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-542065
|
mp-542065
|
CdAgSb
|
# generated using pymatgen
data_CdAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73385221
_cell_length_b 4.73385221
_cell_length_c 4.73385221
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAgSb
_chemical_formula_sum 'Cd1 Ag1 Sb1'
_cell_volume 75.01171385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CdAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69467800
_cell_length_b 6.69467800
_cell_length_c 6.69467800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAgSb
_chemical_formula_sum 'Cd4 Ag4 Sb4'
_cell_volume 300.04685510
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd2 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag5 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag6 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.7330908477474045,
1.9325870720410814,
4.733852209999999
],
[
4.099636271621107,
2.898880608061621,
7.1007783149999995
],
[
0,
0,
0
]
] |
[
[
4.099636271621108,
0,
2.3669261049999997
],
[
1.366545423873702,
3.865174144082161,
2.3669261049999997
],
[
0,
0,
4.73385221
]
] |
[
48,
47,
51
] |
[
1,
1,
1
] | -0.058468
| 0
| 0.032334
| 216
| 216
|
[
"Cd",
"Ag",
"Sb"
] |
mp-772649
|
mp-772649
|
LiVFeO4
|
# generated using pymatgen
data_LiVFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97014759
_cell_length_b 5.96610641
_cell_length_c 5.96581276
_cell_angle_alpha 59.92180125
_cell_angle_beta 90.53846800
_cell_angle_gamma 60.75868049
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVFeO4
_chemical_formula_sum 'Li2 V2 Fe2 O8'
_cell_volume 151.08058859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49997300 0.50002000 0.49999200 1
Li Li1 1 0.49998000 0.99999800 0.00001800 1
V V2 1 0.12489000 0.25002500 0.37490700 1
V V3 1 0.87511300 0.74999800 0.62511000 1
Fe Fe4 1 0.50013700 0.49992100 0.99998500 1
Fe Fe5 1 0.00002800 0.99999500 0.99992400 1
O O6 1 0.75267000 0.50480500 0.74917100 1
O O7 1 0.24709500 0.00410200 0.74208400 1
O O8 1 0.75290400 0.99588600 0.25794100 1
O O9 1 0.24730900 0.49519400 0.25084000 1
O O10 1 0.22867900 0.51533700 0.74398400 1
O O11 1 0.76098600 0.98428500 0.74532000 1
O O12 1 0.23895700 0.01573600 0.25468100 1
O O13 1 0.77127800 0.48469500 0.25604200 1
|
# generated using pymatgen
data_LiVFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95890659
_cell_length_b 6.03643591
_cell_length_c 8.40024631
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVFeO4
_chemical_formula_sum 'Li4 V4 Fe4 O16'
_cell_volume 302.16154519
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.25000000 1.0
Li Li1 1 0.75000000 0.75000000 0.25000000 1.0
Li Li2 1 0.75000000 0.25000000 0.75000000 1.0
Li Li3 1 0.25000000 0.25000000 0.75000000 1.0
V V4 1 0.50000000 0.25000000 0.37491850 1.0
V V5 1 0.50000000 0.75000000 0.62508150 1.0
V V6 1 0.00000000 0.75000000 0.87491850 1.0
V V7 1 0.00000000 0.25000000 0.12508150 1.0
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.00000000 1.0
O O12 1 0.25415900 0.75000000 0.50333050 1.0
O O13 1 0.25415900 0.25000000 0.49666950 1.0
O O14 1 0.74584100 0.75000000 0.50333050 1.0
O O15 1 0.74584100 0.25000000 0.49666950 1.0
O O16 1 0.00000000 0.01529950 0.24400750 1.0
O O17 1 0.50000000 0.98470050 0.74400750 1.0
O O18 1 0.50000000 0.01529950 0.25599250 1.0
O O19 1 0.00000000 0.98470050 0.75599250 1.0
O O20 1 0.75415900 0.25000000 0.00333050 1.0
O O21 1 0.75415900 0.75000000 0.99666950 1.0
O O22 1 0.24584100 0.25000000 0.00333050 1.0
O O23 1 0.24584100 0.75000000 0.99666950 1.0
O O24 1 0.50000000 0.51529950 0.74400750 1.0
O O25 1 0.00000000 0.48470050 0.24400750 1.0
O O26 1 0.00000000 0.51529950 0.75599250 1.0
O O27 1 0.50000000 0.48470050 0.25599250 1.0
|
[
[
2.5828153701602035,
0.00005878560420858423,
4.47039813851887
],
[
0.00006480095783348552,
0.00007838080561072047,
2.985200035897241
],
[
6.001668864687164,
3.0614171007418616,
7.487331936528524
],
[
2.5684445692356244,
1.8375792019372967,
1.5092415554347063
],
[
4.285136123042881,
2.4489396880996024,
4.4977402246069325
],
[
3.404090483514974,
4.898403547836726,
6.0260568554668295
],
[
3.4226771362445874,
1.2441777178605282,
2.961784955301994
],
[
7.684836887056329,
3.655416238461411,
7.495048735006461
],
[
0.8853654311238116,
1.2434477966082782,
1.5016510892939183
],
[
5.147458145602005,
3.6546716208081103,
6.035001428870347
],
[
3.3864675970380254,
1.270361805734833,
6.059103520739713
],
[
2.5650036324426013,
3.5741892298470326,
1.5145355005016292
],
[
6.005058854864206,
1.3247188944258126,
7.482401132014408
],
[
5.183660623211079,
3.6287226753506365,
2.9377188732088557
]
] |
[
[
5.165755666377309,
0,
2.97044377123188
],
[
3.404340406309553,
4.89880035066513,
0.05606611873611245
],
[
0,
0,
5.970147589999999
]
] |
[
3,
3,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.204801
| 1.9984
| 0.015913
| 74
| 74
|
[
"Fe",
"Li",
"O",
"V"
] |
mp-1217759
|
mp-1217759
|
SrTaNO2
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05545600
_cell_length_b 4.07567200
_cell_length_c 4.09785200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr1 Ta1 N1 O2'
_cell_volume 67.73220105
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99554200 0.00000000 1
Ta Ta1 1 0.50000000 0.48867900 0.50000000 1
N N2 1 0.50000000 0.51885700 0.00000000 1
O O3 1 0.00000000 0.49515700 0.50000000 1
O O4 1 0.50000000 0.00176400 0.50000000 1
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05545600
_cell_length_b 4.07567200
_cell_length_c 4.09785200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr1 Ta1 N1 O2'
_cell_volume 67.73220105
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00445800 0.00000000 1.0
Ta Ta1 1 0.50000000 0.51132100 0.50000000 1.0
N N2 1 0.50000000 0.48114300 0.00000000 1.0
O O3 1 0.00000000 0.50484300 0.50000000 1.0
O O4 1 0.50000000 0.99823600 0.50000000 1.0
|
[
[
-2.484503819013656e-16,
4.057502654224,
2.484503819013656e-16
],
[
2.027728,
1.9916953172879999,
2.0489260000000002
],
[
2.027728,
2.114690946904,
2.536500052026667e-16
],
[
-1.235728334426217e-16,
2.018097520504,
2.048926
],
[
2.027728,
0.007189485408,
2.048926
]
] |
[
[
4.055456,
0,
2.4832506047414646e-16
],
[
-2.4956293345872457e-16,
4.075672,
2.4956293345872457e-16
],
[
0,
0,
4.097852
]
] |
[
38,
73,
7,
8,
8
] |
[
1,
1,
1
] | -2.686351
| 0.7818
| 0.063834
| 25
| 25
|
[
"N",
"O",
"Sr",
"Ta"
] |
mp-1186727
|
mp-1186727
|
Pr3Sm
|
# generated using pymatgen
data_Pr3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24184000
_cell_length_b 5.24184000
_cell_length_c 5.24184000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Sm
_chemical_formula_sum 'Pr3 Sm1'
_cell_volume 144.02944318
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.50000000 1
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1
Pr Pr2 1 0.50000000 0.50000000 0.00000000 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24184000
_cell_length_b 5.24184000
_cell_length_c 5.24184000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Sm
_chemical_formula_sum 'Pr3 Sm1'
_cell_volume 144.02944318
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr1 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.6048506444106404e-16,
2.62092,
2.62092
],
[
2.62092,
0,
2.62092
],
[
2.62092,
2.62092,
3.209701288821281e-16
],
[
0,
0,
0
]
] |
[
[
5.24184,
0,
3.209701288821281e-16
],
[
-3.209701288821281e-16,
5.24184,
3.209701288821281e-16
],
[
0,
0,
5.24184
]
] |
[
59,
59,
59,
62
] |
[
1,
1,
1
] | 0.01117
| 0
| 0.01117
| 221
| 221
|
[
"Pr",
"Sm"
] |
mp-22965
|
mp-22965
|
BiTeI
|
# generated using pymatgen
data_BiTeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42519450
_cell_length_b 4.42519450
_cell_length_c 7.37806500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000750
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeI
_chemical_formula_sum 'Bi1 Te1 I1'
_cell_volume 125.12318883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92273500 1
Te Te1 1 0.00000000 0.00000000 0.69153700 1
I I2 1 0.66666700 0.33333300 0.20502800 1
|
# generated using pymatgen
data_BiTeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42519450
_cell_length_b 4.42519450
_cell_length_c 7.37806500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeI
_chemical_formula_sum 'Bi1 Te1 I1'
_cell_volume 125.12319819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92273500 1.0
Te Te1 1 0.00000000 0.00000000 0.69153700 1.0
I I2 1 0.66666667 0.33333333 0.20502800 1.0
|
[
[
2.212596999174527,
1.2774436661671067,
0.5700661922250012
],
[
0,
0,
2.2758600640949997
],
[
-3.117948121300268e-16,
2.554887332334214,
5.865355089180001
]
] |
[
[
4.425193998349054,
0,
1.2535554363642478e-15
],
[
-2.2125969991745276,
3.83233099850132,
2.709650140014736e-16
],
[
0,
0,
7.378065
]
] |
[
83,
52,
53
] |
[
1,
1,
1
] | -0.637097
| 1.3295
| 0
| 156
| 156
|
[
"Bi",
"Te",
"I"
] |
mp-690785
|
mp-690785
|
Na2H6Pt
|
# generated using pymatgen
data_Na2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21280250
_cell_length_b 5.21280250
_cell_length_c 5.21280250
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H6Pt
_chemical_formula_sum 'Na2 H6 Pt1'
_cell_volume 100.16103787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.77618400 0.77618400 0.22381600 1
H H3 1 0.22381600 0.77618400 0.22381600 1
H H4 1 0.77618400 0.22381600 0.22381600 1
H H5 1 0.22381600 0.22381600 0.77618400 1
H H6 1 0.77618400 0.22381600 0.77618400 1
H H7 1 0.22381600 0.77618400 0.77618400 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37201599
_cell_length_b 7.37201599
_cell_length_c 7.37201599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H6Pt
_chemical_formula_sum 'Na8 H24 Pt4'
_cell_volume 400.64415042
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.25000000 0.25000000 1.0
Na Na1 1 0.75000000 0.25000000 0.75000000 1.0
Na Na2 1 0.75000000 0.75000000 0.75000000 1.0
Na Na3 1 0.75000000 0.75000000 0.25000000 1.0
Na Na4 1 0.25000000 0.25000000 0.75000000 1.0
Na Na5 1 0.25000000 0.25000000 0.25000000 1.0
Na Na6 1 0.25000000 0.75000000 0.25000000 1.0
Na Na7 1 0.25000000 0.75000000 0.75000000 1.0
H H8 1 0.77618400 0.00000000 0.00000000 1.0
H H9 1 0.00000000 0.50000000 0.72381600 1.0
H H10 1 0.00000000 0.22381600 0.00000000 1.0
H H11 1 0.72381600 0.50000000 0.00000000 1.0
H H12 1 0.00000000 0.50000000 0.27618400 1.0
H H13 1 0.00000000 0.77618400 0.00000000 1.0
H H14 1 0.77618400 0.50000000 0.50000000 1.0
H H15 1 0.00000000 0.00000000 0.22381600 1.0
H H16 1 0.00000000 0.72381600 0.50000000 1.0
H H17 1 0.72381600 0.00000000 0.50000000 1.0
H H18 1 0.00000000 0.00000000 0.77618400 1.0
H H19 1 0.00000000 0.27618400 0.50000000 1.0
H H20 1 0.27618400 0.00000000 0.50000000 1.0
H H21 1 0.50000000 0.50000000 0.22381600 1.0
H H22 1 0.50000000 0.22381600 0.50000000 1.0
H H23 1 0.22381600 0.50000000 0.50000000 1.0
H H24 1 0.50000000 0.50000000 0.77618400 1.0
H H25 1 0.50000000 0.77618400 0.50000000 1.0
H H26 1 0.27618400 0.50000000 0.00000000 1.0
H H27 1 0.50000000 0.00000000 0.72381600 1.0
H H28 1 0.50000000 0.72381600 0.00000000 1.0
H H29 1 0.22381600 0.00000000 0.00000000 1.0
H H30 1 0.50000000 0.00000000 0.27618400 1.0
H H31 1 0.50000000 0.27618400 0.00000000 1.0
Pt Pt32 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt33 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt34 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5048064633036766,
1.0640588545753749,
2.60640125
],
[
4.514419389911031,
3.1921765637261252,
7.819203749999999
],
[
4.672026799651603,
3.3036218319189308,
5.212802499999999
],
[
2.178405990085228,
3.3036218319189317,
6.65249514566
],
[
2.1784059900852273,
3.3036218319189317,
3.7731098543399995
],
[
1.3471990535631029,
0.9526135863825684,
5.2128025
],
[
3.8408198631294788,
0.9526135863825684,
3.7731098543399995
],
[
3.8408198631294788,
0.9526135863825684,
6.652495145659999
],
[
0,
0,
0
]
] |
[
[
4.514419389911031,
0,
2.6064012499999993
],
[
1.5048064633036768,
4.256235418301501,
2.60640125
],
[
0,
0,
5.2128025
]
] |
[
11,
11,
1,
1,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] | -0.347081
| 3.7491
| 0
| 225
| 225
|
[
"Na",
"H",
"Pt"
] |
mp-1224005
|
mp-1224005
|
In3SbTe2
|
# generated using pymatgen
data_In3SbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42809632
_cell_length_b 4.42809632
_cell_length_c 10.75644700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000483
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3SbTe2
_chemical_formula_sum 'In3 Sb1 Te2'
_cell_volume 182.65584368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
In In1 1 0.33333300 0.66666700 0.15692600 1
In In2 1 0.66666700 0.33333300 0.84307400 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.33333300 0.66666700 0.67168600 1
Te Te5 1 0.66666700 0.33333300 0.32831400 1
|
# generated using pymatgen
data_In3SbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42809632
_cell_length_b 4.42809632
_cell_length_c 10.75644700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3SbTe2
_chemical_formula_sum 'In3 Sb1 Te2'
_cell_volume 182.65585228
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
In In1 1 0.33333333 0.66666667 0.15692600 1.0
In In2 1 0.66666667 0.33333333 0.84307400 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
Te Te4 1 0.33333333 0.66666667 0.67168600 1.0
Te Te5 1 0.66666667 0.33333333 0.32831400 1.0
|
[
[
0,
0,
5.3782235
],
[
2.2140479983624726,
1.2782813322819508,
9.068480798078001
],
[
2.0620187051456838e-16,
2.556562664563902,
1.6879662019220008
],
[
0,
0,
0
],
[
2.2140479983624726,
1.2782813322819508,
3.531492140358001
],
[
2.0620187051456838e-16,
2.556562664563902,
7.224954859642001
]
] |
[
[
4.428095996724944,
0,
1.2543775055982235e-15
],
[
-2.2140479983624717,
3.8348439968458528,
2.711426992302087e-16
],
[
0,
0,
10.756447
]
] |
[
49,
49,
49,
51,
52,
52
] |
[
1,
1,
1
] | -0.352716
| 0
| 0.050203
| 164
| 164
|
[
"In",
"Sb",
"Te"
] |
mp-20082
|
mp-20082
|
Yb(As2Rh3)2
|
# generated using pymatgen
data_Yb(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29181969
_cell_length_b 7.29181969
_cell_length_c 3.80897400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(As2Rh3)2
_chemical_formula_sum 'Yb1 As4 Rh6'
_cell_volume 175.39228822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
As As1 1 0.81173500 0.62346900 0.50000000 1
As As2 1 0.33333300 0.66666700 0.00000000 1
As As3 1 0.37653100 0.18826500 0.50000000 1
As As4 1 0.81173500 0.18826500 0.50000000 1
Rh Rh5 1 0.53495000 0.06990000 0.00000000 1
Rh Rh6 1 0.60200800 0.80100400 0.50000000 1
Rh Rh7 1 0.19899600 0.39799200 0.50000000 1
Rh Rh8 1 0.53495000 0.46505000 0.00000000 1
Rh Rh9 1 0.19899600 0.80100400 0.50000000 1
Rh Rh10 1 0.93010000 0.46505000 0.00000000 1
|
# generated using pymatgen
data_Yb(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29181969
_cell_length_b 7.29181969
_cell_length_c 3.80897400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(As2Rh3)2
_chemical_formula_sum 'Yb1 As4 Rh6'
_cell_volume 175.39228331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
As As1 1 0.81173450 0.62346900 0.50000000 1.0
As As2 1 0.33333333 0.66666667 0.00000000 1.0
As As3 1 0.37653100 0.18826550 0.50000000 1.0
As As4 1 0.81173450 0.18826550 0.50000000 1.0
Rh Rh5 1 0.53495000 0.06990000 0.00000000 1.0
Rh Rh6 1 0.60200800 0.80100400 0.50000000 1.0
Rh Rh7 1 0.19899600 0.39799200 0.50000000 1.0
Rh Rh8 1 0.53495000 0.46505000 0.00000000 1.0
Rh Rh9 1 0.19899600 0.80100400 0.50000000 1.0
Rh Rh10 1 0.93010000 0.46505000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.9044870000000005,
1.1888748878671471,
5.2326206885516555
],
[
3.808974000000002,
4.209934180958217,
-2.0794050865065435e-7
],
[
1.9044870000000016,
3.937145180801757,
3.6459060046234635
],
[
1.9044870000000005,
1.1888748878671471,
2.0591915921848942
],
[
3.8089740000000014,
2.9367448362819264,
2.205228424694149
],
[
1.904487000000001,
2.5132801868218837,
-1.2413798745678258e-7
],
[
1.904487000000002,
5.058261178026383,
-1.4693456682949086
],
[
3.8089740000000014,
2.9367448362819264,
5.08659097519765
],
[
1.904487000000002,
5.058261178026383,
1.4693451686113719
],
[
3.808974,
0.4414115988734673,
3.6459098231974374
]
] |
[
[
3.808974,
0,
2.3323239085677454e-16
],
[
2.4177033344638933e-15,
6.314901271437324,
-3.6459101569107624
],
[
0,
0,
7.29181969
]
] |
[
70,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.68949
| 0
| 0
| 187
| 187
|
[
"Yb",
"As",
"Rh"
] |
mp-1111249
|
mp-1111249
|
K2LiPrBr6
|
# generated using pymatgen
data_K2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94707412
_cell_length_b 7.94707412
_cell_length_c 7.94707412
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiPrBr6
_chemical_formula_sum 'K2 Li1 Pr1 Br6'
_cell_volume 354.90064831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74267200 0.25732800 0.25732800 1
Br Br5 1 0.25732800 0.25732800 0.74267200 1
Br Br6 1 0.25732800 0.74267200 0.74267200 1
Br Br7 1 0.25732800 0.74267200 0.25732800 1
Br Br8 1 0.74267200 0.25732800 0.74267200 1
Br Br9 1 0.74267200 0.74267200 0.25732800 1
|
# generated using pymatgen
data_K2LiPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23886000
_cell_length_b 11.23886000
_cell_length_c 11.23886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiPrBr6
_chemical_formula_sum 'K8 Li4 Pr4 Br24'
_cell_volume 1419.60259387
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25732800 0.00000000 1.0
Br Br17 1 0.75732800 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74267200 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75732800 1.0
Br Br20 1 0.00000000 0.50000000 0.24267200 1.0
Br Br21 1 0.74267200 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75732800 0.50000000 1.0
Br Br23 1 0.75732800 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24267200 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25732800 1.0
Br Br26 1 0.00000000 0.00000000 0.74267200 1.0
Br Br27 1 0.74267200 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25732800 0.50000000 1.0
Br Br29 1 0.25732800 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74267200 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25732800 1.0
Br Br32 1 0.50000000 0.50000000 0.74267200 1.0
Br Br33 1 0.24267200 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75732800 0.00000000 1.0
Br Br35 1 0.25732800 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24267200 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75732800 1.0
Br Br38 1 0.50000000 0.00000000 0.24267200 1.0
Br Br39 1 0.24267200 0.50000000 0.00000000 1.0
|
[
[
2.2941226912259562,
1.6221897118398028,
3.97353706
],
[
6.882368073677862,
4.866569135519412,
11.920611179999998
],
[
4.588245382451908,
3.244379423679607,
7.94707412
],
[
0,
0,
0
],
[
3.474806699001537,
4.819019510685963,
6.0185417491513595
],
[
2.36136801555117,
1.669739336673251,
7.947074119999999
],
[
5.7016840659022785,
1.669739336673251,
9.87560649084864
],
[
3.474806699001537,
4.819019510685963,
