMn4O8
|
# generated using pymatgen
data_MgMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27966830
_cell_length_b 5.81958106
_cell_length_c 5.97625402
_cell_angle_alpha 62.40228677
_cell_angle_beta 89.56145398
_cell_angle_gamma 71.90099791
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn4O8
_chemical_formula_sum 'Mg1 Mn4 O8'
_cell_volume 152.64202791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000700 0.49997900 0.25001400 1
Mn Mn1 1 0.04194900 0.98424800 0.50720500 1
Mn Mn2 1 0.99781000 0.50152400 0.99627000 1
Mn Mn3 1 0.95798900 0.01583900 0.99279500 1
Mn Mn4 1 0.00217400 0.49844800 0.50370900 1
O O5 1 0.21895900 0.73091700 0.38489300 1
O O6 1 0.20442800 0.74355800 0.91499300 1
O O7 1 0.18076400 0.26660300 0.85711600 1
O O8 1 0.21574100 0.28083100 0.34699600 1
O O9 1 0.81925000 0.73340900 0.64288400 1
O O10 1 0.78426100 0.71916800 0.15300900 1
O O11 1 0.78106800 0.26905400 0.11509900 1
O O12 1 0.79561100 0.25640700 0.58501700 1
|
# generated using pymatgen
data_MgMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27966830
_cell_length_b 5.81958106
_cell_length_c 6.11223179
_cell_angle_alpha 60.05516864
_cell_angle_beta 73.24367895
_cell_angle_gamma 71.90099791
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn4O8
_chemical_formula_sum 'Mg1 Mn4 O8'
_cell_volume 152.64202819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Mn Mn1 1 0.95805800 0.25854000 0.25719100 1.0
Mn Mn2 1 0.00219700 0.25219900 0.74625600 1.0
Mn Mn3 1 0.04194200 0.74146000 0.74280900 1.0
Mn Mn4 1 0.99780300 0.74780100 0.25374400 1.0
O O5 1 0.78104800 0.63418300 0.13487900 1.0
O O6 1 0.79557900 0.09144200 0.66497900 1.0
O O7 1 0.81924300 0.62627400 0.60710200 1.0
O O8 1 0.78426600 0.12216600 0.09698200 1.0
O O9 1 0.18075700 0.37372600 0.39289800 1.0
O O10 1 0.21573400 0.87783400 0.90301800 1.0
O O11 1 0.21895200 0.36581700 0.86512100 1.0
O O12 1 0.20442100 0.90855800 0.33502100 1.0
|
[
[
3.5334200614890197,
2.4188165192020263,
2.8622876186912336
],
[
1.980643964110773,
4.761630631269625,
5.686396970229193
],
[
6.1643392144736895,
2.426290976173553,
7.346384833632895
],
[
5.086025481094527,
0.0766264880077781,
6.014609662643523
],
[
0.902367545681788,
2.4114097919376847,
4.354188118747471
],
[
2.462385178599446,
3.536056741914335,
4.279606395771018
],
[
2.4082621743847987,
3.597211829666487,
7.481111366822378
],
[
1.4308529132115722,
1.2897816517670098,
5.848404869674555
],
[
1.6409445595608358,
1.3586143856122441,
2.8395700553784375
],
[
5.636083725458541,
3.5481126297933288,
5.852402635676879
],
[
5.425905489686317,
3.479217004077137,
2.8849777785374116
],
[
4.604546813315202,
1.301639188360675,
1.4447892695829805
],
[
4.658722447727822,
1.2404550735911586,
4.219630200132832
]
] |
[
[
5.279513646552516,
0,
0.040410566571680705
],
[
1.7873276309949742,
4.837836227525608,
2.695982991235926
],
[
0,
0,
5.97625402
]
] |
[
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.070466
| 0
| 0.037405
| 2
| 2
|
[
"Mg",
"Mn",
"O"
] |
mp-39
|
mp-39
|
Tl
|
# generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43252633
_cell_length_b 3.43252633
_cell_length_c 3.43252633
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl
_chemical_formula_sum Tl1
_cell_volume 31.13291176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96354000
_cell_length_b 3.96354000
_cell_length_c 3.96354000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl
_chemical_formula_sum Tl2
_cell_volume 62.26582358
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
3.236216860020239,
0,
-1.1441754438406253
],
[
-1.6181084300101196,
2.8026460123117323,
-1.1441754430796875
],
[
0,
0,
3.43252633
]
] |
[
81
] |
[
1,
1,
1
] | 0.00099
| 0
| 0.00099
| 229
| 229
|
[
"Tl"
] |
mp-755430
|
mp-755430
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73155800
_cell_length_b 5.67537138
_cell_length_c 7.83299125
_cell_angle_alpha 86.21050918
_cell_angle_beta 88.69669061
_cell_angle_gamma 88.04059410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 209.71517644
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51386100 0.49784300 0.99363000 1
Co Co1 1 0.52541700 0.81431500 0.66042300 1
Co Co2 1 0.49434700 0.16543700 0.33453900 1
Co Co3 1 0.98675900 0.66638800 0.34281700 1
Co Co4 1 0.98030500 0.34119700 0.67595200 1
Co Co5 1 0.99672600 0.01541400 0.99426900 1
O O6 1 0.79809500 0.61244400 0.57984300 1
O O7 1 0.81150600 0.30690000 0.88136600 1
F F8 1 0.80514400 0.96649700 0.23284300 1
F F9 1 0.69631900 0.46406800 0.23447900 1
F F10 1 0.68917300 0.81286800 0.89794100 1
F F11 1 0.70520500 0.11354200 0.56201100 1
F F12 1 0.30733100 0.85831800 0.43606300 1