9.87560649084864
],
[
5.7016840659022785,
1.669739336673251,
6.0185417491513595
],
[
6.815122749352645,
4.819019510685963,
7.947074119999998
]
] |
[
[
6.8823680736778625,
0,
3.973537059999999
],
[
2.2941226912259522,
6.488758847359216,
3.9735370600000004
],
[
0,
0,
7.947074119999999
]
] |
[
19,
19,
3,
59,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.0634
| 3.9597
| 0.068904
| 225
| 225
|
[
"Br",
"K",
"Li",
"Pr"
] |
mp-1217910
|
mp-1217910
|
TaMoS4
|
# generated using pymatgen
data_TaMoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27977400
_cell_length_b 5.68555000
_cell_length_c 6.57839963
_cell_angle_alpha 73.17806953
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMoS4
_chemical_formula_sum 'Ta1 Mo1 S4'
_cell_volume 117.42034072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.66347700 0.50024300 1
Mo Mo1 1 0.00000000 0.16825700 0.49993200 1
S S2 1 0.00000000 0.41338500 0.74807800 1
S S3 1 0.50000000 0.92273500 0.74398100 1
S S4 1 0.00000000 0.57970000 0.25167500 1
S S5 1 0.50000000 0.08584500 0.25589100 1
|
# generated using pymatgen
data_TaMoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68555000
_cell_length_b 3.27977400
_cell_length_c 6.57839963
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.82193047
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMoS4
_chemical_formula_sum 'Ta1 Mo1 S4'
_cell_volume 117.42034076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33652300 0.50000000 0.50024300 1.0
Mo Mo1 1 0.83174300 0.00000000 0.49993200 1.0
S S2 1 0.58661500 0.00000000 0.74807800 1.0
S S3 1 0.07726500 0.50000000 0.74398100 1.0
S S4 1 0.42030000 0.00000000 0.25167500 1.0
S S5 1 0.91415500 0.50000000 0.25589100 1.0
|
[
[
1.6398869999999999,
1.8314451507948906,
2.737087484917726
],
[
3.2797739999999997,
4.526560395745891,
1.9202125936673384
],
[
-1.9548488573192926e-16,
3.1925104588201836,
3.9559467999024527
],
[
1.639887,
0.42049610153293315,
4.7670734369853625
],
[
-1.4006170567259591e-16,
2.2873812395559665,
0.9640621813687968
],
[
1.6398869999999999,
4.97506780168043,
0.179213659763103
]
] |
[
[
3.279774,
0,
2.0082823655133557e-16
],
[
-3.332422214432452e-16,
5.442258480980172,
-1.6453879265083344
],
[
0,
0,
6.57839963
]
] |
[
73,
42,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.276612
| 0
| 0.019077
| 6
| 6
|
[
"Mo",
"S",
"Ta"
] |
mp-1205488
|
mp-1205488
|
Yb3(CuSi)4
|
# generated using pymatgen
data_Yb3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81477953
_cell_length_b 7.81477953
_cell_length_c 7.81477953
_cell_angle_alpha 149.09246244
_cell_angle_beta 130.25331120
_cell_angle_gamma 59.72403286
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3(CuSi)4
_chemical_formula_sum 'Yb3 Cu4 Si4'
_cell_volume 185.54947515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.36781300 0.86781300 0.50000000 1
Yb Yb1 1 0.63218700 0.13218700 0.50000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.63883400 0.33050400 0.30832900 1
Cu Cu4 1 0.36116600 0.66949600 0.69167100 1
Cu Cu5 1 0.02217500 0.33050400 0.69167100 1
Cu Cu6 1 0.97782500 0.66949600 0.30832900 1
Si Si7 1 0.21815600 0.21815600 0.00000000 1
Si Si8 1 0.78184400 0.78184400 0.00000000 1
Si Si9 1 0.67804900 0.50000000 0.17804900 1
Si Si10 1 0.32195100 0.50000000 0.82195100 1
|
# generated using pymatgen
data_Yb3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16466400
_cell_length_b 6.57400800
_cell_length_c 13.55437601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3(CuSi)4
_chemical_formula_sum 'Yb6 Cu8 Si8'
_cell_volume 371.09895086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.50000000 0.13218700 1.0
Yb Yb1 1 0.50000000 0.00000000 0.36781300 1.0
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.50000000 0.00000000 0.63218700 1.0
Yb Yb4 1 0.00000000 0.50000000 0.86781300 1.0
Yb Yb5 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.80832950 0.16949550 1.0
Cu Cu7 1 0.00000000 0.69167050 0.33050450 1.0
Cu Cu8 1 0.50000000 0.19167050 0.16949550 1.0
Cu Cu9 1 0.00000000 0.30832950 0.33050450 1.0
Cu Cu10 1 0.00000000 0.30832950 0.66949550 1.0
Cu Cu11 1 0.50000000 0.19167050 0.83050450 1.0
Cu Cu12 1 0.00000000 0.69167050 0.66949550 1.0
Cu Cu13 1 0.50000000 0.80832950 0.83050450 1.0
Si Si14 1 0.50000000 0.50000000 0.28184400 1.0
Si Si15 1 0.00000000 0.00000000 0.21815600 1.0
Si Si16 1 0.50000000 0.67804900 0.00000000 1.0
Si Si17 1 0.50000000 0.32195100 0.00000000 1.0
Si Si18 1 0.00000000 0.00000000 0.78184400 1.0
Si Si19 1 0.50000000 0.50000000 0.71815600 1.0
Si Si20 1 0.00000000 0.17804900 0.50000000 1.0
Si Si21 1 0.00000000 0.82195100 0.50000000 1.0
|
[
[
0.04734640942007173,
3.7393924472755016,
0.17126213229063042
],
[
3.2023143742944185,
2.175617585002134,
3.768679518463868
],
[
0,
0,
0
],
[
2.411328509217952,
2.1363005133175843,
0.9075215306407484
],
[
0.8383322744965392,
3.77870951896005,
3.032420120113752
],
[
1.939938033228697,
5.783844684811879,
-0.7976069073215715
],
[
1.3097227504857933,
0.13116534746575623,
4.737548558076069
],
[
2.5407277857824724,
4.624615103676075,
1.3755786968458203
],
[
0.7089329979320191,
1.2903949286015606,
2.5643629539086783
],
[
1.7609369232867638,
1.904343394901817,
-1.4450923748925044
],
[
1.4887238604277273,
4.010666637375818,
-2.4297455043529967
]
] |
[
[
4.0140937849080816,
0,
-1.109719486385972
],
[
-0.7644330011935915,
5.915010032277635,
-2.7651183928595287
],
[
0,
0,
7.81477953
]
] |
[
70,
70,
70,
29,
29,
29,
29,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.397957
| 0
| 0.035027
| 71
| 71
|
[
"Cu",
"Si",
"Yb"
] |
mp-1287707
|
mp-1287707
|
Na(CoO2)3
|
# generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90009501
_cell_length_b 5.91252481
_cell_length_c 8.46932236
_cell_angle_alpha 89.99996518
_cell_angle_beta 89.99998473
_cell_angle_gamma 73.67293110
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CoO2)3
_chemical_formula_sum 'Na2 Co6 O12'
_cell_volume 235.47739868
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.49999900 0.17155200 1
Na Na1 1 0.50000100 0.50000000 0.66389200 1
Co Co2 1 0.00000000 0.00000000 0.66608200 1
Co Co3 1 0.50000000 0.00000000 0.83332600 1
Co Co4 1 0.50000000 0.00000000 0.49937200 1
Co Co5 1 0.50000000 0.00000000 0.16681000 1
Co Co6 1 0.00000000 0.00000000 0.33408600 1
Co Co7 1 0.00000000 0.00000000 0.99947100 1
O O8 1 0.78192000 0.17095000 0.16558600 1
O O9 1 0.27541200 0.17125800 0.66925300 1
O O10 1 0.21807900 0.82905000 0.16558700 1
O O11 1 0.72458800 0.82874200 0.66925300 1
O O12 1 0.27204100 0.16957200 0.99807600 1
O O13 1 0.77818000 0.17074700 0.50256600 1
O O14 1 0.27129300 0.17055100 0.33249800 1
O O15 1 0.77356400 0.17202200 0.83139100 1
O O16 1 0.72870700 0.82944900 0.33249800 1
O O17 1 0.22643600 0.82797900 0.83139100 1
O O18 1 0.72795900 0.83042700 0.99807600 1
O O19 1 0.22182000 0.82925400 0.50256600 1
|
# generated using pymatgen
data_Na(CoO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90009501
_cell_length_b 8.46932236
_cell_length_c 5.91252481
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.32706890
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CoO2)3
_chemical_formula_sum 'Na2 Co6 O12'
_cell_volume 235.47739859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.25383000 0.00000000 1.0
Na Na1 1 0.75000000 0.74617000 0.00000000 1.0
Co Co2 1 0.25000000 0.74836000 0.50000000 1.0
Co Co3 1 0.75000000 0.91560400 0.50000000 1.0
Co Co4 1 0.75000000 0.58165000 0.50000000 1.0
Co Co5 1 0.75000000 0.25164000 0.50000000 1.0
Co Co6 1 0.25000000 0.41835000 0.50000000 1.0
Co Co7 1 0.25000000 0.08439600 0.50000000 1.0
O O8 1 0.03192000 0.24786400 0.32904900 1.0
O O9 1 0.53192000 0.75213600 0.32904900 1.0
O O10 1 0.46808000 0.24786400 0.67095100 1.0
O O11 1 0.96808000 0.75213600 0.67095100 1.0
O O12 1 0.52204100 0.08035400 0.33042700 1.0
O O13 1 0.02818000 0.58484400 0.32925200 1.0
O O14 1 0.52818000 0.41515600 0.32925200 1.0
O O15 1 0.02204100 0.91964600 0.33042700 1.0
O O16 1 0.97182000 0.41515600 0.67074800 1.0
O O17 1 0.47795900 0.91964600 0.66957300 1.0
O O18 1 0.97795900 0.08035400 0.66957300 1.0
O O19 1 0.47182000 0.58484400 0.67074800 1.0
|
[
[
4.069031802396727,
2.8370383138524815,
7.016392679843335
],
[
1.6189777351720638,
2.8370439879404574,
2.846605856149522
],
[
0,
0,
2.8280591838064804
],
[
2.450047504999913,
0,
1.411616487997154
],
[
2.450047504999913,
0,
4.239980567408595
],
[
2.450047504999913,
0,
7.056555350094913
],
[
0,
0,
5.63984033003704
],
[
0,
0,
0.004480271528440014
],
[
0.7844716408191048,
0.9699853394768422,
7.0669208182406
],
[
3.265897028184341,
0.9717329585734137,
2.8012032935053077
],
[
2.453498529810054,
4.704102636404072,
7.066910720584322
],
[
-0.027931757650193692,
4.702355017307501,
2.8012003444524307
],
[
3.2852175992037895,
0.9621664462460785,
0.016295317583429978
],
[
0.8031354084936148,
0.9688334996177385,
4.212928574981406
],
[
3.2872556452563324,
0.9677213783744658,
5.653289952766624
],
[
0.8236350316419556,
0.9760679617869866,
1.4280036514012877
],
[
-0.049290374722184005,
4.706366597506448,
5.653286987874713
],
[
2.4143285767624536,
4.698025688181904,
1.4280020089414986
],
[
-0.04725066653990322,
4.71191585554686,
0.016292347613340398
],
[
2.434828199910793,
4.705260150351153,
4.212926935415378
]
] |
[
[
4.900095009999826,
0,
0.0000013059330282452294
],
[
-1.6621297394656784,
5.674087975880915,
-0.0000035931811307313157
],
[
0,
0,
8.46932236
]
] |
[
11,
11,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.366088
| 0.8925
| 0.007208
| 13
| 13
|
[
"Co",
"Na",
"O"
] |
mp-554116
|
mp-554116
|
BaPb2BrF5
|
# generated using pymatgen
data_BaPb2BrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04260200
_cell_length_b 6.04260200
_cell_length_c 9.87400200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPb2BrF5
_chemical_formula_sum 'Ba2 Pb4 Br2 F10'
_cell_volume 360.52981942
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.00000000 0.50000000 0.32154400 1
Pb Pb3 1 0.50000000 0.00000000 0.67845600 1
Pb Pb4 1 0.50000000 0.00000000 0.27602200 1
Pb Pb5 1 0.00000000 0.50000000 0.72397800 1
Br Br6 1 0.50000000 0.50000000 0.50000000 1
Br Br7 1 0.00000000 0.00000000 0.50000000 1
F F8 1 0.00000000 0.50000000 0.95959200 1
F F9 1 0.26549800 0.23450200 0.81187300 1
F F10 1 0.23450200 0.26549800 0.18812700 1
F F11 1 0.50000000 0.00000000 0.04040800 1
F F12 1 0.73450200 0.76549800 0.81187300 1
F F13 1 0.23450200 0.73450200 0.18812700 1
F F14 1 0.26549800 0.76549800 0.81187300 1
F F15 1 0.73450200 0.23450200 0.81187300 1
F F16 1 0.76549800 0.26549800 0.18812700 1
F F17 1 0.76549800 0.73450200 0.18812700 1
|
# generated using pymatgen
data_BaPb2BrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04260200
_cell_length_b 6.04260200
_cell_length_c 9.87400200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPb2BrF5
_chemical_formula_sum 'Ba2 Pb4 Br2 F10'
_cell_volume 360.52981942
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb2 1 0.00000000 0.50000000 0.32154400 1.0
Pb Pb3 1 0.50000000 0.00000000 0.67845600 1.0
Pb Pb4 1 0.50000000 0.00000000 0.27602200 1.0
Pb Pb5 1 0.00000000 0.50000000 0.72397800 1.0
Br Br6 1 0.50000000 0.50000000 0.50000000 1.0
Br Br7 1 0.00000000 0.00000000 0.50000000 1.0
F F8 1 0.00000000 0.50000000 0.95959200 1.0
F F9 1 0.26549800 0.23450200 0.81187300 1.0
F F10 1 0.23450200 0.26549800 0.18812700 1.0
F F11 1 0.50000000 0.00000000 0.04040800 1.0
F F12 1 0.73450200 0.76549800 0.81187300 1.0
F F13 1 0.23450200 0.73450200 0.18812700 1.0
F F14 1 0.26549800 0.76549800 0.81187300 1.0
F F15 1 0.73450200 0.23450200 0.81187300 1.0
F F16 1 0.76549800 0.26549800 0.18812700 1.0
F F17 1 0.76549800 0.73450200 0.18812700 1.0
|
[
[
3.021301,
3.021301,
3.700026598910697e-16
],
[
0,
0,
0
],
[
-1.8500132994553485e-16,
3.021301,
3.1749260990880006
],
[
3.021301,
0,
6.699075900912001
],
[
3.021301,
0,
2.7254417800440005
],
[
-1.8500132994553485e-16,
3.021301,
7.148560219956001
],
[
3.021301,
3.021301,
4.937001
],
[
0,
0,
4.937001
],
[
-1.8500132994553485e-16,
3.021301,
9.475013327184001
],
[
1.604298745796,
1.4170022542039997,
8.016435625746
],
[
1.4170022542039997,
1.604298745796,
1.8575663742540003
],
[
3.021301,
0,
0.3989886728160002
],
[
4.4383032542039995,
4.625599745795999,
8.016435625746
],
[
1.4170022542039995,
4.4383032542039995,
1.8575663742540005
],
[
1.6042987457959998,
4.625599745795999,
8.016435625746
],
[
4.4383032542039995,
1.4170022542039997,
8.016435625746
],
[
4.625599745795999,
1.604298745796,
1.8575663742540005
],
[
4.625599745795999,
4.4383032542039995,
1.8575663742540005
]
] |
[
[
6.042602,
0,
3.700026598910697e-16
],
[
-3.700026598910697e-16,
6.042602,
3.700026598910697e-16
],
[
0,
0,
9.874002
]
] |
[
56,
56,
82,
82,
82,
82,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.945029
| 3.7525
| 0.00133
| 129
| 129
|
[
"Ba",
"Br",
"F",
"Pb"
] |
mp-571232
|
mp-571232
|
YbBr2
|
# generated using pymatgen
data_YbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67976800
_cell_length_b 7.27461500
_cell_length_c 8.13198700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBr2
_chemical_formula_sum 'Yb4 Br8'
_cell_volume 395.15553395
_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
Yb Yb0 1 0.00000000 0.25000000 0.65125200 1
Yb Yb1 1 0.50000000 0.75000000 0.84874800 1
Yb Yb2 1 0.00000000 0.75000000 0.34874800 1
Yb Yb3 1 0.50000000 0.25000000 0.15125200 1
Br Br4 1 0.26162600 0.07900100 0.89169100 1
Br Br5 1 0.23837400 0.57900100 0.60830900 1
Br Br6 1 0.76162600 0.92099900 0.60830900 1
Br Br7 1 0.73837400 0.42099900 0.89169100 1
Br Br8 1 0.73837400 0.92099900 0.10830900 1
Br Br9 1 0.76162600 0.42099900 0.39169100 1
Br Br10 1 0.23837400 0.07900100 0.39169100 1
Br Br11 1 0.26162600 0.57900100 0.10830900 1
|
# generated using pymatgen
data_YbBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67976800
_cell_length_b 7.27461500
_cell_length_c 8.13198700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbBr2
_chemical_formula_sum 'Yb4 Br8'
_cell_volume 395.15553395
_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
Yb Yb0 1 0.00000000 0.25000000 0.34874800 1.0
Yb Yb1 1 0.50000000 0.75000000 0.15125200 1.0
Yb Yb2 1 0.00000000 0.75000000 0.65125200 1.0
Yb Yb3 1 0.50000000 0.25000000 0.84874800 1.0
Br Br4 1 0.26162600 0.07900100 0.10830900 1.0
Br Br5 1 0.23837400 0.57900100 0.39169100 1.0
Br Br6 1 0.76162600 0.92099900 0.39169100 1.0
Br Br7 1 0.73837400 0.42099900 0.10830900 1.0
Br Br8 1 0.73837400 0.92099900 0.89169100 1.0
Br Br9 1 0.76162600 0.42099900 0.60830900 1.0
Br Br10 1 0.23837400 0.07900100 0.60830900 1.0
Br Br11 1 0.26162600 0.57900100 0.89169100 1.0
|
[
[
-1.1136042468474152e-16,
1.81865375,
5.2959727977240005
],
[
3.3398839999999996,
5.45596125,
6.902007702276
],
[
-3.3408127405422457e-16,
5.45596125,
2.8360142022760004
],
[
3.339884,
1.81865375,
1.2299792977240003
],
[
1.7476009827680001,
0.574701859615,
7.251219620017
],
[
1.5922830172319997,
4.212009359615,
4.9467608799830005
],
[
5.087484982768,
6.699913140385,
4.9467608799830005
],
[
4.932167017232,
3.062605640385,
7.251219620017001
],
[
4.932167017232,
6.699913140385,
0.8807673799830008
],
[
5.087484982768,
3.062605640385,
3.185226120017001
],
[
1.592283017232,
0.574701859615,
3.1852261200170005
],
[
1.747600982768,
4.212009359615,
0.8807673799830005
]
] |
[
[
6.679768,
0,
4.0901782501234586e-16
],
[
-4.454416987389661e-16,
7.274615,
4.454416987389661e-16
],
[
0,
0,
8.131987
]
] |
[
70,
70,
70,
70,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.45648
| 4.4753
| 0.000804
| 60
| 60
|
[
"Br",
"Yb"
] |
mp-865860
|
mp-865860
|
Li2TmIn
|
# generated using pymatgen
data_Li2TmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80896958
_cell_length_b 4.80896958
_cell_length_c 4.80896958
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TmIn
_chemical_formula_sum 'Li2 Tm1 In1'
_cell_volume 78.63956302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2TmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80091000
_cell_length_b 6.80091000
_cell_length_c 6.80091000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TmIn
_chemical_formula_sum 'Li8 Tm4 In4'
_cell_volume 314.55825224
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm8 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm9 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm10 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.164689822306581,
2.944880414891581,
7.21345437
],
[
1.3882299407688599,
0.9816268049638596,
2.40448479
],
[
0,
0,
0
],
[
2.776459881537721,
1.96325360992772,
4.808969579999999
]
] |
[
[
4.164689822306581,
0,
2.40448479
],
[
1.3882299407688596,
3.926507219855442,
2.40448479
],
[
0,
0,
4.808969579999999
]
] |
[
3,
3,
69,
49
] |
[
1,
1,
1
] | -0.259617
| 0
| 0.000426
| 225
| 225
|
[
"In",
"Li",
"Tm"
] |
mp-1078453
|
mp-1078453
|
BaAlGeF
|
# generated using pymatgen
data_BaAlGeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28584200
_cell_length_b 4.28584200
_cell_length_c 9.92161200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAlGeF
_chemical_formula_sum 'Ba2 Al2 Ge2 F2'
_cell_volume 182.24455109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.84044300 1
Ba Ba1 1 0.50000000 0.00000000 0.15955700 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Ge Ge4 1 0.00000000 0.50000000 0.34379500 1
Ge Ge5 1 0.50000000 0.00000000 0.65620500 1
F F6 1 0.00000000 0.00000000 0.00000000 1
F F7 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaAlGeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28584200
_cell_length_b 4.28584200
_cell_length_c 9.92161200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAlGeF
_chemical_formula_sum 'Ba2 Al2 Ge2 F2'
_cell_volume 182.24455109
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.84044300 1.0
Ba Ba1 1 0.50000000 0.00000000 0.15955700 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.34379500 1.0
Ge Ge5 1 0.50000000 0.00000000 0.65620500 1.0
F F6 1 0.00000000 0.00000000 0.00000000 1.0
F F7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.3121606717378226e-16,
2.142921,
8.338549354116001
],
[
2.142921,
0,
1.583062645884
],
[
0,
0,
4.960806
],
[
2.142921,
2.142921,
4.960806
],
[
-1.3121606717378226e-16,
2.142921,
3.41100059754
],
[
2.142921,
0,
6.51061140246
],
[
0,
0,
0
],
[
2.142921,
2.142921,
2.624321343475645e-16
]
] |
[
[
4.285842,
0,
2.624321343475645e-16
],
[
-2.624321343475645e-16,
4.285842,
2.624321343475645e-16
],
[
0,
0,
9.921612
]
] |
[
56,
56,
13,
13,
32,
32,
9,
9
] |
[
1,
1,
1
] | -1.815239
| 0
| 0
| 129
| 129
|
[
"Al",
"Ba",
"F",
"Ge"
] |
mp-1104574
|
mp-1104574
|
Er3Ga8Rh3
|
# generated using pymatgen
data_Er3Ga8Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12823789
_cell_length_b 8.12823789
_cell_length_c 8.12823789
_cell_angle_alpha 150.10398995
_cell_angle_beta 105.21952524
_cell_angle_gamma 82.56221885
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ga8Rh3
_chemical_formula_sum 'Er3 Ga8 Rh3'
_cell_volume 252.84305015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.00000000 1
Er Er1 1 0.17200900 0.17200900 0.00000000 1
Er Er2 1 0.82799100 0.82799100 0.00000000 1
Ga Ga3 1 0.09036600 0.37523100 0.71513500 1
Ga Ga4 1 0.90963400 0.62476900 0.28486500 1
Ga Ga5 1 0.66009700 0.37523100 0.28486500 1
Ga Ga6 1 0.33990300 0.62476900 0.71513500 1
Ga Ga7 1 0.79344000 0.16540500 0.62803500 1
Ga Ga8 1 0.20656000 0.83459500 0.37196500 1
Ga Ga9 1 0.53737000 0.16540500 0.37196500 1
Ga Ga10 1 0.46263000 0.83459500 0.62803500 1
Rh Rh11 1 0.00000000 0.50000000 0.50000000 1
Rh Rh12 1 0.78633200 0.00000000 0.78633200 1
Rh Rh13 1 0.21366800 0.00000000 0.21366800 1
|
# generated using pymatgen
data_Er3Ga8Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19323400
_cell_length_b 9.87159000
_cell_length_c 12.21644401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Ga8Rh3
_chemical_formula_sum 'Er6 Ga16 Rh6'
_cell_volume 505.68610114
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.32799100 1.0
Er Er2 1 0.50000000 0.50000000 0.67200900 1.0
Er Er3 1 0.00000000 0.00000000 0.50000000 1.0
Er Er4 1 0.00000000 0.00000000 0.82799100 1.0
Er Er5 1 0.00000000 0.00000000 0.17200900 1.0
Ga Ga6 1 0.50000000 0.21513500 0.12476900 1.0
Ga Ga7 1 0.50000000 0.78486500 0.87523100 1.0
Ga Ga8 1 0.50000000 0.78486500 0.12476900 1.0
Ga Ga9 1 0.50000000 0.21513500 0.87523100 1.0
Ga Ga10 1 0.00000000 0.62803500 0.83459500 1.0
Ga Ga11 1 0.00000000 0.37196500 0.16540500 1.0
Ga Ga12 1 0.00000000 0.37196500 0.83459500 1.0
Ga Ga13 1 0.00000000 0.62803500 0.16540500 1.0
Ga Ga14 1 0.00000000 0.71513500 0.62476900 1.0
Ga Ga15 1 0.00000000 0.28486500 0.37523100 1.0
Ga Ga16 1 0.00000000 0.28486500 0.62476900 1.0
Ga Ga17 1 0.00000000 0.71513500 0.37523100 1.0
Ga Ga18 1 0.50000000 0.12803500 0.33459500 1.0
Ga Ga19 1 0.50000000 0.87196500 0.66540500 1.0
Ga Ga20 1 0.50000000 0.87196500 0.33459500 1.0
Ga Ga21 1 0.50000000 0.12803500 0.66540500 1.0
Rh Rh22 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh23 1 0.00000000 0.78633200 0.00000000 1.0
Rh Rh24 1 0.00000000 0.21366800 0.00000000 1.0
Rh Rh25 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh26 1 0.50000000 0.28633200 0.50000000 1.0
Rh Rh27 1 0.50000000 0.71366800 0.50000000 1.0
|
[
[
2.8258548192772492,
3.8390726618417754,
5.671829782607747
],
[
2.02196107087148,
6.3574352247020665,
8.682929534863586
],
[
3.629748567683019,
1.3207100989814837,
2.6607300303519072
],
[
2.0641602680685986,
2.609832308101334,
8.52486636757546
],
[
3.5875493704859003,
5.068313015582216,
2.818793197640035
],
[
2.9759450600387947,
6.984302043363564,
5.109653308889398
],
[
2.675764578515704,
0.6938432803199874,
6.234006256326096
],
[
1.4104920183809777,
3.5521403710957213,
2.845036999719221
],
[
4.241217620173522,
4.12600495258783,
8.498622565496275
],
[
1.0006844002914632,
1.5859976980600743,
4.380030423812105
],
[
4.651025238263036,
6.092147625623476,
6.9636291414033895
],
[
3.626041522306722,
7.678145323683551,
10.802853192328161
],
[
1.2584248211331432,
6.037571368662734,
3.4146265764038852
],
[
0.3419485849258029,
1.640573955020817,
6.847420243036944
]
] |
[
[
4.051336232495553,
0,
1.081612745774665
],
[
1.6003734060589456,
7.678145323683551,
2.133808929123539
],
[
0,
0,
8.12823789031729
]
] |
[
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45
] |
[
1,
1,
1
] | -0.697629
| 0
| 0.040486
| 71
| 71
|
[
"Er",
"Ga",
"Rh"
] |
mp-1211797
|
mp-1211797
|
La5CoGe3
|
# generated using pymatgen
data_La5CoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05948735
_cell_length_b 9.05948735
_cell_length_c 7.15458300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999524
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5CoGe3
_chemical_formula_sum 'La10 Co2 Ge6'
_cell_volume 508.53661093
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23832400 0.00000000 0.25000000 1
La La1 1 0.76167600 0.00000000 0.75000000 1
La La2 1 0.00000000 0.23832400 0.25000000 1
La La3 1 0.00000000 0.76167600 0.75000000 1
La La4 1 0.76167600 0.76167600 0.25000000 1
La La5 1 0.23832400 0.23832400 0.75000000 1
La La6 1 0.33333300 0.66666700 0.00000000 1
La La7 1 0.66666700 0.33333300 0.00000000 1
La La8 1 0.66666700 0.33333300 0.50000000 1
La La9 1 0.33333300 0.66666700 0.50000000 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
Co Co11 1 0.00000000 0.00000000 0.50000000 1
Ge Ge12 1 0.59083200 0.00000000 0.25000000 1
Ge Ge13 1 0.40916800 0.00000000 0.75000000 1
Ge Ge14 1 0.00000000 0.59083200 0.25000000 1
Ge Ge15 1 0.00000000 0.40916800 0.75000000 1
Ge Ge16 1 0.40916800 0.40916800 0.25000000 1
Ge Ge17 1 0.59083200 0.59083200 0.75000000 1
|
# generated using pymatgen
data_La5CoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05948735
_cell_length_b 9.05948735
_cell_length_c 7.15458300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5CoGe3
_chemical_formula_sum 'La10 Co2 Ge6'
_cell_volume 508.53658678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23832400 0.00000000 0.25000000 1.0
La La1 1 0.76167600 0.00000000 0.75000000 1.0
La La2 1 0.00000000 0.23832400 0.25000000 1.0
La La3 1 0.00000000 0.76167600 0.75000000 1.0
La La4 1 0.76167600 0.76167600 0.25000000 1.0
La La5 1 0.23832400 0.23832400 0.75000000 1.0
La La6 1 0.33333333 0.66666667 0.00000000 1.0
La La7 1 0.66666667 0.33333333 0.00000000 1.0
La La8 1 0.66666667 0.33333333 0.50000000 1.0
La La9 1 0.33333333 0.66666667 0.50000000 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
Co Co11 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge12 1 0.59083200 0.00000000 0.25000000 1.0
Ge Ge13 1 0.40916800 0.00000000 0.75000000 1.0
Ge Ge14 1 0.00000000 0.59083200 0.25000000 1.0
Ge Ge15 1 0.00000000 0.40916800 0.75000000 1.0
Ge Ge16 1 0.40916800 0.40916800 0.25000000 1.0
Ge Ge17 1 0.59083200 0.59083200 0.75000000 1.0
|
[
[
5.365937250000003,
5.975916861925828,
3.4501965469340465
],
[
1.7886457500000006,
1.869829704758469,
1.0795464762596036
],
[
5.365937250000003,
7.845746566684297,
-2.37065106360495
],
[
1.788645750000003,
7.845746566684297,
2.37064975999225
],
[
5.365937250000001,
1.869829704758469,
-1.079546786941796
],
[
1.7886457500000021,
5.975916861925828,
-3.4501975398645532
],
[
7.1545830000000015,
5.230497711122865,
-4.345375661866662e-7
],
[
7.154583000000001,
2.6152488555614335,
4.529743457731218
],
[
3.5772915000000007,
2.6152488555614335,
4.529743457731217
],
[
3.577291500000002,
5.230497711122865,
-4.345375666307554e-7
],
[
0,
0,
0
],
[
3.5772915,
0,
2.1904592925460168e-16
],
[
5.365937250000001,
3.21022843119708,
1.8534258933140995
],
[
1.7886457500000017,
4.635518135487216,
2.6763171298795507
],
[
5.365937250000003,
7.845746566684296,
0.8228907031688508
],
[
1.788645750000003,
7.845746566684297,
-0.8228920067815509
],
[
5.365937250000002,
4.635518135487216,
-2.6763179000956487
],
[
1.7886457500000021,
3.21022843119708,
-1.8534264267107001
]
] |
[
[
7.154583,
0,
4.3809185850920336e-16
],
[
3.003797972492108e-15,
7.845746566684297,
-4.52974432680635
],
[
0,
0,
9.05948735
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
27,
27,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.582424
| 0
| 0.044106
| 193
| 193
|
[
"Co",
"Ge",
"La"
] |
mp-972238
|
mp-972238
|
Ti2VIr
|
# generated using pymatgen
data_Ti2VIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39835267
_cell_length_b 4.39835267
_cell_length_c 4.39835267
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2VIr
_chemical_formula_sum 'Ti2 V1 Ir1'
_cell_volume 60.16655563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.75000000 0.75000000 1
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti2VIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22021000
_cell_length_b 6.22021000
_cell_length_c 6.22021000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2VIr
_chemical_formula_sum 'Ti8 V4 Ir4'
_cell_volume 240.66622228
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.75000000 1.0
V V8 1 0.00000000 0.00000000 0.00000000 1.0
V V9 1 0.00000000 0.50000000 0.50000000 1.0
V V10 1 0.50000000 0.00000000 0.50000000 1.0
V V11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.2696950490077041,
0.8978099791923324,
2.1991763349999998
],
[
3.809085147023114,
2.693429937577001,
6.597529004999999
],
[
0,
0,
0
],
[
2.5393900980154096,
1.7956199583846664,
4.39835267
]
] |
[
[
3.8090851470231146,
0,
2.1991763349999998
],
[
1.2696950490077041,
3.591239916769336,
2.1991763349999998
],
[
0,
0,
4.39835267
]
] |
[
22,
22,
23,
77
] |
[
1,
1,
1
] | -0.551286
| 0
| 0
| 225
| 225
|
[
"Ti",
"V",
"Ir"
] |
mp-1104438
|
mp-1104438
|
Hf(GaFe)6
|
# generated using pymatgen
data_Hf(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98791100
_cell_length_b 6.50755884
_cell_length_c 6.50755884
_cell_angle_alpha 80.42937739
_cell_angle_beta 67.46549696
_cell_angle_gamma 67.46549696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(GaFe)6
_chemical_formula_sum 'Hf1 Ga6 Fe6'
_cell_volume 180.15924255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ga Ga1 1 0.00000000 0.66876300 0.33123700 1
Ga Ga2 1 0.00000000 0.33123700 0.66876300 1
Ga Ga3 1 0.34057000 0.65943000 0.65943000 1
Ga Ga4 1 0.65943000 0.34057000 0.34057000 1
Ga Ga5 1 0.32685300 0.17314700 0.17314700 1
Ga Ga6 1 0.67314700 0.82685300 0.82685300 1
Fe Fe7 1 0.50000000 0.24412000 0.75588000 1
Fe Fe8 1 0.50000000 0.75588000 0.24412000 1
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1
Fe Fe10 1 0.50000000 0.50000000 0.00000000 1
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1
Fe Fe12 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Hf(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98791100
_cell_length_b 8.40325600
_cell_length_c 8.59647200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(GaFe)6
_chemical_formula_sum 'Hf2 Ga12 Fe12'
_cell_volume 360.31848470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.66876300 0.00000000 1.0
Ga Ga3 1 0.00000000 0.33123700 0.00000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.15943000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.84057000 1.0
Ga Ga6 1 0.00000000 0.50000000 0.67314700 1.0
Ga Ga7 1 0.00000000 0.50000000 0.32685300 1.0
Ga Ga8 1 0.50000000 0.16876300 0.50000000 1.0
Ga Ga9 1 0.50000000 0.83123700 0.50000000 1.0
Ga Ga10 1 0.00000000 0.00000000 0.65943000 1.0
Ga Ga11 1 0.00000000 0.00000000 0.34057000 1.0
Ga Ga12 1 0.50000000 0.00000000 0.17314700 1.0
Ga Ga13 1 0.50000000 0.00000000 0.82685300 1.0
Fe Fe14 1 0.50000000 0.24412000 0.00000000 1.0
Fe Fe15 1 0.50000000 0.75588000 0.00000000 1.0
Fe Fe16 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe17 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe18 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe19 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.74412000 0.50000000 1.0
Fe Fe21 1 0.00000000 0.25588000 0.50000000 1.0
Fe Fe22 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe23 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe24 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe25 1 0.25000000 0.25000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.505507454228283,
4.018695122547918,
2.8791240188980605
],
[
0.745674884250794,
1.9904517987798436,
4.710402201792828
],
[
3.0535299246766012,
3.9626117543311654,
5.6557831695483305
],
[
3.8047310032652693,
2.0465351669965957,
3.8453086436437705
],
[
1.8956229265623197,
1.0404657619871378,
1.9389046451397642
],
[
4.962638001379552,
4.968681159340623,
7.562187168052336
],
[
2.8530979272009094,
1.466952946434533,
6.138846249204065
],
[
4.0051630007409615,
4.542193974893228,
3.362245563988035
],
[
1.1255911692395384,
3.0045734606638805,
0.5409836903454442
],
[
3.4291304639709357,
3.0045734606638805,
1.4967664865960506
],
[
0,
0,
3.25377942
],
[
2.3035392947313973,
0,
4.209562216250606
]
] |
[
[
4.607078589462795,
0,
1.9115655925012127
],
[
2.251182338479077,
6.009146921327761,
1.0819673806908885
],
[
0,
0,
6.50755884
]
] |
[
72,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.285603
| 0
| 0
| 71
| 71
|
[
"Fe",
"Ga",
"Hf"
] |
mp-1223464
|
mp-1223464
|
KCrSnS4
|
# generated using pymatgen
data_KCrSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68375576
_cell_length_b 7.89862778
_cell_length_c 6.27876195
_cell_angle_alpha 74.48586855
_cell_angle_beta 90.00000210
_cell_angle_gamma 90.00000408
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrSnS4
_chemical_formula_sum 'K1 Cr1 Sn1 S4'
_cell_volume 176.03429721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49570600 0.65878900 1
Cr Cr1 1 0.50000000 0.00423300 0.50108700 1
Sn Sn2 1 0.00000000 0.99630600 0.00223400 1
S S3 1 0.00000000 0.82718800 0.41307800 1
S S4 1 0.50000000 0.81442800 0.87724400 1
S S5 1 0.00000000 0.17759100 0.59406100 1
S S6 1 0.50000000 0.18366800 0.12046700 1
|
# generated using pymatgen
data_KCrSnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27876195
_cell_length_b 3.68375576
_cell_length_c 7.89862778
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.51413145
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrSnS4
_chemical_formula_sum 'K1 Cr1 Sn1 S4'
_cell_volume 176.03429717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34121100 0.50000000 0.49570600 1.0
Cr Cr1 1 0.49891300 0.50000000 0.00423300 1.0
Sn Sn2 1 0.99776600 0.00000000 0.99630600 1.0
S S3 1 0.58692200 0.00000000 0.82718800 1.0
S S4 1 0.12275600 0.50000000 0.81442800 1.0
S S5 1 0.40593900 0.00000000 0.17759100 1.0
S S6 1 0.87953300 0.50000000 0.18366800 1.0
|
[
[
1.8418778071786348,
3.9856683082734623,
2.8768483800022207
],
[
1.8418778246107326,
3.0315724391084617,
7.023658306777381
],
[
-2.4694237261739606e-10,
0.013515682564042628,
0.025425710379755474
],
[
-4.566090483261704e-8,
2.4991186760024613,
0.6712468822925053
],
[
1.8418777830310091,
5.307319353272513,
-0.00749540340953752
],
[
-6.566644262286863e-8,
3.594064413463554,
5.498225617359718
],
[
1.8418778666837878,
0.7288244097773023,
6.245588251230175
]
] |
[
[
3.68375575999999,
0,
2.623181609036772e-7
],
[
-1.1053821513761826e-7,
6.0499921951845925,
-1.6794183704405814
],
[
0,
0,
7.89862778
]
] |
[
19,
24,
50,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.055757
| 0.103
| 0
| 6
| 6
|
[
"Cr",
"K",
"S",
"Sn"
] |
mp-1220595
|
mp-1220595
|
Nd2In3Cu
|
# generated using pymatgen
data_Nd2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80676423
_cell_length_b 4.80676423
_cell_length_c 7.72979700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000317
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2In3Cu
_chemical_formula_sum 'Nd2 In3 Cu1'
_cell_volume 154.66938114
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72515000 1
Nd Nd1 1 0.00000000 0.00000000 0.26335700 1
In In2 1 0.33333300 0.66666700 0.48326500 1
In In3 1 0.33333300 0.66666700 0.04971900 1
In In4 1 0.66666700 0.33333300 0.93786500 1
Cu Cu5 1 0.66666700 0.33333300 0.54064400 1
|
# generated using pymatgen
data_Nd2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80676423
_cell_length_b 4.80676423
_cell_length_c 7.72979700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2In3Cu
_chemical_formula_sum 'Nd2 In3 Cu1'
_cell_volume 154.66938606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72515000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.26335700 1.0
In In2 1 0.33333333 0.66666667 0.48326500 1.0
In In3 1 0.33333333 0.66666667 0.04971900 1.0
In In4 1 0.66666667 0.33333333 0.93786500 1.0
Cu Cu5 1 0.66666667 0.33333333 0.54064400 1.0
|
[
[
0,
0,
2.1245347054500003
],
[
0,
0,
5.694100851470999
],
[
2.4033819998430674,
1.3875933332227428,
3.9942566527950003
],
[
2.4033819998430674,
1.3875933332227428,
7.3454792229570005
],
[
-1.1400792902214977e-15,
2.775186666445486,
0.48029093659500016
],
[
-1.1400792902214977e-15,
2.775186666445486,
3.5507286307320003
]
] |
[
[
4.806763999686135,
0,
1.3616454206017888e-15
],
[
-2.403381999843069,
4.162779999668229,
2.9432942142627457e-16
],
[
0,
0,
7.729797
]
] |
[
60,
60,
49,
49,
49,
29
] |
[
1,
1,
1
] | -0.417764
| 0
| 0.024153
| 156
| 156
|
[
"Cu",
"In",
"Nd"
] |
mp-2030
|
mp-2030
|
RuS2
|
# generated using pymatgen
data_RuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65582200
_cell_length_b 5.65582200
_cell_length_c 5.65582200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuS2
_chemical_formula_sum 'Ru4 S8'
_cell_volume 180.92025811
_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
Ru Ru0 1 0.00000000 0.50000000 0.50000000 1
Ru Ru1 1 0.50000000 0.50000000 0.00000000 1
Ru Ru2 1 0.50000000 0.00000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.38719900 0.11280100 0.88719900 1
S S5 1 0.11280100 0.88719900 0.38719900 1
S S6 1 0.88719900 0.38719900 0.11280100 1
S S7 1 0.61280100 0.61280100 0.61280100 1
S S8 1 0.38719900 0.38719900 0.38719900 1
S S9 1 0.11280100 0.61280100 0.88719900 1
S S10 1 0.88719900 0.11280100 0.61280100 1
S S11 1 0.61280100 0.88719900 0.11280100 1
|
# generated using pymatgen
data_RuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65582200
_cell_length_b 5.65582200
_cell_length_c 5.65582200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuS2
_chemical_formula_sum 'Ru4 S8'
_cell_volume 180.92025811
_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
Ru Ru0 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru2 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.38719900 0.11280100 0.88719900 1.0
S S5 1 0.11280100 0.88719900 0.38719900 1.0
S S6 1 0.88719900 0.38719900 0.11280100 1.0
S S7 1 0.61280100 0.61280100 0.61280100 1.0
S S8 1 0.38719900 0.38719900 0.38719900 1.0
S S9 1 0.11280100 0.61280100 0.88719900 1.0
S S10 1 0.88719900 0.11280100 0.61280100 1.0
S S11 1 0.61280100 0.88719900 0.11280100 1.0
|
[
[
-1.7315960772117952e-16,
2.827911,
2.827911
],
[
2.827911,
2.827911,
3.4631921544235905e-16
],
[
2.827911,
0,
2.827911
],
[
0,
0,
0
],
[
2.189928622578,
0.6379823774219999,
5.017839622577999
],
[
0.6379823774219996,
5.017839622577999,
2.1899286225780004
],
[
5.017839622577999,
2.189928622578,
0.6379823774220004
],
[
3.465893377422,
3.465893377422,
3.4658933774220007
],
[
2.189928622578,
2.189928622578,
2.1899286225780004
],
[
0.6379823774219997,
3.465893377422,
5.017839622577999
],
[
5.017839622577999,
0.6379823774219999,
3.465893377422
],
[
3.4658933774219998,
5.017839622577999,
0.6379823774220005
]
] |
[
[
5.655822,
0,
3.4631921544235905e-16
],
[
-3.4631921544235905e-16,
5.655822,
3.4631921544235905e-16
],
[
0,
0,
5.655822
]
] |
[
44,
44,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.885101
| 0.6822
| 0
| 205
| 205
|
[
"Ru",
"S"
] |
mp-1224451
|
mp-1224451
|
Hf5Sc5Si6
|
# generated using pymatgen
data_Hf5Sc5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90517949
_cell_length_b 7.90517949
_cell_length_c 5.69222500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.20603726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Sc5Si6
_chemical_formula_sum 'Hf5 Sc5 Si6'
_cell_volume 307.41902621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66533800 0.33287500 0.24952100 1