F F13 1 0.29618900 0.54906600 0.76636300 1
F F14 1 0.30548500 0.20438300 0.10167700 1
F F15 1 0.20613200 0.04672700 0.75209700 1
F F16 1 0.19433100 0.70378100 0.10343400 1
F F17 1 0.18767800 0.36080900 0.45024900 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73155800
_cell_length_b 5.67537138
_cell_length_c 7.83299125
_cell_angle_alpha 86.21050918
_cell_angle_beta 88.69669061
_cell_angle_gamma 88.04059410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 209.71517659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51386100 0.49784300 0.99363000 1.0
Co Co1 1 0.52541700 0.81431500 0.66042300 1.0
Co Co2 1 0.49434700 0.16543700 0.33453900 1.0
Co Co3 1 0.98675900 0.66638800 0.34281700 1.0
Co Co4 1 0.98030500 0.34119700 0.67595200 1.0
Co Co5 1 0.99672600 0.01541400 0.99426900 1.0
O O6 1 0.79809500 0.61244400 0.57984300 1.0
O O7 1 0.81150600 0.30690000 0.88136600 1.0
F F8 1 0.80514400 0.96649700 0.23284300 1.0
F F9 1 0.69631900 0.46406800 0.23447900 1.0
F F10 1 0.68917300 0.81286800 0.89794100 1.0
F F11 1 0.70520500 0.11354200 0.56201100 1.0
F F12 1 0.30733100 0.85831800 0.43606300 1.0
F F13 1 0.29618900 0.54906600 0.76636300 1.0
F F14 1 0.30548500 0.20438300 0.10167700 1.0
F F15 1 0.20613200 0.04672700 0.75209700 1.0
F F16 1 0.19433100 0.70378100 0.10343400 1.0
F F17 1 0.18767800 0.36080900 0.45024900 1.0
|
[
[
2.523116634298903,
2.8177523699386566,
8.02513272311875
],
[
2.636506673396543,
4.608959091775112,
5.535074439267205
],
[
2.3691257963183627,
0.9363604566611191,
2.7356963294306422
],
[
4.791358235814558,
3.771703863062615,
3.041432905006298
],
[
4.700484414427776,
1.9311482844309547,
5.528205876617439
],
[
4.717707126951265,
0.08724203218732503,
7.901149330097072
],
[
3.8889043667682763,
3.4663850500151865,
4.85751766253563
],
[
3.895644435283745,
1.737029951880761,
7.106181378464179
],
[
3.9879485296972055,
5.47029728707364,
2.273030157305935
],
[
3.379936426635339,
2.626588516485503,
2.0856769751732203
],
[
3.4108587235622467,
4.600769185159369,
7.412631463990004
],
[
3.3569246246154667,
0.6426388230578214,
4.520709669497997
],
[
1.6130525081261522,
4.858012623781007,
3.77069928040105
],
[
1.5029606105347144,
3.107670536198638,
6.24073976522511
],
[
1.482972504925445,
1.156791764924228,
0.9059733241658253
],
[
0.9837441156246204,
0.2644711585582676,
5.930879920099094
],
[
1.0498480305880387,
3.983345313015946,
1.0950928822031498
],
[
0.9547333317361104,
2.042150667670725,
3.6823302770994064
]
] |
[
[
4.730333932887621,
0,
0.10761965775790588
],
[
0.18556554819759885,
5.659921641840212,
0.3750903044255219
],
[
0,
0,
7.83299125
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.073838
| 0.102
| 0.065984
| 1
| 1
|
[
"Co",
"F",
"O"
] |
mp-556120
|
mp-556120
|
RbTl(SO4)2
|
# generated using pymatgen
data_RbTl(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26504997
_cell_length_b 9.26504997
_cell_length_c 9.26504993
_cell_angle_alpha 31.38542670
_cell_angle_beta 31.38542670
_cell_angle_gamma 31.38542281
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTl(SO4)2
_chemical_formula_sum 'Rb1 Tl1 S2 O8'
_cell_volume 191.47440288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.75919900 0.75919900 0.75919900 1
S S3 1 0.24080100 0.24080100 0.24080100 1
O O4 1 0.70380500 0.70380500 0.70380500 1
O O5 1 0.29619500 0.29619500 0.29619500 1
O O6 1 0.23389200 0.93279300 0.49848300 1
O O7 1 0.50151700 0.06720700 0.76610800 1
O O8 1 0.76610800 0.50151700 0.06720700 1
O O9 1 0.93279300 0.49848300 0.23389200 1
O O10 1 0.49848300 0.23389200 0.93279300 1
O O11 1 0.06720700 0.76610800 0.50151700 1
|
# generated using pymatgen
data_RbTl(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01198429
_cell_length_b 5.01198429
_cell_length_c 26.40474188
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTl(SO4)2
_chemical_formula_sum 'Rb3 Tl3 S6 O24'
_cell_volume 574.42318526
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl4 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.00000000 0.00000000 0.75919900 1.0
S S7 1 0.33333333 0.66666667 0.90746767 1.0
S S8 1 0.66666667 0.33333333 0.09253233 1.0
S S9 1 0.00000000 0.00000000 0.24080100 1.0
S S10 1 0.33333333 0.66666667 0.42586567 1.0
S S11 1 0.66666667 0.33333333 0.57413433 1.0
O O12 1 0.00000000 0.00000000 0.70380500 1.0
O O13 1 0.33333333 0.66666667 0.96286167 1.0
O O14 1 0.34550267 0.38990633 0.88838933 1.0
O O15 1 0.72323967 0.01216933 0.77827733 1.0
O O16 1 0.98783067 0.71107033 0.77827733 1.0
O O17 1 0.04440367 0.65449733 0.88838933 1.0
O O18 1 0.61009367 0.95559633 0.88838933 1.0
O O19 1 0.28892967 0.27676033 0.77827733 1.0