Hf Hf1 1 0.33287500 0.66533800 0.24952100 1
Hf Hf2 1 0.33287500 0.66533800 0.75047900 1
Hf Hf3 1 0.66533800 0.33287500 0.75047900 1
Hf Hf4 1 0.24743900 0.24743900 0.00000000 1
Sc Sc5 1 0.00046600 0.75632700 0.00000000 1
Sc Sc6 1 0.75632700 0.00046600 0.00000000 1
Sc Sc7 1 0.75527600 0.75527600 0.50000000 1
Sc Sc8 1 0.00068800 0.24558100 0.50000000 1
Sc Sc9 1 0.24558100 0.00068800 0.50000000 1
Si Si10 1 0.60350400 0.60350400 0.00000000 1
Si Si11 1 0.00052000 0.39484800 0.00000000 1
Si Si12 1 0.39484800 0.00052000 0.00000000 1
Si Si13 1 0.39492100 0.39492100 0.50000000 1
Si Si14 1 0.00010500 0.60393600 0.50000000 1
Si Si15 1 0.60393600 0.00010500 0.50000000 1
|
# generated using pymatgen
data_Hf5Sc5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88054800
_cell_length_b 13.70636401
_cell_length_c 5.69222500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Sc5Si6
_chemical_formula_sum 'Hf10 Sc10 Si12'
_cell_volume 614.83805292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00089350 0.33376850 0.24952100 1.0
Hf Hf1 1 0.50089350 0.16623150 0.24952100 1.0
Hf Hf2 1 0.50089350 0.16623150 0.75047900 1.0
Hf Hf3 1 0.00089350 0.33376850 0.75047900 1.0
Hf Hf4 1 0.75256100 0.00000000 0.00000000 1.0
Hf Hf5 1 0.50089350 0.83376850 0.24952100 1.0
Hf Hf6 1 0.00089350 0.66623150 0.24952100 1.0
Hf Hf7 1 0.00089350 0.66623150 0.75047900 1.0
Hf Hf8 1 0.50089350 0.83376850 0.75047900 1.0
Hf Hf9 1 0.25256100 0.50000000 0.00000000 1.0
Sc Sc10 1 0.62160350 0.37793050 0.00000000 1.0
Sc Sc11 1 0.12160350 0.12206950 0.00000000 1.0
Sc Sc12 1 0.24472400 0.00000000 0.50000000 1.0
Sc Sc13 1 0.87686550 0.12244650 0.50000000 1.0
Sc Sc14 1 0.37686550 0.37755350 0.50000000 1.0
Sc Sc15 1 0.12160350 0.87793050 0.00000000 1.0
Sc Sc16 1 0.62160350 0.62206950 0.00000000 1.0
Sc Sc17 1 0.74472400 0.50000000 0.50000000 1.0
Sc Sc18 1 0.37686550 0.62244650 0.50000000 1.0
Sc Sc19 1 0.87686550 0.87755350 0.50000000 1.0
Si Si20 1 0.39649600 0.00000000 0.00000000 1.0
Si Si21 1 0.80231600 0.19716400 0.00000000 1.0
Si Si22 1 0.30231600 0.30283600 0.00000000 1.0
Si Si23 1 0.60507900 0.00000000 0.50000000 1.0
Si Si24 1 0.69797950 0.30191550 0.50000000 1.0
Si Si25 1 0.19797950 0.19808450 0.50000000 1.0
Si Si26 1 0.89649600 0.50000000 0.00000000 1.0
Si Si27 1 0.30231600 0.69716400 0.00000000 1.0
Si Si28 1 0.80231600 0.80283600 0.00000000 1.0
Si Si29 1 0.10507900 0.50000000 0.50000000 1.0
Si Si30 1 0.19797950 0.80191550 0.50000000 1.0
Si Si31 1 0.69797950 0.69808450 0.50000000 1.0
|
[
[
4.2718953257750005,
2.2863533560141844,
3.9624485921707167
],
[
4.271895325775001,
4.55768352137668,
0.007714935288040234
],
[
1.4203296742250016,
4.55768352137668,
0.00771493528803979
],
[
1.4203296742250007,
2.2863533560141844,
3.9624485921707167
],
[
1.9684079111133556e-15,
5.141367612562497,
-2.9560570737951295
],
[
5.692225000000002,
6.8286447680055735,
2.0490506883628004
],
[
6.373541293326719e-16,
1.6647321217229454,
0.9728158920635961
],
[
2.8461125000000003,
1.6719123733713877,
-0.9612750479063344
],
[
2.8461125000000025,
6.827128102100765,
-1.9893710500310915
],
[
2.8461125000000016,
5.154061149729771,
3.005901077617007
],
[
1.0370798687744929e-15,
2.7087926333022567,
-1.557434952823057
],
[
2.6142523184161505e-15,
6.828275849271972,
-0.8087204563772118
],
[
1.5828430974048211e-15,
4.134294619941002,
2.410910853881021
],
[
2.8461125000000016,
4.133795896467799,
-2.376748274432083
],
[
2.8461125000000025,
6.831111058057989,
0.8458082437137472
],
[
2.8461125000000007,
2.7058412834334398,
1.576048995096018
]
] |
[
[
5.692225,
0,
3.485482563138271e-16
],
[
2.61561243688333e-15,
6.831828400039993,
-3.927996632558862
],
[
0,
0,
7.90517949
]
] |
[
72,
72,
72,
72,
72,
21,
21,
21,
21,
21,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.703768
| 0
| 0.042592
| 38
| 38
|
[
"Hf",
"Sc",
"Si"
] |
mp-9006
|
mp-9006
|
Ho2CF2
|
# generated using pymatgen
data_Ho2CF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64204123
_cell_length_b 3.64204123
_cell_length_c 6.42102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CF2
_chemical_formula_sum 'Ho2 C1 F2'
_cell_volume 73.76069021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333300 0.66666700 0.20990800 1
Ho Ho1 1 0.66666700 0.33333300 0.79009200 1
C C2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.66666700 0.33333300 0.38267300 1
F F4 1 0.33333300 0.66666700 0.61732700 1
|
# generated using pymatgen
data_Ho2CF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64204123
_cell_length_b 3.64204123
_cell_length_c 6.42102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CF2
_chemical_formula_sum 'Ho2 C1 F2'
_cell_volume 73.76067992
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333333 0.66666667 0.20990800 1.0
Ho Ho1 1 0.66666667 0.33333333 0.79009200 1.0
C C2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.66666667 0.33333333 0.38267300 1.0
F F4 1 0.33333333 0.66666667 0.61732700 1.0
|
[
[
1.8210210019975068,
1.051366667792392,
5.073202854576
],
[
-6.07677613412299e-17,
2.1027333355847846,
1.3478251454240002
],
[
0,
0,
0
],
[
-6.07677613412299e-17,
2.1027333355847846,
3.9638739521560002
],
[
1.8210210019975068,
1.051366667792392,
2.457154047844001
]
] |
[
[
3.6420420039950128,
0,
1.0317065320250771e-15
],
[
-1.8210210019975066,
3.1541000033771764,
2.230107067341094e-16
],
[
0,
0,
6.421028
]
] |
[
67,
67,
6,
9,
9
] |
[
1,
1,
1
] | -2.609614
| 1.1355
| 0
| 164
| 164
|
[
"Ho",
"C",
"F"
] |
mp-504985
|
mp-504985
|
Ba(GaPt)2
|
# generated using pymatgen
data_Ba(GaPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47047400
_cell_length_b 8.47081200
_cell_length_c 8.68634469
_cell_angle_alpha 82.16889581
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(GaPt)2
_chemical_formula_sum 'Ba4 Ga8 Pt8'
_cell_volume 471.65991878
_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 0.89037200 0.50217100 0.76624500 1
Ba Ba1 1 0.39037200 0.99782900 0.23375500 1
Ba Ba2 1 0.60962800 0.00217100 0.76624500 1
Ba Ba3 1 0.10962800 0.49782900 0.23375500 1
Ga Ga4 1 0.84592600 0.80809200 0.44002300 1
Ga Ga5 1 0.07861300 0.87421100 0.92405300 1
Ga Ga6 1 0.65407400 0.30809200 0.44002300 1
Ga Ga7 1 0.15407400 0.19190800 0.55997700 1
Ga Ga8 1 0.57861300 0.62578900 0.07594700 1
Ga Ga9 1 0.92138700 0.12578900 0.07594700 1
Ga Ga10 1 0.34592600 0.69190800 0.55997700 1
Ga Ga11 1 0.42138700 0.37421100 0.92405300 1
Pt Pt12 1 0.90448600 0.10490100 0.37280000 1
Pt Pt13 1 0.09551400 0.89509900 0.62720000 1
Pt Pt14 1 0.16948400 0.17342700 0.85359900 1
Pt Pt15 1 0.40448600 0.39509900 0.62720000 1
Pt Pt16 1 0.33051600 0.67342700 0.85359900 1
Pt Pt17 1 0.83051600 0.82657300 0.14640100 1
Pt Pt18 1 0.66948400 0.32657300 0.14640100 1
Pt Pt19 1 0.59551400 0.60490100 0.37280000 1
|
# generated using pymatgen
data_Ba(GaPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47081200
_cell_length_b 6.47047400
_cell_length_c 8.68634469
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.83110419
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(GaPt)2
_chemical_formula_sum 'Ba4 Ga8 Pt8'
_cell_volume 471.65991879
_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 0.49782900 0.89037200 0.76624500 1.0
Ba Ba1 1 0.00217100 0.39037200 0.23375500 1.0
Ba Ba2 1 0.99782900 0.60962800 0.76624500 1.0
Ba Ba3 1 0.50217100 0.10962800 0.23375500 1.0
Ga Ga4 1 0.19190800 0.84592600 0.44002300 1.0
Ga Ga5 1 0.12578900 0.07861300 0.92405300 1.0
Ga Ga6 1 0.69190800 0.65407400 0.44002300 1.0
Ga Ga7 1 0.80809200 0.15407400 0.55997700 1.0
Ga Ga8 1 0.37421100 0.57861300 0.07594700 1.0
Ga Ga9 1 0.87421100 0.92138700 0.07594700 1.0
Ga Ga10 1 0.30809200 0.34592600 0.55997700 1.0
Ga Ga11 1 0.62578900 0.42138700 0.92405300 1.0
Pt Pt12 1 0.89509900 0.90448600 0.37280000 1.0
Pt Pt13 1 0.10490100 0.09551400 0.62720000 1.0
Pt Pt14 1 0.82657300 0.16948400 0.85359900 1.0
Pt Pt15 1 0.60490100 0.40448600 0.62720000 1.0
Pt Pt16 1 0.32657300 0.33051600 0.85359900 1.0
Pt Pt17 1 0.17342700 0.83051600 0.14640100 1.0
Pt Pt18 1 0.67342700 0.66948400 0.14640100 1.0
Pt Pt19 1 0.39509900 0.59551400 0.37280000 1.0
|
[
[
0.7093451236719994,
4.177688055185443,
6.081285436343966
],
[
3.9445821236720007,
0.01821862681323856,
2.027970784879523
],
[
2.525891876328,
8.373594737184124,
5.504196967567454
],
[
5.761128876328,
4.214125308811919,
1.450882316103011
],
[
0.9969318110759995,
1.6104561190580047,
3.6006956617959447
],
[
5.961810627438,
1.0555978112438646,
7.881460107030712
],
[
2.2383051889239995,
5.806362801056687,
3.0236071930194326
],
[
5.473542188924,
6.7813572449393575,
3.931472090651032
],
[
2.7265736274380004,
3.140308870754817,
0.22779611419277557
],
[
0.5086633725619999,
7.336215552753498,
-0.3492923545837365
],
[
4.232168811076001,
2.5854505629406757,
4.508560559427544
],
[
3.7439003725619995,
5.251504493242545,
7.304371638254202
],
[
0.6180208536359995,
7.511503750300675,
2.2051666778052263
],
[
5.852453146364001,
0.8803096136966876,
5.327001074641751
],
[
5.373832184584001,
6.936446347719392,
6.460643647235295
],
[
3.853257853636,
5.076216295695369,
4.749912605865238
],
[
4.331878815416,
2.7405396657207106,
7.0377321160118065
],
[
1.0966418154159991,
1.4553670162779706,
1.071524105211682
],
[
2.1385951845839997,
5.651273698276652,
0.49443563643516997
],
[
2.617216146364,
3.3155970683019937,
2.7822551465817384
]
] |
[
[
6.470474,
0,
3.9620226365330857e-16
],
[
-5.138503687630677e-16,
8.391813363997363,
-1.154176937553024
],
[
0,
0,
8.68634469
]
] |
[
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.813711
| 0
| 0
| 14
| 14
|
[
"Ba",
"Ga",
"Pt"
] |
mp-7739
|
mp-7739
|
Ba2ZnF6
|
# generated using pymatgen
data_Ba2ZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69258861
_cell_length_b 8.69258861
_cell_length_c 8.69258861
_cell_angle_alpha 152.03696007
_cell_angle_beta 152.03696007
_cell_angle_gamma 39.95933091
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnF6
_chemical_formula_sum 'Ba2 Zn1 F6'
_cell_volume 144.13690960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84818600 0.84818600 0.00000000 1
Ba Ba1 1 0.15181400 0.15181400 0.00000000 1
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1
F F3 1 0.62063600 0.62063600 0.00000000 1
F F4 1 0.37936400 0.37936400 0.00000000 1
F F5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.25000000 0.75000000 0.50000000 1
F F7 1 0.75000000 0.25000000 0.50000000 1
F F8 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba2ZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20041400
_cell_length_b 4.20041400
_cell_length_c 16.33883201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnF6
_chemical_formula_sum 'Ba4 Zn2 F12'
_cell_volume 288.27381959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65181400 1.0
Ba Ba1 1 0.00000000 0.00000000 0.84818600 1.0
Ba Ba2 1 0.00000000 0.00000000 0.15181400 1.0
Ba Ba3 1 0.50000000 0.50000000 0.34818600 1.0
Zn Zn4 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
F F6 1 0.50000000 0.50000000 0.87936400 1.0
F F7 1 0.00000000 0.00000000 0.62063600 1.0
F F8 1 0.50000000 0.00000000 0.00000000 1.0
F F9 1 0.00000000 0.50000000 0.75000000 1.0
F F10 1 0.50000000 0.00000000 0.75000000 1.0
F F11 1 0.00000000 0.50000000 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.37936400 1.0
F F13 1 0.50000000 0.50000000 0.12063600 1.0
F F14 1 0.00000000 0.50000000 0.50000000 1.0
F F15 1 0.50000000 0.00000000 0.25000000 1.0
F F16 1 0.00000000 0.50000000 0.25000000 1.0
F F17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.2428581246191173,
3.4505320305453444,
4.331699439337669
],
[
0.5804284241085407,
0.6175992879925051,
2.331174136241519
],
[
1.9116432743638292,
2.034065659268925,
-1.0148575172104062
],
[
2.372869270456139,
2.5248287490120567,
0.8375640190091242
],
[
1.4504172782715195,
1.5433025695257923,
5.825309556570063
],
[
1.785300900745874,
4.06813131853785,
7.1703023342872685
],
[
0.8294792635639594,
3.051098488903387,
3.3314367878924713
],
[
2.993807285163699,
1.0170328296344624,
3.331436787686716
],
[
-0.12634237361795508,
2.034065659268925,
8.185159851497675
]
] |
[
[
4.075971295963568,
0,
-1.0148575174161618
],
[
-0.25268474723591017,
4.06813131853785,
-1.0148575170046503
],
[
0,
0,
8.69258861
]
] |
[
56,
56,
30,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.623769
| 4.7908
| 0.026761
| 139
| 139
|
[
"Ba",
"Zn",
"F"
] |
mp-1184593
|
mp-1184593
|
Ho2IrPd
|
# generated using pymatgen
data_Ho2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88385360
_cell_length_b 4.88385360
_cell_length_c 4.88385360
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2IrPd
_chemical_formula_sum 'Ho2 Ir1 Pd1'
_cell_volume 82.37072971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90681200
_cell_length_b 6.90681200
_cell_length_c 6.90681200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2IrPd
_chemical_formula_sum 'Ho8 Ir4 Pd4'
_cell_volume 329.48291851
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 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
|
[
[
4.229541285964083,
2.990737324613675,
7.325780399999999
],
[
1.4098470953213613,
0.9969124415378915,
2.4419268
],
[
2.8196941906427218,
1.9938248830757839,
4.883853599999999
],
[
0,
0,
0
]
] |
[
[
4.229541285964085,
0,
2.4419267999999996
],
[
1.4098470953213604,
3.987649766151566,
2.4419268
],
[
0,
0,
4.883853599999999
]
] |
[
67,
67,
77,
46
] |
[
1,
1,
1
] | -0.938394
| 0
| 0
| 225
| 225
|
[
"Ho",
"Ir",
"Pd"
] |
mp-13535
|
mp-13535
|
Tb2ZnNi2
|
# generated using pymatgen
data_Tb2ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32208292
_cell_length_b 5.32208292
_cell_length_c 5.32208292
_cell_angle_alpha 132.98094891
_cell_angle_beta 119.33522158
_cell_angle_gamma 80.11486046
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2ZnNi2
_chemical_formula_sum 'Tb2 Zn1 Ni2'
_cell_volume 92.97447452
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70221200 0.20221200 0.50000000 1
Tb Tb1 1 0.29778800 0.79778800 0.50000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.26925400 0.50000000 0.76925400 1
Ni Ni4 1 0.73074600 0.50000000 0.23074600 1
|
# generated using pymatgen
data_Tb2ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24597400
_cell_length_b 5.37547000
_cell_length_c 8.14704201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2ZnNi2
_chemical_formula_sum 'Tb4 Zn2 Ni4'
_cell_volume 185.94894939
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.00000000 0.29778800 1.0
Tb Tb1 1 0.50000000 0.00000000 0.70221200 1.0
Tb Tb2 1 0.00000000 0.50000000 0.79778800 1.0
Tb Tb3 1 0.00000000 0.50000000 0.20221200 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.23074600 0.50000000 1.0
Ni Ni7 1 0.00000000 0.76925400 0.50000000 1.0
Ni Ni8 1 0.50000000 0.73074600 0.00000000 1.0
Ni Ni9 1 0.50000000 0.26925400 0.00000000 1.0
|
[
[
1.1389827099244036,
1.3361203363866754,
2.70379249447592
],
[
3.9354692358157144,
3.150696917453894,
6.919402543405582
],
[
0,
0,
0
],
[
2.2647333506539726,
1.2080934928655884,
5.43800283419447
],
[
2.809718595086146,
3.278723760974981,
4.1851922036870315
]
] |
[
[
3.8935317034993573,
0,
1.693725511265764
],
[
1.1809202422407612,
4.486817253840569,
2.60738660721043
],
[
0,
0,
5.322082919405307
]
] |
[
65,
65,
30,
28,
28
] |
[
1,
1,
1
] | -0.457873
| 0
| 0
| 71
| 71
|
[
"Tb",
"Zn",
"Ni"
] |
mp-9575
|
mp-9575
|
LiBeSb
|
# generated using pymatgen
data_LiBeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17242521
_cell_length_b 4.17242521
_cell_length_c 6.78078700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998748
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeSb
_chemical_formula_sum 'Li2 Be2 Sb2'
_cell_volume 102.23224797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15259800 1
Li Li1 1 0.00000000 0.00000000 0.65259800 1
Be Be2 1 0.33333300 0.66666700 0.00722600 1
Be Be3 1 0.66666700 0.33333300 0.50722600 1
Sb Sb4 1 0.33333300 0.66666700 0.39017500 1
Sb Sb5 1 0.66666700 0.33333300 0.89017500 1
|
# generated using pymatgen
data_LiBeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17242521
_cell_length_b 4.17242521
_cell_length_c 6.78078700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeSb
_chemical_formula_sum 'Li2 Be2 Sb2'
_cell_volume 102.23223505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15259800 1.0
Li Li1 1 0.00000000 0.00000000 0.65259800 1.0
Be Be2 1 0.33333333 0.66666667 0.00722600 1.0
Be Be3 1 0.66666667 0.33333333 0.50722600 1.0
Sb Sb4 1 0.33333333 0.66666667 0.39017500 1.0
Sb Sb5 1 0.66666667 0.33333333 0.89017500 1.0
|
[
[
0,
0,
5.746052465374
],
[
0,
0,
2.3556589653740008
],
[
2.0862129997943053,
1.2044753331053313,
6.731789033138002
],
[
4.3770816602381987e-16,
2.408950666210663,
3.3413955331380008
],
[
2.0862129997943053,
1.2044753331053313,
4.135093432275001
],
[
4.3770816602381987e-16,
2.408950666210663,
0.7446999322750002
]
] |
[
[
4.17242599958861,
0,
1.181952089911351e-15
],
[
-2.086212999794305,
3.6134259993159943,
2.5548735890541114e-16
],
[
0,
0,
6.780787
]
] |
[
3,
3,
4,
4,
51,
51
] |
[
1,
1,
1
] | -0.308157
| 0.9076
| 0.017807
| 186
| 186
|
[
"Li",
"Be",
"Sb"
] |
mp-28865
|
mp-28865
|
Os(SCl6)2
|
# generated using pymatgen
data_Os(SCl6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44628166
_cell_length_b 8.44628166
_cell_length_c 8.44628247
_cell_angle_alpha 78.64562470
_cell_angle_beta 78.64562470
_cell_angle_gamma 78.64562177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os(SCl6)2
_chemical_formula_sum 'Os1 S2 Cl12'
_cell_volume 571.31011907
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.20866600 0.20866600 0.20866600 1
S S2 1 0.79133400 0.79133400 0.79133400 1
Cl Cl3 1 0.83559000 0.83559000 0.54055600 1
Cl Cl4 1 0.87427100 0.18191600 0.18191600 1
Cl Cl5 1 0.18191600 0.18191600 0.87427100 1
Cl Cl6 1 0.18191600 0.87427100 0.18191600 1
Cl Cl7 1 0.81808400 0.12572900 0.81808400 1
Cl Cl8 1 0.12572900 0.81808400 0.81808400 1
Cl Cl9 1 0.81808400 0.81808400 0.12572900 1
Cl Cl10 1 0.45944400 0.16441000 0.16441000 1
Cl Cl11 1 0.16441000 0.16441000 0.45944400 1
Cl Cl12 1 0.16441000 0.45944400 0.16441000 1
Cl Cl13 1 0.83559000 0.54055600 0.83559000 1
Cl Cl14 1 0.54055600 0.83559000 0.83559000 1
|
# generated using pymatgen
data_Os(SCl6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70463042
_cell_length_b 10.70463042
_cell_length_c 17.27106712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os(SCl6)2
_chemical_formula_sum 'Os3 S6 Cl36'
_cell_volume 1713.93031072
_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
Os Os0 1 0.00000000 0.00000000 0.00000000 1.0
Os Os1 1 0.66666667 0.33333333 0.33333333 1.0
Os Os2 1 0.33333333 0.66666667 0.66666667 1.0
S S3 1 0.33333333 0.66666667 0.87533267 1.0
S S4 1 0.33333333 0.66666667 0.45800067 1.0
S S5 1 0.00000000 0.00000000 0.20866600 1.0
S S6 1 0.00000000 0.00000000 0.79133400 1.0
S S7 1 0.66666667 0.33333333 0.54199933 1.0
S S8 1 0.66666667 0.33333333 0.12466733 1.0
Cl Cl9 1 0.43167800 0.86335600 0.40391200 1.0