O O20 1 0.66666667 0.33333333 0.03713833 1.0
O O21 1 0.00000000 0.00000000 0.29619500 1.0
O O22 1 0.01216933 0.72323967 0.22172267 1.0
O O23 1 0.38990633 0.34550267 0.11161067 1.0
O O24 1 0.65449733 0.04440367 0.11161067 1.0
O O25 1 0.71107033 0.98783067 0.22172267 1.0
O O26 1 0.27676033 0.28892967 0.22172267 1.0
O O27 1 0.95559633 0.61009367 0.11161067 1.0
O O28 1 0.33333333 0.66666667 0.37047167 1.0
O O29 1 0.66666667 0.33333333 0.62952833 1.0
O O30 1 0.67883600 0.05657300 0.55505600 1.0
O O31 1 0.05657300 0.67883600 0.44494400 1.0
O O32 1 0.32116400 0.37773700 0.44494400 1.0
O O33 1 0.37773700 0.32116400 0.55505600 1.0
O O34 1 0.94342700 0.62226300 0.55505600 1.0
O O35 1 0.62226300 0.94342700 0.44494400 1.0
|
[
[
0,
0,
0
],
[
3.5236605922480644,
2.1415117707674707,
5.988156558849402
],
[
5.350319195948276,
3.2516671897097855,
8.751488165419538
],
[
1.697001988547852,
1.0313563518251552,
3.2248249522792705
],
[
4.959939886254297,
3.014413383649999,
10.140984979867406
],
[
2.0873812982418305,
1.2686101578849416,
1.8353281378313984
],
[
5.020627243268404,
1.0017649421766905,
4.6838302442319515
],
[
1.4387323807794592,
2.1480091174799787,
6.933794954418649
],
[
4.122312938933209,
3.2812585993582513,
7.881247230991588
],
[
4.478072871944212,
3.995174378379002,
5.042518163280159
],
[
2.236273606932433,
2.1350144240549622,
4.095065886707218
],
[
3.845944511630668,
0.28784916315593884,
7.292482873466854
]
] |
[
[
4.825168653048481,
0,
1.3556315938494017
],
[
2.2221525314476476,
4.2830235415349405,
1.3556315938494017
],
[
0,
0,
9.26504993
]
] |
[
37,
81,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.922524
| 1.9891
| 0
| 155
| 155
|
[
"O",
"Rb",
"S",
"Tl"
] |
mp-849495
|
mp-849495
|
Li4Mn2Cu3O10
|
# generated using pymatgen
data_Li4Mn2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04322000
_cell_length_b 5.38735036
_cell_length_c 7.60300376
_cell_angle_alpha 104.48031718
_cell_angle_beta 102.75673425
_cell_angle_gamma 105.40018923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn2Cu3O10
_chemical_formula_sum 'Li4 Mn2 Cu3 O10'
_cell_volume 183.47272910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22272200 0.89992800 0.39655500 1
Li Li1 1 0.39583200 0.29294800 0.77648000 1
Li Li2 1 0.60416800 0.70705200 0.22352000 1
Li Li3 1 0.77727800 0.10007200 0.60344500 1
Mn Mn4 1 0.09649200 0.67558300 0.69075200 1
Mn Mn5 1 0.90350800 0.32441700 0.30924800 1
Cu Cu6 1 0.00000000 0.50000000 0.00000000 1
Cu Cu7 1 0.69432000 0.88296800 0.89629600 1
Cu Cu8 1 0.30568000 0.11703200 0.10370400 1
O O9 1 0.05370800 0.02565100 0.84145300 1
O O10 1 0.34074400 0.66327100 0.92439600 1
O O11 1 0.11608500 0.33072600 0.54824200 1
O O12 1 0.44722100 0.90574400 0.67769600 1
O O13 1 0.21472900 0.52121300 0.23622200 1
O O14 1 0.78527100 0.47878700 0.76377800 1
O O15 1 0.55277900 0.09425600 0.32230400 1
O O16 1 0.88391500 0.66927400 0.45175800 1
O O17 1 0.65925600 0.33672900 0.07560400 1
O O18 1 0.94629200 0.97434900 0.15854700 1
|
# generated using pymatgen
data_Li4Mn2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04322000
_cell_length_b 5.38735036
_cell_length_c 7.60300376
_cell_angle_alpha 104.48031718
_cell_angle_beta 102.75673425
_cell_angle_gamma 105.40018923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn2Cu3O10
_chemical_formula_sum 'Li4 Mn2 Cu3 O10'
_cell_volume 183.47272899
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22272200 0.89992800 0.39655500 1.0
Li Li1 1 0.39583200 0.29294800 0.77648000 1.0
Li Li2 1 0.60416800 0.70705200 0.22352000 1.0
Li Li3 1 0.77727800 0.10007200 0.60344500 1.0
Mn Mn4 1 0.09649200 0.67558300 0.69075200 1.0
Mn Mn5 1 0.90350800 0.32441700 0.30924800 1.0
Cu Cu6 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.69432000 0.88296800 0.89629600 1.0
Cu Cu8 1 0.30568000 0.11703200 0.10370400 1.0
O O9 1 0.05370800 0.02565100 0.84145300 1.0
O O10 1 0.34074400 0.66327100 0.92439600 1.0
O O11 1 0.11608500 0.33072600 0.54824200 1.0
O O12 1 0.44722100 0.90574400 0.67769600 1.0
O O13 1 0.21472900 0.52121300 0.23622200 1.0
O O14 1 0.78527100 0.47878700 0.76377800 1.0
O O15 1 0.55277900 0.09425600 0.32230400 1.0
O O16 1 0.88391500 0.66927400 0.45175800 1.0
O O17 1 0.65925600 0.33672900 0.07560400 1.0
O O18 1 0.94629200 0.97434900 0.15854700 1.0
|
[
[
-0.49902790425550125,
4.41510107932102,
1.5546984076557568
],
[
1.4279324959635915,
1.4372205676286705,
5.068152132920655
],
[
1.7189514549734943,
3.4688397831116333,
0.07415481986645896
],
[
3.6459118551925873,
0.49095927141928364,
3.587608545131358
],
[
-0.7224138953505858,
3.3144509699341866,
4.234263088440131
],
[
3.8692978462876715,
1.5916093808061171,
0.9080438643469845
],
[
-0.8859255467140803,
2.4530301753701518,
-0.6735464792802891
],
[
1.8506882997416019,
4.331894295772464,
4.851904458442373
],
[
1.296195651195484,
0.5741660549678392,
0.29040249434474125
],
[
0.2187256693652429,
0.12584535405683953,
6.303206605879825
],
[
0.5008120073680018,
3.2540475548958723,
5.755244740206345
],
[
-0.01500586709998224,
1.6225617155589378,
3.5934946188062113
],
[
0.5949181085100739,
4.4436347263209255,
3.434376844680334
],
[
0.13268323338253316,
2.5571024335904062,
0.854751351167224
],
[
3.014200717554553,
2.3489579171498978,
4.28755560161989
],
[
2.5519658424270117,
0.46242562441937807,
1.7079301081067804
],
[
3.1618898180370683,
3.283498635181366,
1.5488123339809035
],
[
2.646071943569084,
1.6520127958444317,
-0.6129377874192302
],
[
2.928158281571843,
4.780214996683464,
-1.1608996530927098
]
] |
[
[
4.9187350443652464,
0,
-1.113603848652307
],
[
-1.7718510934281606,
4.9060603507403036,
-1.3470929585605782
],
[
0,
0,
7.60300376
]
] |
[
3,
3,
3,
3,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.622026
| 0
| 0.074178
| 2
| 2
|
[
"Cu",
"Li",
"Mn",
"O"
] |
mp-556231
|
mp-556231
|
In2GaBiS6
|
# generated using pymatgen
data_In2GaBiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84281200
_cell_length_b 11.38224500
_cell_length_c 12.46611366
_cell_angle_alpha 63.25559628
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2GaBiS6
_chemical_formula_sum 'In4 Ga2 Bi2 S12'
_cell_volume 486.93472506
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25773900 0.77629400 1
In In1 1 0.75000000 0.74226100 0.22370600 1
In In2 1 0.75000000 0.94889400 0.64314200 1
In In3 1 0.25000000 0.05110600 0.35685800 1
Ga Ga4 1 0.25000000 0.83156200 0.90632200 1
Ga Ga5 1 0.75000000 0.16843800 0.09367800 1
Bi Bi6 1 0.75000000 0.58990500 0.61241700 1
Bi Bi7 1 0.25000000 0.41009500 0.38758300 1
S S8 1 0.75000000 0.96187700 0.26447300 1
S S9 1 0.25000000 0.84463100 0.56765600 1
S S10 1 0.75000000 0.35879200 0.60330700 1
S S11 1 0.25000000 0.26164600 0.13150100 1
S S12 1 0.75000000 0.73835400 0.86849900 1
S S13 1 0.25000000 0.03812300 0.73552700 1
S S14 1 0.25000000 0.64120800 0.39669300 1
S S15 1 0.75000000 0.14293800 0.92294700 1
S S16 1 0.25000000 0.85706200 0.07705300 1
S S17 1 0.75000000 0.15536900 0.43234400 1
S S18 1 0.25000000 0.48660600 0.77859000 1
S S19 1 0.75000000 0.51339400 0.22141000 1
|
# generated using pymatgen
data_In2GaBiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.38224500
_cell_length_b 3.84281200
_cell_length_c 12.46611366
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.74440372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2GaBiS6
_chemical_formula_sum 'In4 Ga2 Bi2 S12'
_cell_volume 486.93472486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74226100 0.75000000 0.77629400 1.0
In In1 1 0.25773900 0.25000000 0.22370600 1.0
In In2 1 0.05110600 0.25000000 0.64314200 1.0
In In3 1 0.94889400 0.75000000 0.35685800 1.0
Ga Ga4 1 0.16843800 0.75000000 0.90632200 1.0
Ga Ga5 1 0.83156200 0.25000000 0.09367800 1.0
Bi Bi6 1 0.41009500 0.25000000 0.61241700 1.0
Bi Bi7 1 0.58990500 0.75000000 0.38758300 1.0
S S8 1 0.03812300 0.25000000 0.26447300 1.0
S S9 1 0.15536900 0.75000000 0.56765600 1.0
S S10 1 0.64120800 0.25000000 0.60330700 1.0
S S11 1 0.73835400 0.75000000 0.13150100 1.0
S S12 1 0.26164600 0.25000000 0.86849900 1.0
S S13 1 0.96187700 0.75000000 0.73552700 1.0
S S14 1 0.35879200 0.75000000 0.39669300 1.0
S S15 1 0.85706200 0.25000000 0.92294700 1.0
S S16 1 0.14293800 0.75000000 0.07705300 1.0
S S17 1 0.84463100 0.25000000 0.43234400 1.0
S S18 1 0.51339400 0.75000000 0.77859000 1.0
S S19 1 0.48660600 0.25000000 0.22141000 1.0
|
[
[
2.8821089999999994,
7.544790212923953,
5.875406006810567
],
[
0.9607029999999999,
2.6198152465087174,
1.4685697114607505
],
[
0.960703,
0.5194723266097658,
7.755709289869734
],
[
2.8821089999999994,
9.645133132822904,
-0.41173357159841645
],
[
2.882109,
1.712105814375921,
10.435550393929622
],
[
0.9607029999999994,
8.45249964505675,
-3.0915746756583076
],
[
0.9607029999999998,
4.168453875886041,
5.533896770102995
],
[
2.8821089999999994,
5.996151583546629,
1.8100789481683222
],
[
0.960703,
0.38750525392995183,
3.1016792132486573
],
[
2.882109,
1.5792645856265954,
6.280642765912516
],
[
0.9607029999999995,
6.517626337431903,
4.236537808533656
],
[
2.8821089999999994,
7.50507709939395,
-2.1426446254234803
],
[
0.9607029999999999,
2.659528360038722,
9.486620343694797
],
[
2.8821089999999994,
9.777100205502718,
4.24229650502266
],
[
2.8821089999999994,
3.6469791220007663,
3.1074379097376625
],
[
0.9607029999999994,