Cl Cl10 1 0.79490333 0.89745167 0.07936767 1.0
Cl Cl11 1 0.10254833 0.20509667 0.07936767 1.0
Cl Cl12 1 0.10254833 0.89745167 0.07936767 1.0
Cl Cl13 1 0.56411833 0.43588167 0.25396567 1.0
Cl Cl14 1 0.87176333 0.43588167 0.25396567 1.0
Cl Cl15 1 0.56411833 0.12823667 0.25396567 1.0
Cl Cl16 1 0.53002267 0.76501133 0.92942133 1.0
Cl Cl17 1 0.23498867 0.46997733 0.92942133 1.0
Cl Cl18 1 0.23498867 0.76501133 0.92942133 1.0
Cl Cl19 1 0.43167800 0.56832200 0.40391200 1.0
Cl Cl20 1 0.13664400 0.56832200 0.40391200 1.0
Cl Cl21 1 0.09834467 0.19668933 0.73724533 1.0
Cl Cl22 1 0.46157000 0.23078500 0.41270100 1.0
Cl Cl23 1 0.76921500 0.53843000 0.41270100 1.0
Cl Cl24 1 0.76921500 0.23078500 0.41270100 1.0
Cl Cl25 1 0.23078500 0.76921500 0.58729900 1.0
Cl Cl26 1 0.53843000 0.76921500 0.58729900 1.0
Cl Cl27 1 0.23078500 0.46157000 0.58729900 1.0
Cl Cl28 1 0.19668933 0.09834467 0.26275467 1.0
Cl Cl29 1 0.90165533 0.80331067 0.26275467 1.0
Cl Cl30 1 0.90165533 0.09834467 0.26275467 1.0
Cl Cl31 1 0.09834467 0.90165533 0.73724533 1.0
Cl Cl32 1 0.80331067 0.90165533 0.73724533 1.0
Cl Cl33 1 0.76501133 0.53002267 0.07057867 1.0
Cl Cl34 1 0.12823667 0.56411833 0.74603433 1.0
Cl Cl35 1 0.43588167 0.87176333 0.74603433 1.0
Cl Cl36 1 0.43588167 0.56411833 0.74603433 1.0
Cl Cl37 1 0.89745167 0.10254833 0.92063233 1.0
Cl Cl38 1 0.20509667 0.10254833 0.92063233 1.0
Cl Cl39 1 0.89745167 0.79490333 0.92063233 1.0
Cl Cl40 1 0.86335600 0.43167800 0.59608800 1.0
Cl Cl41 1 0.56832200 0.13664400 0.59608800 1.0
Cl Cl42 1 0.56832200 0.43167800 0.59608800 1.0
Cl Cl43 1 0.76501133 0.23498867 0.07057867 1.0
Cl Cl44 1 0.46997733 0.23498867 0.07057867 1.0
|
[
[
0,
0,
0
],
[
7.630934911455316,
6.46375311669191,
9.315611042530021
],
[
2.0121929099896314,
1.7044200146178903,
2.4564233228959815
],
[
1.5854266451237633,
1.342929344518644,
4.42738067227367
],
[
6.945794031270016,
1.02697623962645,
8.47921248502633
],
[
7.8888885806789695,
6.682251747954448,
3.782687062288316
],
[
2.1555153672714056,
6.682251747954448,
8.47921248502633
],
[
7.487612454173543,
1.4859213833553526,
3.2928218803996723
],
[
2.6973337901749326,
7.141196891683352,
3.2928218803996727
],
[
1.7542392407659788,
1.4859213833553535,
7.989347303137687
],
[
7.655819255499755,
4.415354995168301,
9.345989253048756
],
[
8.057701176321185,
6.825243786791157,
7.344653693152334
],
[
5.614532523470426,
6.825243786791157,
9.345989253048756
],
[
4.028595297974522,
1.3429293445186432,
2.426045112377246
],
[
1.9873085659451935,
3.7528181361415003,
2.426045112377246
]
] |
[
[
8.280973219529812,
0,
1.6628759477130015
],
[
1.3621546019151358,
8.168173131309802,
1.6628759477130015
],
[
0,
0,
8.44628247
]
] |
[
76,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.820393
| 0.0541
| 0
| 166
| 166
|
[
"Cl",
"Os",
"S"
] |
mp-1227940
|
mp-1227940
|
BaGaSi
|
# generated using pymatgen
data_BaGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27208240
_cell_length_b 4.27208240
_cell_length_c 5.13248000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000618
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaSi
_chemical_formula_sum 'Ba1 Ga1 Si1'
_cell_volume 81.12171280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333300 0.66666700 0.00000000 1
Ga Ga1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_BaGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27208240
_cell_length_b 4.27208240
_cell_length_c 5.13248000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaSi
_chemical_formula_sum 'Ba1 Ga1 Si1'
_cell_volume 81.12171788
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.00000000 1.0
Ga Ga1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.1360410004709642,
1.2332440002195098,
5.132480000000001
],
[
8.191980797589783e-16,
2.46648800043902,
2.5662400000000005
],
[
0,
0,
2.56624
]
] |
[
[
4.272082000941928,
0,
1.2101823375139152e-15
],
[
-2.136041000470964,
3.69973200065853,
2.6158960184268717e-16
],
[
0,
0,
5.13248
]
] |
[
56,
31,
14
] |
[
1,
1,
1
] | -0.428512
| 0
| 0
| 187
| 187
|
[
"Ba",
"Ga",
"Si"
] |
mp-626791
|
mp-626791
|
VHO2
|
# generated using pymatgen
data_VHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15276700
_cell_length_b 4.64864300
_cell_length_c 10.07522000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VHO2
_chemical_formula_sum 'V4 H4 O8'
_cell_volume 147.66331341
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.29288600 0.65368300 1
V V1 1 0.00000000 0.70711400 0.15368300 1
V V2 1 0.50000000 0.20715400 0.36239300 1
V V3 1 0.50000000 0.79284600 0.86239300 1
H H4 1 0.00000000 0.65171700 0.43236400 1
H H5 1 0.00000000 0.34828300 0.93236400 1
H H6 1 0.50000000 0.84990700 0.59443000 1
H H7 1 0.50000000 0.15009300 0.09443000 1
O O8 1 0.00000000 0.96565000 0.30567300 1
O O9 1 0.00000000 0.03435000 0.80567300 1
O O10 1 0.50000000 0.54022600 0.70777400 1
O O11 1 0.50000000 0.45977400 0.20777400 1
O O12 1 0.00000000 0.44536900 0.45504200 1
O O13 1 0.00000000 0.55463100 0.95504200 1
O O14 1 0.50000000 0.05091600 0.56204100 1
O O15 1 0.50000000 0.94908400 0.06204100 1
|
# generated using pymatgen
data_VHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15276700
_cell_length_b 4.64864300
_cell_length_c 10.07522000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VHO2
_chemical_formula_sum 'V4 H4 O8'
_cell_volume 147.66331341
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.29288600 0.65368300 1.0
V V1 1 0.00000000 0.70711400 0.15368300 1.0
V V2 1 0.50000000 0.20715400 0.36239300 1.0
V V3 1 0.50000000 0.79284600 0.86239300 1.0
H H4 1 0.00000000 0.65171700 0.43236400 1.0
H H5 1 0.00000000 0.34828300 0.93236400 1.0
H H6 1 0.50000000 0.84990700 0.59443000 1.0
H H7 1 0.50000000 0.15009300 0.09443000 1.0
O O8 1 0.00000000 0.96565000 0.30567300 1.0
O O9 1 0.00000000 0.03435000 0.80567300 1.0
O O10 1 0.50000000 0.54022600 0.70777400 1.0
O O11 1 0.50000000 0.45977400 0.20777400 1.0
O O12 1 0.00000000 0.44536900 0.45504200 1.0
O O13 1 0.00000000 0.55463100 0.95504200 1.0
O O14 1 0.50000000 0.05091600 0.56204100 1.0
O O15 1 0.50000000 0.94908400 0.06204100 1.0
|
[
[
-8.33692057444253e-17,
1.361522453698,
6.5860000352600006
],
[
-2.0127808277201217e-16,
3.287120546302,
1.54839003526
],
[
1.5763835,
0.9629849920219999,
3.6511892014600003
],
[
1.5763834999999997,
3.685658007978,
8.68879920146
],
[
-1.8550947693006708e-16,
3.0295996700309997,
4.35616242008
],
[
-9.91378115863704e-17,
1.619043329969,
9.39377242008
],
[
1.5763834999999997,
3.9509142262009997,
5.9890130246
],
[
1.5763835,
0.697728773799,
0.9514030246000001
],
[
-2.7486965415589786e-16,
4.4889621129499995,
3.07972272306
],
[
-9.777634360539626e-18,
0.15968088705,
8.117332723059999
],
[
1.5763834999999997,
2.5113178133179996,
7.1309787602800006
],
[
1.5763834999999997,
2.1373251866820002,
2.09336876028
],
[
-1.2677307823927725e-16,
2.070361484267,
4.58464825924
],
[
-1.578742102771602e-16,
2.578281515733,
9.622258259239999
],
[
1.5763835,
0.236690306988,
5.66268672402
],
[
1.5763834999999997,
4.411952693012,
0.6250767240200004
]
] |
[
[
3.152767,
0,
1.9305130075037015e-16
],
[
-2.8464728851643746e-16,
4.648643,
2.8464728851643746e-16
],
[
0,
0,
10.07522
]
] |
[
23,
23,
23,
23,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.075192
| 0
| 0.00418
| 26
| 26
|
[
"H",
"O",
"V"
] |
mp-765238
|
mp-765238
|
Li4V3OF11
|
# generated using pymatgen
data_Li4V3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71613124
_cell_length_b 6.38520632
_cell_length_c 6.06456228
_cell_angle_alpha 100.63083849
_cell_angle_beta 97.22386061
_cell_angle_gamma 100.58811156
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3OF11
_chemical_formula_sum 'Li4 V3 O1 F11'
_cell_volume 210.90536445
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13332900 0.55660100 0.34152200 1
Li Li1 1 0.60092600 0.31758500 0.14423800 1
Li Li2 1 0.31551100 0.14779400 0.60217500 1
Li Li3 1 0.84051900 0.38028800 0.63010800 1
V V4 1 0.69562500 0.86166800 0.37947000 1
V V5 1 0.41590000 0.66145400 0.85852800 1
V V6 1 0.99160000 0.01249200 0.00352600 1
O O7 1 0.67496500 0.87905000 0.05067000 1
F F8 1 0.06092400 0.96390800 0.32880400 1
F F9 1 0.09407200 0.73056600 0.89764900 1
F F10 1 0.43358300 0.80234400 0.58162300 1
F F11 1 0.40975300 0.58979400 0.17865800 1
F F12 1 0.18603700 0.41748700 0.61140500 1
F F13 1 0.81844700 0.59808400 0.42495700 1
F F14 1 0.31284700 0.13578200 0.94440400 1
F F15 1 0.61426600 0.44632700 0.81972200 1
F F16 1 0.57973900 0.15252800 0.40180200 1
F F17 1 0.94343400 0.30275300 0.11740100 1
F F18 1 0.87852500 0.04349400 0.68333800 1
|
# generated using pymatgen
data_Li4V3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71613124
_cell_length_b 6.06456228
_cell_length_c 6.38520632
_cell_angle_alpha 100.63083849
_cell_angle_beta 100.58811156
_cell_angle_gamma 97.22386061
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3OF11
_chemical_formula_sum 'Li4 V3 O1 F11'
_cell_volume 210.90536454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86667100 0.65847800 0.44339900 1.0
Li Li1 1 0.39907400 0.85576200 0.68241500 1.0
Li Li2 1 0.68448900 0.39782500 0.85220600 1.0
Li Li3 1 0.15948100 0.36989200 0.61971200 1.0
V V4 1 0.30437500 0.62053000 0.13833200 1.0
V V5 1 0.58410000 0.14147200 0.33854600 1.0
V V6 1 0.00840000 0.99647400 0.98750800 1.0
O O7 1 0.32503500 0.94933000 0.12095000 1.0
F F8 1 0.93907600 0.67119600 0.03609200 1.0
F F9 1 0.90592800 0.10235100 0.26943400 1.0
F F10 1 0.56641700 0.41837700 0.19765600 1.0
F F11 1 0.59024700 0.82134200 0.41020600 1.0
F F12 1 0.81396300 0.38859500 0.58251300 1.0
F F13 1 0.18155300 0.57504300 0.40191600 1.0
F F14 1 0.68715300 0.05559600 0.86421800 1.0
F F15 1 0.38573400 0.18027800 0.55367300 1.0
F F16 1 0.42026100 0.59819800 0.84747200 1.0
F F17 1 0.05656600 0.88259900 0.69724700 1.0
F F18 1 0.12147500 0.31666200 0.95650600 1.0
|
[
[
4.2210930540842595,
3.8708822586713127,
1.1842081661752464
],
[
1.3994431261473732,
5.030622045755637,
2.980783196026153
],
[
3.4541759547315705,
2.3386259443078043,
4.27749204981318
],
[
0.5317704998679403,
2.1744209835779613,
3.375649749040204
],
[
1.0990377749464084,
3.647803826359134,
-0.13065851419238805
],
[
3.142602563329476,
0.8316473062103034,
1.389913837086414
],
[
-0.9342712780994035,
5.857801669649157,
5.181771754586666
],
[
0.8912733177554014,
5.580664281303912,
-0.6312049112129817
],
[
4.615396172871218,
3.945645395125046,
-1.5068085955676347
],
[
4.989423425332398,
0.6016733589539323,
0.6543640027518157
],
[
2.770509819309176,
2.4594414798005824,
0.19907570721613962
],
[
2.507508741003699,
4.82828306504031,
1.0803877808090077
],
[
4.1907561955683965,
2.2843671182763567,
2.4297833797455777
],
[
0.4537269080161117,
3.380407161170347,
1.7322731543071717
],
[
3.8062202198094175,
0.3268227185313553,
4.734276393944119
],
[
1.9898009241576133,
1.059769516716955,
2.9284768624794912
],
[
1.7721743985485328,
3.5165245085981036,
4.300613701188803
],
[
-0.5514756044564404,
5.188384138302331,
3.405207985903774
],
[
0.37065064826681277,
1.8615068655222728,
5.625620884700087
]
] |
[
[
5.618805511442211,
0,
-1.0503242249375095
],
[
-0.984942150417892,
5.878529364187282,
-1.118792707661634
],
[
0,
0,
6.38520632
]
] |
[
3,
3,
3,
3,
23,
23,
23,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.126792
| 2.1408
| 0.03692
| 1
| 1
|
[
"F",
"Li",
"O",
"V"
] |
mp-1094254
|
mp-1094254
|
Zr5Sn
|
# generated using pymatgen
data_Zr5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56650188
_cell_length_b 5.56650188
_cell_length_c 5.14705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999854
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn
_chemical_formula_sum 'Zr5 Sn1'
_cell_volume 138.11912847
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
Zr Zr2 1 0.00000000 0.32306100 0.50000000 1
Zr Zr3 1 0.67693900 0.67693900 0.50000000 1
Zr Zr4 1 0.32306100 0.00000000 0.50000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr5Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56650188
_cell_length_b 5.56650188
_cell_length_c 5.14705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn
_chemical_formula_sum 'Zr5 Sn1'
_cell_volume 138.11912659
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Zr Zr1 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr2 1 0.00000000 0.32306100 0.50000000 1.0
Zr Zr3 1 0.67693900 0.67693900 0.50000000 1.0
Zr Zr4 1 0.32306100 0.00000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
6.152168019752281e-16,
1.606910703072032,
2.7832508990530123
],
[
1.2304336039504564e-15,
3.213821406144065,
-8.189397696213114e-8
],
[
2.5735255,
1.2109686149218805e-16,
1.7983196638546797
],
[
2.5735255000000006,
1.5573905359354618,
-0.8991598716124647
],
[
2.5735255000000015,
3.2633415732806355,
1.8840910249168206
],
[
0,
0,
0
]
] |
[
[
5.147051,
0,
3.151659766099092e-16
],
[
1.8456504059256843e-15,
4.820732109216097,
-2.783251062840965
],
[
0,
0,
5.56650188
]
] |
[
40,
40,
40,
40,
40,
50
] |
[
1,
1,
1
] | -0.184715
| 0
| 0.066413
| 189
| 189
|
[
"Sn",
"Zr"
] |
mp-4291
|
mp-4291
|
Ho(NiGe)2
|
# generated using pymatgen
data_Ho(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67327311
_cell_length_b 5.67327311
_cell_length_c 5.67327311
_cell_angle_alpha 138.13482920
_cell_angle_beta 138.13482920
_cell_angle_gamma 60.69656408
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(NiGe)2
_chemical_formula_sum 'Ho1 Ni2 Ge2'
_cell_volume 80.45407966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.62799700 0.62799700 0.00000000 1
Ge Ge4 1 0.37200300 0.37200300 0.00000000 1
|
# generated using pymatgen
data_Ho(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05377200
_cell_length_b 4.05377200
_cell_length_c 9.79173000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(NiGe)2
_chemical_formula_sum 'Ho2 Ni4 Ge4'
_cell_volume 160.90815911
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87200300 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62799700 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37200300 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12799700 1.0
|
[
[
0,
0,
0
],
[
0.531063655190678,
2.809110218856053,
1.3883484950973752
],
[
2.7011738031701653,
0.9363700729520175,
1.388348495410491
],
[
2.0298354271382353,
2.3521503868145923,
-0.3667172367913614
],
[
1.202402031222609,
1.3933299049934775,
3.143414227299228
]
] |
[
[
3.7862288771599095,
0,
-1.4482880594329512
],
[
-0.5539914187990659,
3.7454802918080703,
-1.4482880600591828
],
[
0,
0,
5.67327311
]
] |
[
67,
28,
28,
32,
32
] |
[
1,
1,
1
] | -0.683193
| 0
| 0
| 139
| 139
|
[
"Ho",
"Ni",
"Ge"
] |
mp-756552
|
mp-756552
|
Mg(NiO2)4
|
# generated using pymatgen
data_Mg(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42530315
_cell_length_b 10.42529848
_cell_length_c 14.83749300
_cell_angle_alpha 18.41136805
_cell_angle_beta 18.41140775
_cell_angle_gamma 31.74818721
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)4
_chemical_formula_sum 'Mg1 Ni4 O8'
_cell_volume 139.31347590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000100 0.00000000 0.50000000 1
Ni Ni1 1 0.00000000 0.49999800 0.00000100 1
Ni Ni2 1 0.99999900 0.00000000 0.00000000 1
Ni Ni3 1 0.50000400 0.50000300 0.99999500 1
Ni Ni4 1 0.49999700 0.00000100 0.00000000 1
O O5 1 0.99999800 0.46076700 0.29108300 1
O O6 1 0.00000200 0.53923200 0.70891900 1
O O7 1 0.46077200 0.46077200 0.78737800 1
O O8 1 0.99999900 0.99999900 0.26931300 1
O O9 1 0.00000100 0.00000000 0.73068900 1
O O10 1 0.53922900 0.53922900 0.21262000 1
O O11 1 0.53923100 0.00000200 0.70891900 1
O O12 1 0.46076700 0.99999800 0.29108300 1
|
# generated using pymatgen
data_Mg(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70312152
_cell_length_b 5.70312152
_cell_length_c 14.83749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)4
_chemical_formula_sum 'Mg3 Ni12 O24'
_cell_volume 417.94237755
_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 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 1.00000000 1.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni3 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni4 1 0.66666667 0.33333333 0.33333333 1.0
Ni Ni5 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni6 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni7 1 0.83333333 0.66666667 0.66666667 1.0
Ni Ni8 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni9 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni10 1 0.83333333 0.16666667 0.66666667 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni12 1 1.00000000 1.00000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni14 1 0.50000000 0.50000000 0.00000000 1.0
O O15 1 0.48692283 0.97384567 0.26492667 1.0
O O16 1 0.17974383 0.35948767 0.06840667 1.0
O O17 1 0.64051233 0.82025617 0.06840667 1.0
O O18 1 0.00000000 0.00000000 0.26931200 1.0
O O19 1 0.66666667 0.33333333 0.06402133 1.0
O O20 1 0.02615433 0.51307717 0.26492667 1.0
O O21 1 0.17974383 0.82025617 0.06840667 1.0
O O22 1 0.48692283 0.51307717 0.26492667 1.0
O O23 1 0.15358950 0.30717900 0.59826000 1.0
O O24 1 0.84641050 0.69282100 0.40174000 1.0
O O25 1 0.30717900 0.15358950 0.40174000 1.0
O O26 1 0.66666667 0.33333333 0.60264533 1.0
O O27 1 0.33333333 0.66666667 0.39735467 1.0
O O28 1 0.69282100 0.84641050 0.59826000 1.0
O O29 1 0.84641050 0.15358950 0.40174000 1.0
O O30 1 0.15358950 0.84641050 0.59826000 1.0
O O31 1 0.82025617 0.64051233 0.93159333 1.0
O O32 1 0.51307717 0.02615433 0.73507333 1.0
O O33 1 0.97384567 0.48692283 0.73507333 1.0
O O34 1 0.33333333 0.66666667 0.93597867 1.0
O O35 1 0.00000000 0.00000000 0.73068800 1.0
O O36 1 0.35948767 0.17974383 0.93159333 1.0
O O37 1 0.51307717 0.48692283 0.73507333 1.0
O O38 1 0.82025617 0.17974383 0.93159333 1.0
|
[
[
3.3782334829022864,
2.3431215286871128,
5.707912171847961
],
[
2.5016814040642132,
0.000004686233684905461,
1.3685453007037254
],
[
6.756446696444215,
4.686228998673171,
5.474199578398835
],
[
0.8765503257539283,
2.343112156219743,
1.368565904314988
],
[
3.3782114604577838,
2.3431027837523732,
2.737106665727189
],
[
4.272062693784106,
1.364073587236373,
4.07393929339458
],
[
2.4843992686511585,
3.322169470137853,
7.341882313222624
],
[
3.9820264074442995,
1.1628888889096376,
7.341878199171173
],
[
1.8195889889374663,
1.262058966149635,
2.6154450271680596
],
[
4.936872973497796,
3.4241840912245904,
8.800376579449146
],
[
2.7744252923692225,
3.5233401097635344,
4.073968108887917
],
[
1.6766239310751723,
1.1628888889096365,
6.080708496612205
],
[
5.079829521822494,
3.5233447959972204,
5.335116781985363
]
] |
[
[
5.0033693086987565,
0,
2.737078718047999
],
[
1.7530841441989116,
4.686233684906855,
2.7371144512560197
],
[
0,
0,
5.941643992581536
]
] |
[
12,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.186564
| 0.7473
| 0.036788
| 166
| 166
|
[
"Mg",
"Ni",
"O"
] |
mp-677318
|
mp-677318
|
LiNi4O5
|
# generated using pymatgen
data_LiNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10153091