8.711697084272283,
7.115572415542151
],
[
2.882109,
1.452908375160387,
0.22840330272916604
],
[
0.9607029999999994,
8.585340873806075,
1.0633329523588015
],
[
2.8821089999999994,
5.218447455239976,
7.076316548083546
],
[
0.9607029999999996,
4.946158004192695,
0.2676591701877726
]
] |
[
[
3.842812,
0,
2.3530437077625195e-16
],
[
-6.224025770244965e-16,
10.16460545943267,
-5.122137941728683
],
[
0,
0,
12.46611366
]
] |
[
49,
49,
49,
49,
31,
31,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.829895
| 1.8707
| 0.001302
| 11
| 11
|
[
"Bi",
"Ga",
"In",
"S"
] |
mp-1219937
|
mp-1219937
|
Pr2Al7Cu
|
# generated using pymatgen
data_Pr2Al7Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27454500
_cell_length_b 4.27454500
_cell_length_c 11.01248900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al7Cu
_chemical_formula_sum 'Pr2 Al7 Cu1'
_cell_volume 201.21728023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99794100 1
Pr Pr1 1 0.50000000 0.50000000 0.49752400 1
Al Al2 1 0.00000000 0.50000000 0.23796600 1
Al Al3 1 0.50000000 0.00000000 0.75423800 1
Al Al4 1 0.50000000 0.00000000 0.23796600 1
Al Al5 1 0.00000000 0.50000000 0.75423800 1
Al Al6 1 0.00000000 0.00000000 0.61402600 1
Al Al7 1 0.00000000 0.00000000 0.38349800 1
Al Al8 1 0.50000000 0.50000000 0.90201700 1
Cu Cu9 1 0.50000000 0.50000000 0.12058600 1
|
# generated using pymatgen
data_Pr2Al7Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27454500
_cell_length_b 4.27454500
_cell_length_c 11.01248900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al7Cu
_chemical_formula_sum 'Pr2 Al7 Cu1'
_cell_volume 201.21728023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99794100 1.0
Pr Pr1 1 0.50000000 0.50000000 0.49752400 1.0
Al Al2 1 0.00000000 0.50000000 0.23796600 1.0
Al Al3 1 0.50000000 0.00000000 0.75423800 1.0
Al Al4 1 0.50000000 0.00000000 0.23796600 1.0
Al Al5 1 0.00000000 0.50000000 0.75423800 1.0
Al Al6 1 0.00000000 0.00000000 0.61402600 1.0
Al Al7 1 0.00000000 0.00000000 0.38349800 1.0
Al Al8 1 0.50000000 0.50000000 0.90201700 1.0
Cu Cu9 1 0.50000000 0.50000000 0.12058600 1.0
|
[
[
0,
0,
10.989814285149
],
[
2.1372725,
2.1372725,
5.478977577236001
],
[
-1.3087019630153306e-16,
2.1372725,
2.620597957374
],
[
2.1372725,
0,
8.306037678382
],
[
2.1372725,
0,
2.620597957374
],
[
-1.3087019630153306e-16,
2.1372725,
8.306037678382
],
[
0,
0,
6.761954570714
],
[
0,
0,
4.223267506522
],
[
2.1372725,
2.1372725,
9.933452290313
],
[
2.1372725,
2.1372725,
1.3279519985540003
]
] |
[
[
4.274545,
0,
2.617403926030661e-16
],
[
-2.617403926030661e-16,
4.274545,
2.617403926030661e-16
],
[
0,
0,
11.012489
]
] |
[
59,
59,
13,
13,
13,
13,
13,
13,
13,
29
] |
[
1,
1,
1
] | -0.393002
| 0
| 0.018431
| 99
| 99
|
[
"Al",
"Cu",
"Pr"
] |
mp-1184420
|
mp-1184420
|
Eu5Mg
|
# generated using pymatgen
data_Eu5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82864705
_cell_length_b 9.82864705
_cell_length_c 6.16969200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 156.48498198
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5Mg
_chemical_formula_sum 'Eu5 Mg1'
_cell_volume 237.80027541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.99660200 0.00339800 0.00000000 1
Eu Eu1 1 0.32497500 0.67502500 0.00000000 1
Eu Eu2 1 0.66492200 0.33507800 0.00000000 1
Eu Eu3 1 0.43940300 0.56059700 0.50000000 1
Eu Eu4 1 0.12527700 0.87472300 0.50000000 1
Mg Mg5 1 0.78215700 0.21784300 0.50000000 1
|
# generated using pymatgen
data_Eu5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00556800
_cell_length_b 19.24486000
_cell_length_c 6.16969200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu5Mg
_chemical_formula_sum 'Eu10 Mg2'
_cell_volume 475.60055079
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50339800 0.00000000 1.0
Eu Eu1 1 0.00000000 0.67502500 0.00000000 1.0
Eu Eu2 1 0.50000000 0.83507800 0.00000000 1.0
Eu Eu3 1 0.00000000 0.56059700 0.50000000 1.0
Eu Eu4 1 0.00000000 0.87472300 0.50000000 1.0
Eu Eu5 1 0.00000000 0.00339800 0.00000000 1.0
Eu Eu6 1 0.50000000 0.17502500 0.00000000 1.0
Eu Eu7 1 0.00000000 0.33507800 0.00000000 1.0
Eu Eu8 1 0.50000000 0.06059700 0.50000000 1.0
Eu Eu9 1 0.50000000 0.37472300 0.50000000 1.0
Mg Mg10 1 0.50000000 0.71784300 0.50000000 1.0
Mg Mg11 1 0.00000000 0.21784300 0.50000000 1.0
|
[
[
3.908200932095259,
7.073838841255448e-32,
8.948410230499825
],
[
1.2743980023195385,
7.073838841255448e-32,
6.1228797350702
],
[
2.607509096079122,
6.169692,
2.6992010589386792
],
[
1.723130411303061,
3.0848459999999998,
8.278826753531966
],
[
0.4912770475777677,
3.0848459999999998,
2.360353887438694
],
[
3.067249229326081,