_cell_length_b 5.10153091
_cell_length_c 5.10153091
_cell_angle_alpha 99.59762802
_cell_angle_beta 99.59762802
_cell_angle_gamma 131.80089730
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi4O5
_chemical_formula_sum 'Li1 Ni4 O5'
_cell_volume 90.34883671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.39884900 0.79649200 0.19534100 1
Ni Ni2 1 0.79649200 0.60115100 0.39764300 1
Ni Ni3 1 0.20350800 0.39884900 0.60235700 1
Ni Ni4 1 0.60115100 0.20350800 0.80465900 1
O O5 1 0.30903800 0.10286100 0.41189900 1
O O6 1 0.69096200 0.89713900 0.58810100 1
O O7 1 0.10286100 0.69096200 0.79382300 1
O O8 1 0.50000000 0.50000000 0.00000000 1
O O9 1 0.89713900 0.30903800 0.20617700 1
|
# generated using pymatgen
data_LiNi4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58580600
_cell_length_b 6.58580600
_cell_length_c 4.16614800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi4O5
_chemical_formula_sum 'Li2 Ni8 O10'
_cell_volume 180.69767343
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.79649200 0.39884900 0.00000000 1.0
Ni Ni3 1 0.10115100 0.29649200 0.50000000 1.0
Ni Ni4 1 0.89884900 0.70350800 0.50000000 1.0
Ni Ni5 1 0.20350800 0.60115100 0.00000000 1.0
Ni Ni6 1 0.29649200 0.89884900 0.50000000 1.0
Ni Ni7 1 0.60115100 0.79649200 0.00000000 1.0
Ni Ni8 1 0.39884900 0.20350800 0.00000000 1.0
Ni Ni9 1 0.70350800 0.10115100 0.50000000 1.0
O O10 1 0.10286100 0.30903800 0.00000000 1.0
O O11 1 0.89713900 0.69096200 0.00000000 1.0
O O12 1 0.19096200 0.60286100 0.50000000 1.0
O O13 1 0.00000000 0.00000000 0.50000000 1.0
O O14 1 0.80903800 0.39713900 0.50000000 1.0
O O15 1 0.60286100 0.80903800 0.50000000 1.0
O O16 1 0.39713900 0.19096200 0.50000000 1.0
O O17 1 0.69096200 0.10286100 0.00000000 1.0
O O18 1 0.50000000 0.50000000 0.00000000 1.0
O O19 1 0.30903800 0.89713900 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.6576290679828913,
0.9096772681450914,
4.26173281257756
],
[
1.5300653661289583,
1.851770995013943,
1.6809550850933566
],
[
4.174458038314498,
2.805097087698296,
5.9722788527470785
],
[
3.0468943364605647,
3.7471908145671473,
3.3915011252628737
],
[
3.4109684288369824,
1.9181593064010884,
2.577586198538677
],
[
2.2935549756064746,
2.73870877631115,
5.075647739301757
],
[
4.921294242469584,
3.696728992022877,
4.302670532960633
],
[
3.803015603211966,
4.656868082712239,
1.7011353520052994
],
[
0.7832291619738732,
0.9601390906893612,
3.350563404879801
]
] |
[
[
3.8030156024629806,
0,
1.7011353516702692
],
[
1.9015078019804754,
4.656868082712239,
0.8505676761701648
],
[
0,
0,
5.10153091
]
] |
[
3,
28,
28,
28,
28,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.315416
| 0
| 0.0147
| 87
| 87
|
[
"Li",
"Ni",
"O"
] |
mp-510596
|
mp-510596
|
EuCuSeO
|
# generated using pymatgen
data_EuCuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02216300
_cell_length_b 4.02216300
_cell_length_c 8.99274000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCuSeO
_chemical_formula_sum 'Eu2 Cu2 Se2 O2'
_cell_volume 145.48270599
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.62498800 1
Eu Eu1 1 0.00000000 0.50000000 0.37501200 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.50000000 0.00000000 0.16401900 1
Se Se5 1 0.00000000 0.50000000 0.83598100 1
O O6 1 0.00000000 0.00000000 0.50000000 1
O O7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_EuCuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02216300
_cell_length_b 4.02216300
_cell_length_c 8.99274000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCuSeO
_chemical_formula_sum 'Eu2 Cu2 Se2 O2'
_cell_volume 145.48270599
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.62498800 1.0
Eu Eu1 1 0.00000000 0.50000000 0.37501200 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.50000000 0.00000000 0.16401900 1.0
Se Se5 1 0.00000000 0.50000000 0.83598100 1.0
O O6 1 0.00000000 0.00000000 0.50000000 1.0
O O7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.0110815,
0,
5.62035458712
],
[
-1.2314322608997289e-16,
2.0110815,
3.37238541288
],
[
0,
0,
0
],
[
2.0110815,
2.0110815,
2.4628645217994577e-16
],
[
2.0110815,
0,
1.4749802220600001
],
[
-1.2314322608997289e-16,
2.0110815,
7.517759777939999
],
[
0,
0,
4.49637
],
[
2.0110815,
2.0110815,
4.49637
]
] |
[
[
4.022163,
0,
2.4628645217994577e-16
],
[
-2.4628645217994577e-16,
4.022163,
2.4628645217994577e-16
],
[
0,
0,
8.99274
]
] |
[
63,
63,
29,
29,
34,
34,
8,
8
] |
[
1,
1,
1
] | -1.901449
| 0
| 0
| 129
| 129
|
[
"Cu",
"Eu",
"O",
"Se"
] |
mp-755802
|
mp-755802
|
K2MgO2
|
# generated using pymatgen
data_K2MgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57047800
_cell_length_b 6.11355900
_cell_length_c 10.45099000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgO2
_chemical_formula_sum 'K8 Mg4 O8'
_cell_volume 355.91312466
_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 0.94295600 0.37704700 0.15576200 1
K K1 1 0.44295600 0.62295300 0.15576200 1
K K2 1 0.44295600 0.12295300 0.34423800 1
K K3 1 0.94295600 0.87704700 0.34423800 1
K K4 1 0.05704400 0.12295300 0.65576200 1
K K5 1 0.55704400 0.87704700 0.65576200 1
K K6 1 0.55704400 0.37704700 0.84423800 1
K K7 1 0.05704400 0.62295300 0.84423800 1
Mg Mg8 1 0.25000000 0.01206200 0.00000000 1
Mg Mg9 1 0.75000000 0.98793800 0.00000000 1
Mg Mg10 1 0.75000000 0.48793800 0.50000000 1
Mg Mg11 1 0.25000000 0.51206200 0.50000000 1
O O12 1 0.00665900 0.82062800 0.09358100 1
O O13 1 0.50665900 0.17937200 0.09358100 1
O O14 1 0.00665900 0.32062800 0.40641900 1
O O15 1 0.50665900 0.67937200 0.40641900 1
O O16 1 0.49334100 0.32062800 0.59358100 1
O O17 1 0.99334100 0.67937200 0.59358100 1
O O18 1 0.99334100 0.17937200 0.90641900 1
O O19 1 0.49334100 0.82062800 0.90641900 1
|
# generated using pymatgen
data_K2MgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57047800
_cell_length_b 6.11355900
_cell_length_c 10.45099000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgO2
_chemical_formula_sum 'K8 Mg4 O8'
_cell_volume 355.91312466
_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 0.94295600 0.37704700 0.84423800 1.0
K K1 1 0.44295600 0.62295300 0.84423800 1.0
K K2 1 0.44295600 0.12295300 0.65576200 1.0
K K3 1 0.94295600 0.87704700 0.65576200 1.0
K K4 1 0.05704400 0.12295300 0.34423800 1.0
K K5 1 0.55704400 0.87704700 0.34423800 1.0
K K6 1 0.55704400 0.37704700 0.15576200 1.0
K K7 1 0.05704400 0.62295300 0.15576200 1.0
Mg Mg8 1 0.25000000 0.01206200 0.00000000 1.0
Mg Mg9 1 0.75000000 0.98793800 0.00000000 1.0
Mg Mg10 1 0.75000000 0.48793800 0.50000000 1.0
Mg Mg11 1 0.25000000 0.51206200 0.50000000 1.0
O O12 1 0.00665900 0.82062800 0.90641900 1.0
O O13 1 0.50665900 0.17937200 0.90641900 1.0
O O14 1 0.00665900 0.32062800 0.59358100 1.0
O O15 1 0.50665900 0.67937200 0.59358100 1.0
O O16 1 0.49334100 0.32062800 0.40641900 1.0
O O17 1 0.99334100 0.67937200 0.40641900 1.0
O O18 1 0.99334100 0.17937200 0.09358100 1.0
O O19 1 0.49334100 0.82062800 0.09358100 1.0
|
[
[
5.252715652968,
2.3050990802730005,
1.6278671043800004
],
[
2.4674766529679997,
3.808459919727,
1.6278671043800004
],
[
2.467476652968,
0.7516804197270001,
3.5976278956199996
],
[
5.252715652968,
5.361878580273,
3.59762789562
],
[
0.3177623470319999,
0.7516804197270001,
6.853362104379999
],
[
3.103001347031999,
5.361878580273,
6.8533621043799995
],
[
3.1030013470319995,
2.3050990802730005,
8.82312289562
],
[
0.31776234703199974,
3.808459919727,
8.82312289562
],
[
1.3926195,
0.073741748658,
8.978873047813679e-17
],
[
4.177858499999999,
6.039817251342,
6.256521951803253e-16
],
[
4.177858499999999,
2.983037751342,
5.225495
],
[
1.3926194999999997,
3.1305212486580003,
5.225495
],
[
0.037093813001999695,
5.0169576950520005,
0.9780140951900002
],
[
2.822332813002,
1.0966013049480001,
0.9780140951900002
],
[
0.03709381300199988,
1.9601781950520003,
4.24748090481
],
[
2.8223328130019993,
4.153380804948,
4.24748090481
],
[
2.748145186998,
1.9601781950520003,
6.20350909519
],
[
5.533384186998,
4.153380804948,
6.20350909519
],
[
5.533384186998,
1.0966013049480001,
9.47297590481
],
[
2.7481451869979994,
5.0169576950520005,
9.47297590481
]
] |
[
[
5.570478,
0,
3.4109340262103746e-16
],
[
-3.743475230374247e-16,
6.113559,
3.743475230374247e-16
],
[
0,
0,
10.45099
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.979675
| 2.5286
| 0
| 60
| 60
|
[
"K",
"Mg",
"O"
] |
mp-1219327
|
mp-1219327
|
Si5GeW10
|
# generated using pymatgen
data_Si5GeW10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01332300
_cell_length_b 7.31110798
_cell_length_c 7.31110798
_cell_angle_alpha 96.75076113
_cell_angle_beta 110.05100425
_cell_angle_gamma 69.94899575
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si5GeW10
_chemical_formula_sum 'Si5 Ge1 W10'
_cell_volume 236.47318461
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33134100 0.50000000 0.16268300 1
Si Si1 1 0.66865900 0.50000000 0.83731700 1
Si Si2 1 0.83134100 0.83731700 0.50000000 1
Si Si3 1 0.16865900 0.16268300 0.50000000 1
Si Si4 1 0.25000000 0.00000000 0.00000000 1
Ge Ge5 1 0.75000000 0.00000000 0.00000000 1
W W6 1 0.42198900 0.84781800 0.69742200 1
W W7 1 0.57238500 0.15218200 0.30257800 1
W W8 1 0.92761500 0.30257800 0.15218200 1
W W9 1 0.07801100 0.69742200 0.84781800 1
W W10 1 0.72456700 0.69742200 0.15218200 1
W W11 1 0.26980700 0.30257800 0.84781800 1
W W12 1 0.77543300 0.15218200 0.69742200 1
W W13 1 0.23019300 0.84781800 0.30257800 1
W W14 1 0.25000000 0.50000000 0.50000000 1
W W15 1 0.75000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Si5GeW10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71277000
_cell_length_b 9.71277000
_cell_length_c 5.01332300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si5GeW10
_chemical_formula_sum 'Si10 Ge2 W20'
_cell_volume 472.94636911
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33134150 0.16865850 0.25000000 1.0
Si Si1 1 0.66865850 0.83134150 0.25000000 1.0
Si Si2 1 0.66865850 0.16865850 0.75000000 1.0
Si Si3 1 0.33134150 0.83134150 0.75000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.83134150 0.66865850 0.75000000 1.0
Si Si6 1 0.16865850 0.33134150 0.75000000 1.0
Si Si7 1 0.16865850 0.66865850 0.25000000 1.0
Si Si8 1 0.83134150 0.33134150 0.25000000 1.0
Si Si9 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge10 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.77262000 0.07519800 0.24718700 1.0
W W13 1 0.22738000 0.92480200 0.24718700 1.0
W W14 1 0.22738000 0.07519800 0.75281300 1.0
W W15 1 0.77262000 0.92480200 0.75281300 1.0
W W16 1 0.42480200 0.27262000 0.74718700 1.0
W W17 1 0.57519800 0.72738000 0.74718700 1.0
W W18 1 0.42480200 0.72738000 0.25281300 1.0
W W19 1 0.57519800 0.27262000 0.25281300 1.0
W W20 1 0.50000000 0.00000000 0.00000000 1.0
W W21 1 0.50000000 0.00000000 0.50000000 1.0
W W22 1 0.27262000 0.57519800 0.74718700 1.0
W W23 1 0.72738000 0.42480200 0.74718700 1.0
W W24 1 0.72738000 0.57519800 0.25281300 1.0
W W25 1 0.27262000 0.42480200 0.25281300 1.0
W W26 1 0.92480200 0.77262000 0.24718700 1.0
W W27 1 0.07519800 0.22738000 0.24718700 1.0
W W28 1 0.92480200 0.22738000 0.75281300 1.0
W W29 1 0.07519800 0.77262000 0.75281300 1.0
W W30 1 0.00000000 0.50000000 0.50000000 1.0
W W31 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.9716504278619897,
3.433982765147154,
1.9090036948966833
],
[
5.092530353102722,
3.433982765147154,
7.980381039900971
],
[
3.532087877345165,
5.750664293929439,
4.94469145027129
],
[
3.5320929036195454,
1.1173012363648689,
4.9446932845263625
],
[
1.1773635417637713,
0,
7.7408210865777605
],
[
3.5320906252913136,
0,
8.600246614290384
],
[
5.408694685812234,
5.82278479996306,
7.0729868283504445
],
[
1.628990706008626,
1.0451807303312484,
2.8067276504093863
],
[
4.364354642505573,
2.0780952742253915,
2.7055161227946947
],
[
2.726321527602991,
4.789870256068917,
7.193538868040781
],
[
4.337859067935904,
4.789870256068917,
2.6958457992141995
],
[
2.6998263238849556,
2.0780952742253915,
7.183868679545632
],
[
0.7257362345841294,
1.0451807303312484,
5.363806147959673
],
[
6.364939935524435,
5.82278479996306,
4.535248842875802
],
[
4.709453932246127,
3.433982765147154,
5.374405131255138
],
[
2.3547268487185837,
3.433982765147154,
4.514979603542514
]
] |
[
[
4.709454167055085,
0,
1.7188510554252474
],
[
2.354726613909627,
6.867965530294308,
0.8594253566509572
],
[
0,
0,
7.311108322721449
]
] |
[
14,
14,
14,
14,
14,
32,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] |
[
1,
1,
1
] | -0.101471
| 0
| 0.060717
| 97
| 97
|
[
"Ge",
"Si",
"W"
] |
mp-22921
|
mp-22921
|
TbBi
|
# generated using pymatgen
data_TbBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49268920
_cell_length_b 4.49268920
_cell_length_c 4.49268920
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBi
_chemical_formula_sum 'Tb1 Bi1'
_cell_volume 64.12156731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TbBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35362200
_cell_length_b 6.35362200
_cell_length_c 6.35362200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbBi
_chemical_formula_sum 'Tb4 Bi4'
_cell_volume 256.48626903
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.5938553190053244,
1.834132685485459,
4.492689199999999
]
] |
[
[
3.8907829785079864,
0,
2.2463446000000005
],
[
1.2969276595026609,
3.6682653709709196,
2.246344600000001
],
[
0,
0,
4.492689199999999
]
] |
[
65,
83
] |
[
1,
1,
1
] | -0.870746
| 0
| 0
| 225
| 225
|
[
"Tb",
"Bi"
] |
mp-1101152
|
mp-1101152
|
Li2MnCrO4
|
# generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84955268
_cell_length_b 6.00950232
_cell_length_c 5.90577809
_cell_angle_alpha 60.73582875
_cell_angle_beta 90.00003248
_cell_angle_gamma 119.12374750
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCrO4
_chemical_formula_sum 'Li4 Mn2 Cr2 O8'
_cell_volume 150.30449138
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000100 1
Li Li1 1 0.00000000 0.00000000 0.00000100 1
Li Li2 1 0.50000000 0.50000000 0.50000100 1
Li Li3 1 0.00000000 0.50000000 0.50000100 1
Mn Mn4 1 0.00000000 0.49999900 0.00000100 1
Mn Mn5 1 0.50000200 0.50000300 0.00000000 1
Cr Cr6 1 0.00000000 0.99999800 0.50000300 1
Cr Cr7 1 0.49999800 0.99999900 0.49998800 1
O O8 1 0.73658500 0.47357500 0.23923000 1
O O9 1 0.23698700 0.47357500 0.23923100 1
O O10 1 0.26341600 0.52642500 0.76077100 1
O O11 1 0.76301300 0.52642500 0.76077100 1
O O12 1 0.75548100 0.01096500 0.73074300 1
O O13 1 0.25573000 0.01146100 0.73048600 1
O O14 1 0.24451900 0.98903500 0.26925800 1
O O15 1 0.74427100 0.98853900 0.26951500 1
|
# generated using pymatgen
data_Li2MnCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24972440
_cell_length_b 2.92477634
_cell_length_c 5.26682249
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.67132512
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnCrO4
_chemical_formula_sum 'Li2 Mn1 Cr1 O4'
_cell_volume 75.15224576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.21280400 0.00000000 0.73923000 1.0
O O5 1 0.78719600 0.00000000 0.26077000 1.0
O O6 1 0.24182600 0.50000000 0.23061400 1.0
O O7 1 0.75817400 0.50000000 0.76938600 1.0
|
[
[
2.555010753310007,
0.000004894550319755599,
-1.423459409145679
],
[
-0.0000016084046132159157,
0.000004894550319755599,
-0.0000028869753403675233
],
[
-0.8042039150125712,
2.44728005442812,
1.561244360805862
],
[
1.750808446702049,
2.447280054428119,
0.13778783863552357
],
[
2.55501586333473,
0.000004894550319843522,
1.581278671376077
],
[
5.110019613404517,
1.8055026121902436e-16,
0.1578066921278241
],
[
-0.8041969117723511,
2.447289843528759,
-1.4434900059962001
],
[
1.7508242459372978,
2.4472164252739628,
-2.8669006922671354
],
[
0.9592089668894814,
1.1709232729951318,
1.7241174479112482
],
[
3.5162739501383062,
1.1709281675454517,
0.2995135797217447
],
[
2.5424146449439537,
3.723631941310786,
-1.4485417305779054
],
[
-0.014657056734208385,
3.7236319413107863,
-0.02393790245069732
],
[
2.6291647547134054,
3.5766583843091655,
1.7143666659124293
],
[
0.07330357687769601,
3.5754004848769876,
3.1362876312285723
],
[
0.8724537470953045,
1.3178968299967535,
-1.43878810166604
],
[
3.42832003495574,
1.3191547294289305,
-2.8607119138952286
]
] |
[
[
5.11002472342924,
0,
-2.846913044340677
],
[
-1.6084046132159158,
4.894550319755599,
-2.8869753403675236
],
[
0,
0,
6.009469835929929
]
] |
[
3,
3,
3,
3,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.260455
| 0.8481
| 0.023791
| 10
| 10
|
[
"Cr",
"Li",
"Mn",
"O"
] |
mp-1220924
|
mp-1220924
|
NaPrTi2O6
|
# generated using pymatgen
data_NaPrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48416500
_cell_length_b 5.51320600
_cell_length_c 7.75354200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrTi2O6
_chemical_formula_sum 'Na2 Pr2 Ti4 O12'
_cell_volume 234.43091176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.49668700 0.76581200 0.50000000 1
Na Na1 1 0.99668700 0.23418800 0.00000000 1
Pr Pr2 1 0.00895500 0.27970800 0.50000000 1
Pr Pr3 1 0.50895500 0.72029200 0.00000000 1
Ti Ti4 1 0.50073700 0.24624900 0.75063900 1
Ti Ti5 1 0.00073700 0.75375100 0.25063900 1
Ti Ti6 1 0.50073700 0.24624900 0.24936100 1
Ti Ti7 1 0.00073700 0.75375100 0.74936100 1
O O8 1 0.27176100 0.52269400 0.71556900 1
O O9 1 0.21794800 0.03181700 0.28688400 1
O O10 1 0.71794800 0.96818300 0.21311600 1
O O11 1 0.77176100 0.47730600 0.78443100 1
O O12 1 0.71794800 0.96818300 0.78688400 1
O O13 1 0.77176100 0.47730600 0.21556900 1
O O14 1 0.27176100 0.52269400 0.28443100 1
O O15 1 0.21794800 0.03181700 0.71311600 1
O O16 1 0.57490800 0.24104200 0.50000000 1
O O17 1 0.93855900 0.73807900 0.50000000 1
O O18 1 0.43855900 0.26192100 0.00000000 1
O O19 1 0.07490800 0.75895800 0.00000000 1
|
# generated using pymatgen
data_NaPrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48416500
_cell_length_b 5.51320600
_cell_length_c 7.75354200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrTi2O6
_chemical_formula_sum 'Na2 Pr2 Ti4 O12'
_cell_volume 234.43091176
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.49668700 0.76581200 0.50000000 1.0
Na Na1 1 0.99668700 0.23418800 0.00000000 1.0
Pr Pr2 1 0.00895500 0.27970800 0.50000000 1.0
Pr Pr3 1 0.50895500 0.72029200 0.00000000 1.0
Ti Ti4 1 0.50073700 0.24624900 0.24936100 1.0
Ti Ti5 1 0.00073700 0.75375100 0.74936100 1.0
Ti Ti6 1 0.50073700 0.24624900 0.75063900 1.0
Ti Ti7 1 0.00073700 0.75375100 0.25063900 1.0
O O8 1 0.27176100 0.52269400 0.28443100 1.0
O O9 1 0.21794800 0.03181700 0.71311600 1.0
O O10 1 0.71794800 0.96818300 0.78688400 1.0
O O11 1 0.77176100 0.47730600 0.21556900 1.0
O O12 1 0.71794800 0.96818300 0.21311600 1.0
O O13 1 0.77176100 0.47730600 0.78443100 1.0
O O14 1 0.27176100 0.52269400 0.71556900 1.0
O O15 1 0.21794800 0.03181700 0.28688400 1.0
O O16 1 0.57490800 0.24104200 0.50000000 1.0
O O17 1 0.93855900 0.73807900 0.50000000 1.0
O O18 1 0.43855900 0.26192100 0.00000000 1.0
O O19 1 0.07490800 0.75895800 0.00000000 1.0
|
[
[
2.7239134613549996,
4.222079313272,