3.0848459999999998,
4.908034986905306
]
] |
[
[
3.921526278389226,
0,
-0.8162148321480144
],
[
9.921621446728747e-16,
6.169692,
3.7778467797625164e-16
],
[
0,
0,
9.82864705
]
] |
[
63,
63,
63,
63,
63,
12
] |
[
1,
1,
1
] | 0.035207
| 0
| 0.060986
| 38
| 38
|
[
"Eu",
"Mg"
] |
mp-1214809
|
mp-1214809
|
Al6GeW
|
# generated using pymatgen
data_Al6GeW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03502900
_cell_length_b 5.03502900
_cell_length_c 5.03502900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al6GeW
_chemical_formula_sum 'Al6 Ge1 W1'
_cell_volume 127.64562344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.24545700 0.00000000 0.50000000 1
Al Al1 1 0.75454300 0.00000000 0.50000000 1
Al Al2 1 0.50000000 0.24545700 0.00000000 1
Al Al3 1 0.50000000 0.75454300 0.00000000 1
Al Al4 1 0.00000000 0.50000000 0.24545700 1
Al Al5 1 0.00000000 0.50000000 0.75454300 1
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1
W W7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Al6GeW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03502900
_cell_length_b 5.03502900
_cell_length_c 5.03502900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al6GeW
_chemical_formula_sum 'Al6 Ge1 W1'
_cell_volume 127.64562344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.24545700 0.00000000 0.50000000 1.0
Al Al1 1 0.75454300 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.24545700 0.00000000 1.0
Al Al3 1 0.50000000 0.75454300 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.24545700 1.0
Al Al5 1 0.00000000 0.50000000 0.75454300 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
W W7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.235883113253,
0,
2.5175145
],
[
3.7991458867469996,
0,
2.5175145000000003
],
[
2.5175145,
1.235883113253,
2.298293186498801e-16
],
[
2.5175144999999994,
3.7991458867469996,
3.8678389619652976e-16
],
[
-1.5415330371160246e-16,
2.5175145,
1.2358831132530002
],
[
-1.5415330371160246e-16,
2.5175145,
3.7991458867469996
],
[
2.5175145,
2.5175145,
2.5175145000000003
],
[
0,
0,
0
]
] |
[
[
5.035029,
0,
3.0830660742320493e-16
],
[
-3.0830660742320493e-16,
5.035029,
3.0830660742320493e-16
],
[
0,
0,
5.035029
]
] |
[
13,
13,
13,
13,
13,
13,
32,
74
] |
[
1,
1,
1
] | -0.102558
| 0
| 0.019586
| 200
| 200
|
[
"Al",
"Ge",
"W"
] |
mp-41
|
mp-41
|
Zr
|
# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10320631
_cell_length_b 3.10320631
_cell_length_c 3.10320631
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr
_chemical_formula_sum Zr1
_cell_volume 23.00435492
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
|
# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58327400
_cell_length_b 3.58327400
_cell_length_c 3.58327400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr
_chemical_formula_sum Zr2
_cell_volume 46.00870973
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
2.9257309675300265,
0,
-1.034402103791955
],
[
-1.4628654837650135,
2.533757341958133,
-1.0344021031040225
],
[
0,
0,
3.10320631
]
] |
[
40
] |
[
1,
1,
1
] | 0.074562
| 0
| 0.074562
| 229
| 229
|
[
"Zr"
] |
mp-5615
|
mp-5615
|
CaAgAs
|
# generated using pymatgen
data_CaAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26632745
_cell_length_b 7.26632745
_cell_length_c 4.31269500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999495
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgAs
_chemical_formula_sum 'Ca3 Ag3 As3'
_cell_volume 197.20109795
_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
Ca Ca0 1 0.00000000 0.58744600 0.50000000 1
Ca Ca1 1 0.41255400 0.41255400 0.50000000 1
Ca Ca2 1 0.58744600 0.00000000 0.50000000 1
Ag Ag3 1 0.00000000 0.25066700 0.00000000 1
Ag Ag4 1 0.74933300 0.74933300 0.00000000 1
Ag Ag5 1 0.25066700 0.00000000 0.00000000 1
As As6 1 0.00000000 0.00000000 0.50000000 1
As As7 1 0.33333300 0.66666700 0.00000000 1
As As8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_CaAgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26632745
_cell_length_b 7.26632745
_cell_length_c 4.31269500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgAs
_chemical_formula_sum 'Ca3 Ag3 As3'
_cell_volume 197.20108816
_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
Ca Ca0 1 0.00000000 0.58744600 0.50000000 1.0
Ca Ca1 1 0.41255400 0.41255400 0.50000000 1.0
Ca Ca2 1 0.58744600 0.00000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.25066700 0.00000000 1.0
Ag Ag4 1 0.74933300 0.74933300 0.00000000 1.0
Ag Ag5 1 0.25066700 0.00000000 0.00000000 1.0
As As6 1 0.00000000 0.00000000 0.50000000 1.0
As As7 1 0.33333333 0.66666667 0.00000000 1.0
As As8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.1563474999999994,
1.8394006610475863e-16,
4.2685749951927
],
[
2.156347500000001,
3.69669457191014,
-2.1342878234197737
],
[
2.1563475000000003,
2.5961299122299173,
1.498875998583033
],
[
4.312695000000002,
6.292824484140057,
-1.8117357767348923
],
[
6.039197416690433e-16,
1.5774034349659356,
6.355613059514468
],
[
1.8053313431129318e-15,
4.715421049174122,
2.722449057932342
],
[
2.1563475,
0,
1.3203820318621985e-16
],
[
4.3126950000000015,
4.1952163227600385,
-3.697626946716738e-7
],
[
4.312695000000001,
2.09760816138002,
3.6331635401186553
]
] |
[
[
4.312695,
0,
2.640764063724397e-16
],
[
2.409251084781975e-15,
6.292824484140057,
-3.6331642796440424
],
[
0,
0,
7.266327450000001
]
] |
[
20,
20,
20,
47,
47,
47,
33,
33,
33
] |
[
1,
1,
1
] | -0.789099
| 0.1257
| 0
| 189
| 189
|
[
"Ca",
"Ag",
"As"
] |
mp-19939
|
mp-19939
|
La(CoGe)2
|
# generated using pymatgen
data_La(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88793195
_cell_length_b 5.88793195
_cell_length_c 5.88793195
_cell_angle_alpha 139.13683843
_cell_angle_beta 139.13683843
_cell_angle_gamma 59.16626239
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(CoGe)2
_chemical_formula_sum 'La1 Co2 Ge2'
_cell_volume 86.52853855
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.63684200 0.63684200 0.00000000 1
Ge Ge4 1 0.36315800 0.36315800 0.00000000 1
|
# generated using pymatgen
data_La(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11082000
_cell_length_b 4.11082000
_cell_length_c 10.24076601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(CoGe)2
_chemical_formula_sum 'La2 Co4 Ge4'
_cell_volume 173.05707741
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.86315800 1.0
Ge Ge7 1 0.00000000 0.00000000 0.63684200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.36315800 1.0
Ge Ge9 1 0.50000000 0.50000000 0.13684200 1.0
|
[
[
0,
0,
0
],
[
2.7555085375806185,
0.9537333346953959,
1.508925519554587
],
[
0.562111298010296,
2.8612000040861885,
1.5089255196747033
],
[
2.1127996513373892,
2.429509777336342,
-0.21635529957324026
],
[
1.204820184253525,
1.3854235614452426,
3.2342063388025304
]
] |
[
[
3.85220715736578,
0,
-1.435040455505471
],
[
-0.534587321774865,
3.8149333387815845,
-1.4350404552652385
],
[
0,
0,
5.88793195
]
] |
[
57,
27,
27,
32,
32
] |
[
1,
1,
1
] | -0.591126
| 0
| 0
| 139
| 139
|
[
"Co",
"Ge",
"La"
] |
mp-1223066
|
mp-1223066
|
La4Mn3Sb8
|
# generated using pymatgen
data_La4Mn3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57663064
_cell_length_b 11.57663064
_cell_length_c 11.57663064
_cell_angle_alpha 148.58706913
_cell_angle_beta 148.58706913
_cell_angle_gamma 45.01947589
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Mn3Sb8
_chemical_formula_sum 'La4 Mn3 Sb8'
_cell_volume 420.14279918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62064400 0.11941500 0.00000000 1
La La1 1 0.11941500 0.62064400 0.00000000 1
La La2 1 0.88058500 0.88058500 0.50122900 1
La La3 1 0.37935600 0.37935600 0.49877100 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1
Sb Sb7 1 0.25006200 0.25006200 0.00000000 1
Sb Sb8 1 0.74993800 0.74993800 0.00000000 1
Sb Sb9 1 0.25000000 0.75000000 0.50000000 1
Sb Sb10 1 0.75000000 0.25000000 0.50000000 1
Sb Sb11 1 0.32585600 0.82215000 0.00000000 1
Sb Sb12 1 0.82215000 0.32585600 0.00000000 1
Sb Sb13 1 0.17785000 0.17785000 0.50370600 1
Sb Sb14 1 0.67414400 0.67414400 0.49629400 1
|
# generated using pymatgen
data_La4Mn3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26779800
_cell_length_b 6.26779800
_cell_length_c 21.38931800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Mn3Sb8
_chemical_formula_sum 'La8 Mn6 Sb16'
_cell_volume 840.28559824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25061450 0.25061450 0.62997050 1.0
La La1 1 0.74938550 0.74938550 0.62997050 1.0
La La2 1 0.24938550 0.75061450 0.87002950 1.0
La La3 1 0.75061450 0.24938550 0.87002950 1.0
La La4 1 0.75061450 0.75061450 0.12997050 1.0
La La5 1 0.24938550 0.24938550 0.12997050 1.0
La La6 1 0.74938550 0.25061450 0.37002950 1.0
La La7 1 0.25061450 0.74938550 0.37002950 1.0
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn12 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.00000000 0.00000000 0.74993800 1.0
Sb Sb15 1 0.50000000 0.50000000 0.75006200 1.0
Sb Sb16 1 0.50000000 0.00000000 0.75000000 1.0
Sb Sb17 1 0.00000000 0.50000000 0.75000000 1.0
Sb Sb18 1 0.25185300 0.25185300 0.92599700 1.0
Sb Sb19 1 0.74814700 0.74814700 0.92599700 1.0
Sb Sb20 1 0.24814700 0.75185300 0.57400300 1.0
Sb Sb21 1 0.75185300 0.24814700 0.57400300 1.0
Sb Sb22 1 0.50000000 0.50000000 0.24993800 1.0