3.8767710000000006
],
[
5.4659959613549995,
1.291126686728,
4.1375443112104664e-16
],
[
0.0491106975749999,
1.5420878238480002,
3.876771
],
[
2.7911931975749997,
3.9711181761520002,
4.140721489336256e-16
],
[
2.7461243296049997,
1.357621464294,
5.820111013338
],
[
0.004041829604999746,
4.155584535706,
1.9433400133380003
],
[
2.7461243296049997,
1.357621464294,
1.9334309866620003
],
[
0.004041829604999746,
4.155584535706,
5.810201986662001
],
[
1.4903821645649997,
2.881719696964,
5.548194295398001
],
[
1.19526279342,
0.175413675302,
2.224367143128
],
[
3.9373452934199995,
5.337792324698,
1.6524038568720008
],
[
4.232464664565,
2.631486303036,
6.082118704602
],
[
3.9373452934199995,
5.337792324698,
6.101138143128001
],
[
4.232464664565,
2.631486303036,
1.6714232953980006
],
[
1.4903821645649997,
2.881719696964,
2.2053477046020005
],
[
1.19526279342,
0.175413675302,
5.529174856872
],
[
3.1528903318199997,
1.328914200652,
3.8767710000000006
],
[
5.147212418235,
4.069181571274,
3.8767710000000006
],
[
2.4051299182349997,
1.4440244287260002,
2.3569272752149547e-16
],
[
0.41080783181999975,
4.184291799348,
2.8136870275365375e-16
]
] |
[
[
5.484165,
0,
3.358082556622972e-16
],
[
-3.3758650404699915e-16,
5.513206,
3.3758650404699915e-16
],
[
0,
0,
7.753542
]
] |
[
11,
11,
59,
59,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.40118
| 2.119
| 0.009985
| 31
| 31
|
[
"Na",
"O",
"Pr",
"Ti"
] |
mp-1219014
|
mp-1219014
|
SmGa3Cu
|
# generated using pymatgen
data_SmGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09064088
_cell_length_b 6.09064088
_cell_length_c 6.09064088
_cell_angle_alpha 140.11330056
_cell_angle_beta 140.11330056
_cell_angle_gamma 57.68130826
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3Cu
_chemical_formula_sum 'Sm1 Ga3 Cu1'
_cell_volume 92.10341502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.61565200 0.61565200 0.00000000 1
Ga Ga2 1 0.38434800 0.38434800 0.00000000 1
Ga Ga3 1 0.75000000 0.25000000 0.50000000 1
Cu Cu4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_SmGa3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15492400
_cell_length_b 4.15492400
_cell_length_c 10.67037199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3Cu
_chemical_formula_sum 'Sm2 Ga6 Cu2'
_cell_volume 184.20682970
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.88434800 1.0
Ga Ga3 1 0.00000000 0.00000000 0.61565200 1.0
Ga Ga4 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.38434800 1.0
Ga Ga6 1 0.50000000 0.50000000 0.11565200 1.0
Ga Ga7 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.087995968661649,
2.3836532809637236,
-0.33622260932395726
],
[
1.3035238650457848,
1.4881010233570997,
3.592450204819924
],
[
2.8007572432203083,
0.9679385760802057,
1.6281137978570972
],
[
0.5907625904871255,
2.9038157282406183,
1.6281137976388687
]
] |
[
[
3.9057545695869,
0,
-1.4172066420337888
],
[
-0.5142347358794659,
3.8717543043208242,
-1.4172066424702445
],
[
0,
0,
6.09064088
]
] |
[
62,
31,
31,
31,
29
] |
[
1,
1,
1
] | -0.494363
| 0
| 0
| 119
| 119
|
[
"Cu",
"Ga",
"Sm"
] |
mp-20782
|
mp-20782
|
LiInTe2
|
# generated using pymatgen
data_LiInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87941571
_cell_length_b 7.87941571
_cell_length_c 7.87941571
_cell_angle_alpha 130.95088918
_cell_angle_beta 130.95088918
_cell_angle_gamma 71.89111743
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInTe2
_chemical_formula_sum 'Li2 In2 Te4'
_cell_volume 272.94144160
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.75000000 0.25000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.87500000 0.86739100 0.49239100 1
Te Te5 1 0.13260900 0.62500000 0.00760900 1
Te Te6 1 0.61739100 0.12500000 0.99239100 1
Te Te7 1 0.37500000 0.38260900 0.50760900 1
|
# generated using pymatgen
data_LiInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54122600
_cell_length_b 6.54122600
_cell_length_c 12.75795801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInTe2
_chemical_formula_sum 'Li4 In4 Te8'
_cell_volume 545.88288403
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.25000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.75000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.25000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.75000000 1.0
Te Te8 1 0.25760900 0.25000000 0.12500000 1.0
Te Te9 1 0.75000000 0.25760900 0.87500000 1.0
Te Te10 1 0.25000000 0.74239100 0.87500000 1.0
Te Te11 1 0.74239100 0.75000000 0.12500000 1.0
Te Te12 1 0.75760900 0.75000000 0.62500000 1.0
Te Te13 1 0.25000000 0.75760900 0.37500000 1.0
Te Te14 1 0.75000000 0.24239100 0.37500000 1.0
Te Te15 1 0.24239100 0.25000000 0.62500000 1.0
|
[
[
0.5586957515377294,
4.365555752404909,
1.224554904764649
],
[
2.3561635789153472,
2.910370501603272,
5.164262760073286
],
[
4.1536314062929645,
1.455185250801636,
1.224554905381924
],
[
0,
0,
0
],
[
4.733246484296735,
2.227067894495853,
-1.4447468584004435
],
[
0.6343228087978362,
0.7275926254008181,
5.210113946227025
],
[
2.8999225595751845,
3.63796312700409,
2.5362801938829036
],
[
1.157162462991632,
5.0488583595123275,
-1.4034276614163406
]
] |
[
[
5.951099233670582,
0,
-2.7151529493094384
],
[
-1.2387720758398877,
5.820741003206544,
-2.7151529505439886
],
[
0,
0,
7.87941571
]
] |
[
3,
3,
49,
49,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.838971
| 1.7492
| 0
| 122
| 122
|
[
"In",
"Li",
"Te"
] |
mp-1215947
|
mp-1215947
|
YLu(BIr)8
|
# generated using pymatgen
data_YLu(BIr)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39752700
_cell_length_b 5.39752700
_cell_length_c 7.45430100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLu(BIr)8
_chemical_formula_sum 'Y1 Lu1 B8 Ir8'
_cell_volume 217.16837030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1
B B2 1 0.32714300 0.00000000 0.15310900 1
B B3 1 0.67285700 0.00000000 0.15310900 1
B B4 1 0.50000000 0.82774800 0.65355500 1
B B5 1 0.50000000 0.17225200 0.65355500 1
B B6 1 0.17225200 0.50000000 0.34644500 1
B B7 1 0.82774800 0.50000000 0.34644500 1
B B8 1 0.00000000 0.67285700 0.84689100 1
B B9 1 0.00000000 0.32714300 0.84689100 1
Ir Ir10 1 0.75073500 0.00000000 0.85684400 1
Ir Ir11 1 0.24926500 0.00000000 0.85684400 1
Ir Ir12 1 0.50000000 0.25152900 0.35359300 1
Ir Ir13 1 0.50000000 0.74847100 0.35359300 1
Ir Ir14 1 0.74847100 0.50000000 0.64640700 1
Ir Ir15 1 0.25152900 0.50000000 0.64640700 1
Ir Ir16 1 0.00000000 0.24926500 0.14315600 1
Ir Ir17 1 0.00000000 0.75073500 0.14315600 1
|
# generated using pymatgen
data_YLu(BIr)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39752700
_cell_length_b 5.39752700
_cell_length_c 7.45430100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLu(BIr)8
_chemical_formula_sum 'Y1 Lu1 B8 Ir8'
_cell_volume 217.16837030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1.0
B B2 1 0.32714300 0.00000000 0.15310900 1.0
B B3 1 0.67285700 0.00000000 0.15310900 1.0
B B4 1 0.50000000 0.82774800 0.65355500 1.0
B B5 1 0.50000000 0.17225200 0.65355500 1.0
B B6 1 0.17225200 0.50000000 0.34644500 1.0
B B7 1 0.82774800 0.50000000 0.34644500 1.0
B B8 1 0.00000000 0.67285700 0.84689100 1.0
B B9 1 0.00000000 0.32714300 0.84689100 1.0
Ir Ir10 1 0.75073500 0.00000000 0.85684400 1.0
Ir Ir11 1 0.24926500 0.00000000 0.85684400 1.0
Ir Ir12 1 0.50000000 0.25152900 0.35359300 1.0
Ir Ir13 1 0.50000000 0.74847100 0.35359300 1.0
Ir Ir14 1 0.74847100 0.50000000 0.64640700 1.0
Ir Ir15 1 0.25152900 0.50000000 0.64640700 1.0
Ir Ir16 1 0.00000000 0.24926500 0.14315600 1.0
Ir Ir17 1 0.00000000 0.75073500 0.14315600 1.0
|
[
[
0,
0,
3.7271505
],
[
2.6987635,
2.6987635,
3.305032081930708e-16
],
[
1.7657631753610001,
0,
1.141320571809
],
[
3.6317638246390005,
0,
1.1413205718090003
],
[
2.6987634999999996,
4.4677921791960005,
4.871795690055
],
[
2.6987635,
0.9297348208039999,
4.871795690055
],
[
0.9297348208039998,
2.6987635,
2.582505309945
],
[
4.4677921791960005,
2.6987635,
2.5825053099450006
],
[
-2.2238139715516506e-16,
3.6317638246390005,
6.312980428191
],
[
-1.0812181103790577e-16,
1.7657631753610001,
6.312980428191
],
[
4.052112432345,
0,
6.387173086044001
],
[
1.345414567655,
0,
6.387173086044
],
[
2.6987635,
1.357634568783,
2.6357886534930004
],
[
2.6987634999999996,
4.039892431217,
2.6357886534930004
],
[
4.039892431217,
2.6987635,
4.818512346507
],
[
1.3576345687829998,
2.6987635,
4.818512346507
],
[
-8.23828821902458e-17,
1.345414567655,
1.0671279139560002
],
[
-2.4812032600282505e-16,
4.052112432345,
1.0671279139560004
]
] |
[
[
5.397527,
0,
3.305032081930708e-16
],
[
-3.305032081930708e-16,
5.397527,
3.305032081930708e-16
],
[
0,
0,
7.454301
]
] |
[
39,
71,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.507097
| 0
| 0.026723
| 115
| 115
|
[
"B",
"Ir",
"Lu",
"Y"
] |
mp-560262
|
mp-560262
|
Zn(InS2)2
|
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92475875
_cell_length_b 3.92475875
_cell_length_c 25.30956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001268
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 337.63013894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.91188900 1
Zn Zn1 1 0.00000000 0.00000000 0.41188900 1
In In2 1 0.66666700 0.33333300 0.59735500 1
In In3 1 0.33333300 0.66666700 0.09735500 1
In In4 1 0.33333300 0.66666700 0.75556200 1
In In5 1 0.66666700 0.33333300 0.25556200 1
S S6 1 0.33333300 0.66666700 0.93172300 1
S S7 1 0.66666700 0.33333300 0.43172300 1
S S8 1 0.66666700 0.33333300 0.69435800 1
S S9 1 0.00000000 0.00000000 0.80514000 1
S S10 1 0.00000000 0.00000000 0.05447300 1
S S11 1 0.33333300 0.66666700 0.19435800 1
S S12 1 0.00000000 0.00000000 0.30514000 1
S S13 1 0.00000000 0.00000000 0.55447300 1
|
# generated using pymatgen
data_Zn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92475875
_cell_length_b 3.92475875
_cell_length_c 25.30956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InS2)2
_chemical_formula_sum 'Zn2 In4 S8'
_cell_volume 337.63018172
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.91188900 1.0
Zn Zn1 1 0.00000000 0.00000000 0.41188900 1.0
In In2 1 0.66666667 0.33333333 0.59735500 1.0
In In3 1 0.33333333 0.66666667 0.09735500 1.0
In In4 1 0.33333333 0.66666667 0.75556200 1.0
In In5 1 0.66666667 0.33333333 0.25556200 1.0
S S6 1 0.33333333 0.66666667 0.93172300 1.0
S S7 1 0.66666667 0.33333333 0.43172300 1.0
S S8 1 0.66666667 0.33333333 0.69435800 1.0
S S9 1 0.00000000 0.00000000 0.80514000 1.0
S S10 1 0.00000000 0.00000000 0.05447300 1.0
S S11 1 0.33333333 0.66666667 0.19435800 1.0
S S12 1 0.00000000 0.00000000 0.30514000 1.0
S S13 1 0.00000000 0.00000000 0.55447300 1.0
|
[
[
0,
0,
2.2300511698260013
],
[
0,
0,
14.884834169826002
],
[
-6.633493013326069e-16,
2.2659606655800792,
10.190770202070002
],
[
1.9623789988940206,
1.1329803327900396,
22.84555320207
],
[
1.9623789988940206,
1.1329803327900396,
6.186619693907999
],
[
-6.633493013326069e-16,
2.2659606655800792,
18.841402693907998
],
[
1.9623789988940206,
1.1329803327900396,
1.7280612377820017
],
[
-6.633493013326069e-16,
2.2659606655800792,
14.382844237781999
],
[
-6.633493013326069e-16,
2.2659606655800792,
7.735666371371997
],
[
0,
0,
4.9318220307599985
],
[
0,
0,
23.930878011282
],
[
1.9623789988940206,
1.1329803327900396,
20.390449371372
],
[
0,
0,
17.58660503076
],
[
0,
0,
11.276095011282
]
] |
[
[
3.924757997788042,
0,
1.1117934550161577e-15
],
[
-1.9623789988940226,
3.398940998370118,
2.4032216203065333e-16
],
[
0,
0,
25.309566
]
] |
[
30,
30,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.848908
| 0.1306
| 0.059375
| 186
| 186
|
[
"In",
"S",
"Zn"
] |
mp-757956
|
mp-757956
|
LiP2WO7
|
# generated using pymatgen
data_LiP2WO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46579952
_cell_length_b 5.46579952
_cell_length_c 4.58253873
_cell_angle_alpha 82.18326241
_cell_angle_beta 82.18326241
_cell_angle_gamma 103.72110330
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP2WO7
_chemical_formula_sum 'Li1 P2 W1 O7'
_cell_volume 129.73108695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08673000 0.91327000 0.00000000 1
P P1 1 0.58397000 0.00371700 0.41403300 1
P P2 1 0.99628300 0.41603000 0.58596700 1
W W3 1 0.45886100 0.54113900 0.00000000 1
O O4 1 0.41032700 0.86475100 0.71283200 1
O O5 1 0.45056900 0.17590200 0.24708600 1
O O6 1 0.68906400 0.82748800 0.22137900 1
O O7 1 0.17251200 0.31093600 0.77862100 1
O O8 1 0.13524900 0.58967300 0.28716800 1
O O9 1 0.83980300 0.16019700 0.50000000 1
O O10 1 0.82409800 0.54943100 0.75291400 1
|
# generated using pymatgen
data_LiP2WO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75111000
_cell_length_b 8.59781201
_cell_length_c 4.58253873
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.72215136
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP2WO7
_chemical_formula_sum 'Li2 P4 W2 O14'
_cell_volume 259.46217424
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41327000 0.00000000 1.0
Li Li1 1 0.00000000 0.91327000 0.00000000 1.0
P P2 1 0.70615650 0.70987350 0.41403300 1.0
P P3 1 0.29384350 0.70987350 0.58596700 1.0
P P4 1 0.20615650 0.20987350 0.41403300 1.0
P P5 1 0.79384350 0.20987350 0.58596700 1.0
W W6 1 0.50000000 0.04113900 0.00000000 1.0
W W7 1 0.00000000 0.54113900 0.00000000 1.0
O O8 1 0.36246100 0.22721200 0.71283200 1.0
O O9 1 0.68676450 0.86266650 0.24708600 1.0
O O10 1 0.24172400 0.06921200 0.22137900 1.0
O O11 1 0.75827600 0.06921200 0.77862100 1.0
O O12 1 0.63753900 0.22721200 0.28716800 1.0
O O13 1 0.50000000 0.66019700 0.50000000 1.0
O O14 1 0.31323550 0.86266650 0.75291400 1.0
O O15 1 0.86246100 0.72721200 0.71283200 1.0
O O16 1 0.18676450 0.36266650 0.24708600 1.0
O O17 1 0.74172400 0.56921200 0.22137900 1.0
O O18 1 0.25827600 0.56921200 0.77862100 1.0
O O19 1 0.13753900 0.72721200 0.28716800 1.0
O O20 1 0.00000000 0.16019700 0.50000000 1.0
O O21 1 0.81323550 0.36266650 0.75291400 1.0
|
[
[
-0.8478138237060374,
4.774607437100792,
-0.7099743783130519
],
[
2.656815255081348,
0.01943260573948957,
2.8218411437827724
],
[
1.4934804619858197,
2.1750193612590385,
4.648069250431067
],
[
-0.5023543144376377,
2.829093580108057,
1.8064741161662745
],
[
0.5009585031960947,
4.520948411576365,
0.942668245064552
],
[
3.2549036007746444,
0.9196217957459497,
1.76541668044116
],
[
2.7667269912303305,
4.326136146935363,
2.2082018397969336
],
[
0.7164009710878749,
1.6255842610206965,
0.4018241194547039
],
[
2.6888179110682953,
3.082831026156049,
-0.4695180748642622
],
[
2.1212639287136317,
0.8375155075730457,
4.070880862090493
],
[
0.6117081727369115,
2.8724444455349736,
3.6380401540478515
]
] |
[
[
4.539958477323321,
0,
-0.6232481336756047
],
[
-0.9283276837146051,
5.228034904355548,
-1.296465635225784
],
[
0,
0,
5.46579952
]
] |
[
3,
15,
15,
74,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.490707
| 3.7443
| 0.042555
| 5
| 5
|
[
"Li",
"O",
"P",
"W"
] |
mp-1219315
|
mp-1219315
|
Sm2(InSn)3
|
# generated using pymatgen
data_Sm2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71155600
_cell_length_b 4.74013100
_cell_length_c 9.42056400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2(InSn)3
_chemical_formula_sum 'Sm2 In3 Sn3'
_cell_volume 210.39315483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.24555500 1
Sm Sm1 1 0.00000000 0.00000000 0.75444500 1
In In2 1 0.50000000 0.50000000 0.25195900 1
In In3 1 0.50000000 0.50000000 0.74804100 1
In In4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sm2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71155600
_cell_length_b 4.74013100
_cell_length_c 9.42056400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2(InSn)3
_chemical_formula_sum 'Sm2 In3 Sn3'
_cell_volume 210.39315483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.24555500 1.0
Sm Sm1 1 0.00000000 0.00000000 0.75444500 1.0
In In2 1 0.50000000 0.50000000 0.25195900 1.0
In In3 1 0.50000000 0.50000000 0.74804100 1.0
In In4 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
2.3132665930200003
],
[
0,
0,
7.107297406980001
],
[
2.355778,
2.3700655,
2.3735958848760004
],
[
2.355778,
2.3700655,
7.046968115124001
],
[
-1.4512465641722856e-16,
2.3700655,
4.710282
],
[
-1.4512465641722856e-16,
2.3700655,
1.4512465641722856e-16
],
[
2.355778,
0,
4.710282
],
[
2.355778,
0,
1.4424979936008766e-16
]
] |
[
[
4.711556,
0,
2.884995987201753e-16
],
[
-2.902493128344571e-16,
4.740131,
2.902493128344571e-16
],
[
0,
0,
9.420564
]
] |
[
62,
62,
49,
49,
49,
50,
50,
50
] |
[
1,
1,
1
] | -0.467136
| 0
| 0
| 47
| 47
|
[
"In",
"Sm",
"Sn"
] |
mp-1521908
|
mp-1521908
|
Sr2ZrNbO6
|
# generated using pymatgen
data_Sr2ZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85842423
_cell_length_b 5.85842423
_cell_length_c 5.85842423
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZrNbO6
_chemical_formula_sum 'Sr2 Zr1 Nb1 O6'
_cell_volume 142.17638060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 -0.00000000 0.00000000 0.00000000 1
O O4 1 0.75415988 0.24584012 0.24584012 1
O O5 1 0.24584012 0.75415988 0.75415988 1
O O6 1 0.75415988 0.24584012 0.75415988 1
O O7 1 0.24584012 0.75415988 0.24584012 1
O O8 1 0.75415988 0.75415988 0.24584012 1
O O9 1 0.24584012 0.24584012 0.75415988 1
|
# generated using pymatgen
data_Sr2ZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28506300
_cell_length_b 8.28506300
_cell_length_c 8.28506300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZrNbO6
_chemical_formula_sum 'Sr8 Zr4 Nb4 O24'
_cell_volume 568.70552246
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24584012 0.00000000 1.0
O O17 1 0.00000000 0.75415988 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25415988 1.0
O O19 1 0.00000000 0.50000000 0.74584012 1.0
O O20 1 0.75415988 0.00000000 0.00000000 1.0
O O21 1 0.74584012 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74584012 0.50000000 1.0
O O23 1 0.00000000 0.25415988 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75415988 1.0
O O25 1 0.00000000 0.00000000 0.24584012 1.0
O O26 1 0.75415988 0.50000000 0.50000000 1.0
O O27 1 0.74584012 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24584012 0.50000000 1.0
O O29 1 0.50000000 0.75415988 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75415988 1.0
O O31 1 0.50000000 0.50000000 0.24584012 1.0
O O32 1 0.25415988 0.00000000 0.50000000 1.0
O O33 1 0.24584012 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74584012 0.00000000 1.0
O O35 1 0.50000000 0.25415988 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25415988 1.0
O O37 1 0.50000000 0.00000000 0.74584012 1.0
O O38 1 0.25415988 0.50000000 0.00000000 1.0
O O39 1 0.24584012 0.00000000 0.00000000 1.0
|
[
[
5.073544209326289,
3.5875375150643594,
8.787636345000001
],
[
1.6911814031087626,
1.1958458383547854,
2.9292121149999995
],
[
3.3823628062175257,
2.3916916767095726,
5.858424229999999
],
[
0,
0,
0
],
[
2.522701881272816,
3.60743581580858,
4.369447830714107
],
[
4.242023731162235,
1.1759475376105653,
7.347400629285892
],
[
4.242023731162235,
1.1759475376105648,
4.369447830714108