Sb Sb23 1 0.00000000 0.00000000 0.25006200 1.0
Sb Sb24 1 0.00000000 0.50000000 0.25000000 1.0
Sb Sb25 1 0.50000000 0.00000000 0.25000000 1.0
Sb Sb26 1 0.75185300 0.75185300 0.42599700 1.0
Sb Sb27 1 0.24814700 0.24814700 0.42599700 1.0
Sb Sb28 1 0.74814700 0.25185300 0.07400300 1.0
Sb Sb29 1 0.25185300 0.74814700 0.07400300 1.0
|
[
[
3.448685661991561,
3.733093324114498,
6.461234512387749
],
[
0.6635443157860581,
0.7182657679750917,
8.162154936864905
],
[
5.1322373332208935,
2.28177723632675,
0.8714362887341286
],
[
1.8687817077354514,
5.296604792466156,
0.8714362882702967
],
[
0,
0,
0
],
[
3.0168829874622904,
8.79403770923918e-20,
-0.8483749064865175
],
[
-0.23857073277879945,
3.007435280220624,
-0.8483749069492125
],
[
1.3895006380613262,
1.5040905620850598,
4.941165518504628
],
[
4.167123871305655,
4.510779998356189,
3.241965494623913
],
[
1.150585394562946,
4.511152920330936,
4.091565506332922
],
[
4.406039114804037,
1.5037176401103125,
4.091565506795617
],
[
1.8106594361242871,
1.959981661343144,
0.6076185800900142
],
[
4.568378840376066,
4.945125831266773,
-1.0765549237285306
],
[
0.7514432224834748,
4.054888899098105,
8.417599184718165
],
[
3.9827675197501375,
1.069744729174476,
8.41759918517743
]
] |
[
[
6.033765974924581,
0,
-1.696749812973035
],
[
-0.4771414655575989,
6.014870560441248,
-1.6967498138984252
],
[
0,
0,
11.57663064
]
] |
[
57,
57,
57,
57,
25,
25,
25,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.748034
| 0
| 0.055243
| 121
| 121
|
[
"La",
"Mn",
"Sb"
] |
mp-1215939
|
mp-1215939
|
YCuSi2Ni
|
# generated using pymatgen
data_YCuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65514348
_cell_length_b 5.65514348
_cell_length_c 5.65514348
_cell_angle_alpha 138.77993226
_cell_angle_beta 138.77993226
_cell_angle_gamma 59.71057126
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSi2Ni
_chemical_formula_sum 'Y1 Cu1 Si2 Ni1'
_cell_volume 77.74134249
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.62207800 0.62207800 0.00000000 1
Si Si3 1 0.37792200 0.37792200 0.00000000 1
Ni Ni4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_YCuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98128400
_cell_length_b 3.98128400
_cell_length_c 9.80924801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSi2Ni
_chemical_formula_sum 'Y2 Cu2 Si4 Ni2'
_cell_volume 155.48268537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.25000000 1.0
Si Si4 1 0.50000000 0.50000000 0.87792200 1.0
Si Si5 1 0.00000000 0.00000000 0.62207800 1.0
Si Si6 1 0.00000000 0.00000000 0.37792200 1.0
Si Si7 1 0.50000000 0.50000000 0.12207800 1.0
Ni Ni8 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0.5363349366920378,
2.7667609447525034,
1.4261375967227057
],
[
1.9902943359213907,
2.294854819986331,
-0.36286548660353024
],
[
1.2091345715811899,
1.3941597730170077,
3.2151406798188984
],
[
2.6630939708105434,
0.9222536482508348,
1.426137596492662
]
] |
[
[
3.726473487869795,
0,
-1.4014341436223596
],
[
-0.5270445803672146,
3.6890145930033382,
-1.401434143162272
],
[
0,
0,
5.65514348
]
] |
[
39,
29,
14,
14,
28
] |
[
1,
1,
1
] | -0.690849
| 0
| 0.009027
| 119
| 119
|
[
"Cu",
"Ni",
"Si",
"Y"
] |
mp-1061861
|
mp-1061861
|
TiPd2
|
# generated using pymatgen
data_TiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92863898
_cell_length_b 4.92863898
_cell_length_c 4.92863898
_cell_angle_alpha 143.94294187
_cell_angle_beta 138.01741366
_cell_angle_gamma 56.51082670
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPd2
_chemical_formula_sum 'Ti1 Pd2'
_cell_volume 46.76764934
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.65879600 0.65879600 0.00000000 1
Pd Pd2 1 0.34120400 0.34120400 0.00000000 1
|
# generated using pymatgen
data_TiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05073400
_cell_length_b 3.53113400
_cell_length_c 8.68274401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPd2
_chemical_formula_sum 'Ti2 Pd4'
_cell_volume 93.53529887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.00000000 0.34120400 1.0
Pd Pd3 1 0.50000000 0.50000000 0.15879600 1.0
Pd Pd4 1 0.50000000 0.50000000 0.84120400 1.0
Pd Pd5 1 0.00000000 0.00000000 0.65879600 1.0
|
[
[
0,
0,
0
],
[
0.8493416875752182,
1.1160722324898253,
2.609582939696133
],
[
1.639907229715371,
2.154910031756271,
0.10993853474207341
]
] |
[
[
2.900950683248196,
0,
-0.9441732280406143
],
[
-0.41170176595760727,
3.2709822642460966,
-1.2649442775211774
],
[
0,
0,
4.928638979999999
]
] |
[
22,
46,
46
] |
[
1,
1,
1
] | -0.631539
| 0
| 0
| 71
| 71
|
[
"Pd",
"Ti"
] |
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