],
[
2.522701881272816,
3.6074358158085804,
7.347400629285892
],
[
5.101684656106945,
3.6074358158085804,
5.858424230000001
],
[
1.6630409563281068,
1.1759475376105653,
5.85842423
]
] |
[
[
5.073544209326289,
0,
2.9292121150000003
],
[
1.691181403108763,
4.783383353419146,
2.9292121150000003
],
[
0,
0,
5.85842423
]
] |
[
38,
38,
40,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.371352
| 0
| 0.054187
| 225
| 225
|
[
"Nb",
"O",
"Sr",
"Zr"
] |
mp-1106409
|
mp-1106409
|
Tb4ZrAl15
|
# generated using pymatgen
data_Tb4ZrAl15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51443202
_cell_length_b 12.51443202
_cell_length_c 12.51443257
_cell_angle_alpha 28.06630933
_cell_angle_beta 28.06630933
_cell_angle_gamma 28.06630856
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4ZrAl15
_chemical_formula_sum 'Tb4 Zr1 Al15'
_cell_volume 383.23011634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86915600 0.86915600 0.86915600 1
Tb Tb1 1 0.13084400 0.13084400 0.13084400 1
Tb Tb2 1 0.60015600 0.60015600 0.60015600 1
Tb Tb3 1 0.39984400 0.39984400 0.39984400 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.00000000 0.50000000 0.50000000 1
Al Al7 1 0.50000000 0.00000000 0.50000000 1
Al Al8 1 0.36358800 0.87168800 0.36358800 1
Al Al9 1 0.36358800 0.36358800 0.87168800 1
Al Al10 1 0.87168800 0.36358800 0.36358800 1
Al Al11 1 0.63641200 0.12831200 0.63641200 1
Al Al12 1 0.63641200 0.63641200 0.12831200 1
Al Al13 1 0.12831200 0.63641200 0.63641200 1
Al Al14 1 0.11703500 0.57215800 0.11703500 1
Al Al15 1 0.11703500 0.11703500 0.57215800 1
Al Al16 1 0.57215800 0.11703500 0.11703500 1
Al Al17 1 0.88296500 0.42784200 0.88296500 1
Al Al18 1 0.88296500 0.88296500 0.42784200 1
Al Al19 1 0.42784200 0.88296500 0.88296500 1
|
# generated using pymatgen
data_Tb4ZrAl15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06908215
_cell_length_b 6.06908215
_cell_length_c 36.04161268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4ZrAl15
_chemical_formula_sum 'Tb12 Zr3 Al45'
_cell_volume 1149.69032980
_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 0.00000000 0.00000000 0.86915600 1.0
Tb Tb1 1 0.33333333 0.66666667 0.79751067 1.0
Tb Tb2 1 0.66666667 0.33333333 0.93348933 1.0
Tb Tb3 1 0.66666667 0.33333333 0.73317733 1.0
Tb Tb4 1 0.66666667 0.33333333 0.20248933 1.0
Tb Tb5 1 0.00000000 0.00000000 0.13084400 1.0
Tb Tb6 1 0.33333333 0.66666667 0.26682267 1.0
Tb Tb7 1 0.33333333 0.66666667 0.06651067 1.0
Tb Tb8 1 0.33333333 0.66666667 0.53582267 1.0
Tb Tb9 1 0.66666667 0.33333333 0.46417733 1.0
Tb Tb10 1 0.00000000 0.00000000 0.60015600 1.0
Tb Tb11 1 0.00000000 0.00000000 0.39984400 1.0
Zr Zr12 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr13 1 0.66666667 0.33333333 0.33333333 1.0
Zr Zr14 1 0.33333333 0.66666667 0.66666667 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
Al Al16 1 0.00000000 0.50000000 0.00000000 1.0
Al Al17 1 0.50000000 0.50000000 0.00000000 1.0
Al Al18 1 0.49730000 0.50270000 0.86628800 1.0
Al Al19 1 0.49730000 0.99460000 0.86628800 1.0
Al Al20 1 0.00540000 0.50270000 0.86628800 1.0
Al Al21 1 0.83603333 0.16396667 0.80037867 1.0
Al Al22 1 0.83603333 0.67206667 0.80037867 1.0
Al Al23 1 0.32793333 0.16396667 0.80037867 1.0
Al Al24 1 0.18162567 0.81837433 0.93540933 1.0
Al Al25 1 0.18162567 0.36325133 0.93540933 1.0
Al Al26 1 0.63674867 0.81837433 0.93540933 1.0
Al Al27 1 0.15170767 0.84829233 0.73125733 1.0
Al Al28 1 0.15170767 0.30341533 0.73125733 1.0
Al Al29 1 0.69658467 0.84829233 0.73125733 1.0
Al Al30 1 0.16666667 0.33333333 0.33333333 1.0
Al Al31 1 0.66666667 0.83333333 0.33333333 1.0
Al Al32 1 0.16666667 0.83333333 0.33333333 1.0
Al Al33 1 0.16396667 0.83603333 0.19962133 1.0
Al Al34 1 0.16396667 0.32793333 0.19962133 1.0
Al Al35 1 0.67206667 0.83603333 0.19962133 1.0
Al Al36 1 0.50270000 0.49730000 0.13371200 1.0
Al Al37 1 0.50270000 0.00540000 0.13371200 1.0
Al Al38 1 0.99460000 0.49730000 0.13371200 1.0
Al Al39 1 0.84829233 0.15170767 0.26874267 1.0
Al Al40 1 0.84829233 0.69658467 0.26874267 1.0
Al Al41 1 0.30341533 0.15170767 0.26874267 1.0
Al Al42 1 0.81837433 0.18162567 0.06459067 1.0
Al Al43 1 0.81837433 0.63674867 0.06459067 1.0
Al Al44 1 0.36325133 0.18162567 0.06459067 1.0
Al Al45 1 0.83333333 0.66666667 0.66666667 1.0
Al Al46 1 0.33333333 0.16666667 0.66666667 1.0
Al Al47 1 0.83333333 0.16666667 0.66666667 1.0
Al Al48 1 0.83063333 0.16936667 0.53295467 1.0
Al Al49 1 0.83063333 0.66126667 0.53295467 1.0
Al Al50 1 0.33873333 0.16936667 0.53295467 1.0
Al Al51 1 0.16936667 0.83063333 0.46704533 1.0
Al Al52 1 0.16936667 0.33873333 0.46704533 1.0
Al Al53 1 0.66126667 0.83063333 0.46704533 1.0
Al Al54 1 0.51495900 0.48504100 0.60207600 1.0
Al Al55 1 0.51495900 0.02991800 0.60207600 1.0
Al Al56 1 0.97008200 0.48504100 0.60207600 1.0
Al Al57 1 0.48504100 0.51495900 0.39792400 1.0
Al Al58 1 0.48504100 0.97008200 0.39792400 1.0
Al Al59 1 0.02991800 0.51495900 0.39792400 1.0
|
[
[
7.516475639694948,
4.520451361786498,
7.47050517579837
],
[
1.1315411026331819,
0.6805152791692083,
7.987230932612607
],
[
5.190159136008681,
3.121391335369412,
4.263471037955818
],
[
3.457857606319448,
2.079575305586293,
11.19426507045516
],
[
0,
0,
0
],
[
4.324008371164065,
2.600483320477853,
1.4716517692054902
],
[
2.943976943218367,
1.468273923806401e-16,
0.7358258846027441
],
[
1.380031427945697,
2.6004833204778524,
0.735825884602746
],
[
6.135984481008105,
1.8910090590518025,
6.837885534256596
],
[
3.1443151113096,
1.8910090590518032,
6.090139270323291
],
[
4.546703048388018,
4.5336202093213975,
6.837885534256604
],
[
2.5120322613200243,
3.309957581903902,
8.61985057415438
],
[
5.503701631018529,
3.309957581903902,
9.36759683808769
],
[
4.101313693940112,
0.6673464316343086,
8.619850574154379
],
[
3.6918638760951183,
0.6086951308242511,
3.4391987257280765
],
[
1.0121206394383726,
0.608695130824251,
2.769416157571967
],
[
2.2682887266002316,
2.9757746713559343,
3.4391987257280783
],
[
4.95615286623301,
4.592271510131454,
12.0185373826829
],
[
7.635896102889757,
4.592271510131455,
12.688319950839011
],
[
6.379728015727898,
2.2251919695997713,
12.0185373826829
]
] |
[
[
5.887953886436735,
0,
1.4716517692054885
],
[
2.760062855891394,
5.200966640955705,
1.471651769205492
],
[
0,
0,
12.51443257
]
] |
[
65,
65,
65,
65,
40,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.416475
| 0
| 0.029336
| 166
| 166
|
[
"Al",
"Tb",
"Zr"
] |
mp-1179901
|
mp-1179901
|
NaCu3NiSe4
|
# generated using pymatgen
data_NaCu3NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83630500
_cell_length_b 5.83630500
_cell_length_c 5.83630500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3NiSe4
_chemical_formula_sum 'Na1 Cu3 Ni1 Se4'
_cell_volume 198.79888257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.22807500 0.22807500 0.22807500 1
Se Se6 1 0.77192500 0.77192500 0.22807500 1
Se Se7 1 0.22807500 0.77192500 0.77192500 1
Se Se8 1 0.77192500 0.22807500 0.77192500 1
|
# generated using pymatgen
data_NaCu3NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83630500
_cell_length_b 5.83630500
_cell_length_c 5.83630500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3NiSe4
_chemical_formula_sum 'Na1 Cu3 Ni1 Se4'
_cell_volume 198.79888257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Se Se5 1 0.22807500 0.22807500 0.22807500 1.0
Se Se6 1 0.77192500 0.77192500 0.22807500 1.0
Se Se7 1 0.22807500 0.77192500 0.77192500 1.0
Se Se8 1 0.77192500 0.22807500 0.77192500 1.0
|
[
[
2.9181525,
2.9181525,
2.9181525000000006
],
[
-1.7868530592744235e-16,
2.9181525,
1.7868530592744235e-16
],
[
0,
0,
2.9181525
],
[
2.9181525,
0,
1.7868530592744235e-16
],
[
0,
0,
0
],
[
1.331115262875,
1.331115262875,
1.3311152628750003
],
[
4.505189737125,
4.505189737125,
1.3311152628750007
],
[
1.3311152628749998,
4.505189737125,
4.505189737125001
],
[
4.505189737125,
1.331115262875,
4.505189737125001
]
] |
[
[
5.836305,
0,
3.573706118548847e-16
],
[
-3.573706118548847e-16,
5.836305,
3.573706118548847e-16
],
[
0,
0,
5.836305
]
] |
[
11,
29,
29,
29,
28,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.462589
| 0
| 0.079955
| 215
| 215
|
[
"Cu",
"Na",
"Ni",
"Se"
] |
mp-1187638
|
mp-1187638
|
Tl3In
|
# generated using pymatgen
data_Tl3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92998200
_cell_length_b 4.92998200
_cell_length_c 4.92998200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3In
_chemical_formula_sum 'Tl3 In1'
_cell_volume 119.82184454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1
Tl Tl2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tl3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92998200
_cell_length_b 4.92998200
_cell_length_c 4.92998200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3In
_chemical_formula_sum 'Tl3 In1'
_cell_volume 119.82184454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.464991,
2.464991,
3.018743338077033e-16
],
[
2.464991,
0,
2.464991
],
[
-1.5093716690385166e-16,
2.464991,
2.464991
],
[
0,
0,
0
]
] |
[
[
4.929982,
0,
3.018743338077033e-16
],
[
-3.018743338077033e-16,
4.929982,
3.018743338077033e-16
],
[
0,
0,
4.929982
]
] |
[
81,
81,
81,
49
] |
[
1,
1,
1
] | 0.031417
| 0
| 0.031417
| 221
| 221
|
[
"In",
"Tl"
] |
mp-764046
|
mp-764046
|
V3(O2F)2
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71532200
_cell_length_b 8.96750727
_cell_length_c 4.73741294
_cell_angle_alpha 91.76346417
_cell_angle_beta 90.00124675
_cell_angle_gamma 89.99689873
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 200.22513618
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50001800 0.50001100 0.49995700 1
V V1 1 0.97706500 0.34602700 0.96585100 1
V V2 1 0.02296300 0.65398700 0.03411600 1
V V3 1 0.99995800 0.99998500 0.00001100 1
V V4 1 0.47704300 0.15395400 0.53416900 1
V V5 1 0.52294600 0.84606000 0.46582400 1
O O6 1 0.80091900 0.49558900 0.20408300 1
O O7 1 0.30087300 0.00436800 0.29593200 1
O O8 1 0.69912500 0.99563500 0.70407700 1
O O9 1 0.19910800 0.50435500 0.79589100 1
O O10 1 0.81704700 0.82862400 0.18986500 1
O O11 1 0.31704600 0.67138100 0.31020300 1
O O12 1 0.68297500 0.32863400 0.68982000 1
O O13 1 0.18291600 0.17138100 0.81018100 1
F F14 1 0.78734600 0.17132800 0.20290400 1
F F15 1 0.28738700 0.32865400 0.29708300 1
F F16 1 0.71261400 0.67135700 0.70292300 1
F F17 1 0.21265100 0.82866900 0.79711100 1
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73741294
_cell_length_b 4.71532200
_cell_length_c 10.01222197
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.46177242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 200.22513645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.00000000 1.0
V V1 1 0.11982150 0.97706500 0.15396400 1.0
V V2 1 0.88017850 0.02293500 0.84603600 1.0
V V3 1 0.50000000 0.00000000 0.50000000 1.0
V V4 1 0.88017850 0.47706500 0.34603600 1.0
V V5 1 0.11982150 0.52293500 0.65396400 1.0
O O6 1 0.20849150 0.80091900 0.00440200 1.0
O O7 1 0.79150850 0.30091900 0.49559800 1.0
O O8 1 0.20849150 0.69908100 0.50440200 1.0
O O9 1 0.79150850 0.19908100 0.99559800 1.0
O O10 1 0.86123850 0.81704700 0.67136700 1.0
O O11 1 0.13876150 0.31704700 0.82863300 1.0
O O12 1 0.86123850 0.68295300 0.17136700 1.0
O O13 1 0.13876150 0.18295300 0.32863300 1.0
F F14 1 0.53157350 0.78734600 0.32866300 1.0
F F15 1 0.46842650 0.28734600 0.17133700 1.0
F F16 1 0.53157350 0.71265400 0.82866300 1.0
F F17 1 0.46842650 0.21265400 0.67133700 1.0
|
[
[
2.357698279151808,
2.367381006754731,
4.556414249263284
],
[
4.607084139412838,
4.573467943753291,
6.00506609006769
],
[
0.10827469126952177,
0.16154503372578924,
3.107841877232151
],
[
4.7151239485217395,
0.00005208686161875503,
-0.00011910101239672687
],
[
2.2493604995639638,
2.5293806167273742,
7.664676416962422
],
[
2.4658144310856067,
2.2057554751518946,
1.4482353507348105
],
[
3.7765715477928143,
0.9663675436118022,
4.552857395734323
],
[
1.4186849029090098,
1.4012881029587365,
8.971403234957704
],
[
3.2965324641153853,
3.3339237516283413,
0.14160950560306315
],
[
0.9387825669011911,
3.7686785800519442,
4.5606793178336655
],
[
3.8526216143737706,
0.8990429073850092,
1.5642867063031554
],
[
1.494944446981624,
1.468863703155147,
2.9920356965938866
],
[
3.2203813711158884,
3.266414443801264,
6.120871469017436
],
[
0.8624307128586668,
3.836344148463878,
7.548713502268725
],
[
3.7125705946149634,
0.9607847790801248,
7.460501852787179
],
[
1.355093960941216,
1.406738282751748,
6.063537414421206
],
[
3.3601375523347414,
3.328459366327616,
3.049403147956851
],
[
1.0026420565162715,
3.774455486522382,
1.6525655677901652
]
] |
[
[
4.71532199309259,
0,
-0.00025522799019454963
],
[
-0.0000951945674576912,
4.735169238063936,
0.14578628848571723
],
[
0,
0,
8.967507270000002
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.694534
| 0
| 0.034247
| 14
| 14
|
[
"F",
"O",
"V"
] |
mp-1190067
|
mp-1190067
|
Er5Pt3
|
# generated using pymatgen
data_Er5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11425400
_cell_length_b 8.35662875
_cell_length_c 8.34777619
_cell_angle_alpha 120.03509118
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Pt3
_chemical_formula_sum 'Er10 Pt6'
_cell_volume 369.25155878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999000 0.33334100 0.66669600 1
Er Er1 1 0.49999000 0.66664400 0.33330400 1
Er Er2 1 0.99999000 0.66665900 0.33330400 1
Er Er3 1 0.99999000 0.33335600 0.66669600 1
Er Er4 1 0.75005400 0.24617800 0.00000000 1
Er Er5 1 0.74999900 0.75369500 0.75335600 1
Er Er6 1 0.74999900 0.00033900 0.24664400 1
Er Er7 1 0.25005400 0.75382200 0.00000000 1
Er Er8 1 0.24999900 0.24630500 0.24664400 1
Er Er9 1 0.24999900 0.99966100 0.75335600 1
Pt Pt10 1 0.75002600 0.60688100 0.00000000 1
Pt Pt11 1 0.74997000 0.39300300 0.39289200 1
Pt Pt12 1 0.74997000 0.00011100 0.60710800 1
Pt Pt13 1 0.25002600 0.39311900 0.00000000 1
Pt Pt14 1 0.24997000 0.60699700 0.60710800 1
Pt Pt15 1 0.24997000 0.99988900 0.39289200 1
|
# generated using pymatgen
data_Er5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34777588
_cell_length_b 8.34777588
_cell_length_c 6.11425400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Pt3
_chemical_formula_sum 'Er10 Pt6'
_cell_volume 368.99091141
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Er Er1 1 0.33333333 0.66666667 0.50000000 1.0
Er Er2 1 0.33333333 0.66666667 0.00000000 1.0
Er Er3 1 0.66666667 0.33333333 0.00000000 1.0
Er Er4 1 0.24634700 0.24634700 0.75000000 1.0
Er Er5 1 0.00000000 0.75365300 0.75000000 1.0
Er Er6 1 0.75365300 0.00000000 0.75000000 1.0
Er Er7 1 0.75365300 0.75365300 0.25000000 1.0
Er Er8 1 0.00000000 0.24634700 0.25000000 1.0
Er Er9 1 0.24634700 0.00000000 0.25000000 1.0
Pt Pt10 1 0.60705000 0.60705000 0.75000000 1.0
Pt Pt11 1 0.00000000 0.39295000 0.75000000 1.0
Pt Pt12 1 0.39295000 0.00000000 0.75000000 1.0
Pt Pt13 1 0.39295000 0.39295000 0.25000000 1.0
Pt Pt14 1 0.00000000 0.60705000 0.25000000 1.0
Pt Pt15 1 0.60705000 0.00000000 0.25000000 1.0
|
[
[
3.0571881425399994,
4.822994929330766,
0.005905251353754095
],
[
3.05718814254,
2.411497464665383,
4.176840720676878
],
[
0.00006114253999957407,
2.411497464665383,
4.176840720676878
],
[
0.00006114253999942642,
4.822994929330766,
0.005905251353753632
],
[
1.5282333302839994,
5.453519525426964,
3.153045934128074
],
[
1.5285696142539995,
1.7818916491032213,
7.3190785260346445
],
[
1.528569614253999,
7.232039901074583,
-2.1075192582475277
],
[
4.585360330284,
1.7809728685691846,
1.0297000379025565
],
[
4.585696614253999,
5.452600744892927,
-3.136332554004013
],
[
4.585696614253999,
0.00245249292156534,
6.290265230278159
],
[
1.5284045293959991,
2.8440164154353718,
1.6443169137787095
],
[
1.528746927619999,
4.39131517967848,
5.818688739626157
],
[
1.5287469276199988,
7.233689365340415,
0.9025072043862545
],
[
4.5855315293959995,
4.390475978560777,
2.5384290582519218
],
[
4.58587392762,
2.843177214317668,
-1.6359427675955256
],
[
4.58587392762,
0.0008030286557333716,
3.2802387676443754
]
] |
[
[
6.114254,
0,
3.7439007951369505e-16
],
[
-4.4298489768816276e-16,
7.234492393996148,
-4.165030217969369
],
[
0,
0,
8.34777619
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.032067
| 0
| 0.027263
| 193
| 193
|
[
"Er",
"Pt"
] |
mp-1018029
|
mp-1018029
|
CuPd
|
# generated using pymatgen
data_CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01813100
_cell_length_b 3.01813100
_cell_length_c 3.01813100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPd
_chemical_formula_sum 'Cu1 Pd1'
_cell_volume 27.49250156
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01813100
_cell_length_b 3.01813100
_cell_length_c 3.01813100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPd
_chemical_formula_sum 'Cu1 Pd1'
_cell_volume 27.49250156
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.5090655,
1.5090655,
1.5090655000000002
]
] |
[
[
3.018131,
0,
1.8480722342787e-16
],
[
-1.8480722342787e-16,
3.018131,
1.8480722342787e-16
],
[
0,
0,
3.018131
]
] |
[
29,
46
] |
[
1,
1,
1
] | -0.123097
| 0
| 0
| 221
| 221
|
[
"Cu",
"Pd"
] |
mp-9897
|
mp-9897
|
Te3As2
|
# generated using pymatgen
data_Te3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37431555
_cell_length_b 10.37431555
_cell_length_c 10.37431532
_cell_angle_alpha 22.73438318
_cell_angle_beta 22.73438318
_cell_angle_gamma 22.73438323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3As2
_chemical_formula_sum 'Te3 As2'
_cell_volume 146.31050056
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21856200 0.21856200 0.21856200 1
Te Te1 1 0.78143800 0.78143800 0.78143800 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
As As3 1 0.60489200 0.60489200 0.60489200 1
As As4 1 0.39510800 0.39510800 0.39510800 1
|
# generated using pymatgen
data_Te3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08947197
_cell_length_b 4.08947197
_cell_length_c 30.30621143
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3As2
_chemical_formula_sum 'Te9 As6'
_cell_volume 438.93150383
_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 0.00000000 0.21856200 1.0
Te Te1 1 0.66666667 0.33333333 0.11477133 1.0
Te Te2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.66666667 0.33333333 0.55189533 1.0
Te Te4 1 0.33333333 0.66666667 0.44810467 1.0
Te Te5 1 0.66666667 0.33333333 0.33333333 1.0
Te Te6 1 0.33333333 0.66666667 0.88522867 1.0
Te Te7 1 0.00000000 0.00000000 0.78143800 1.0
Te Te8 1 0.33333333 0.66666667 0.66666667 1.0
As As9 1 0.33333333 0.66666667 0.27155867 1.0
As As10 1 0.33333333 0.66666667 0.06177467 1.0
As As11 1 0.00000000 0.00000000 0.60489200 1.0
As As12 1 0.00000000 0.00000000 0.39510800 1.0
As As13 1 0.66666667 0.33333333 0.93822533 1.0
As As14 1 0.66666667 0.33333333 0.72844133 1.0
|
[
[
1.2966976941203294,
0.7688244192164129,
3.9243519493417995
],
[
4.636162062471985,
2.7488246653289923,
8.061999974694217
],
[
0,
0,
0
],
[
3.588739403884639,
2.12779779004884,
2.897717657852237
],
[
2.344120352707676,
1.389851294496566,
9.088634266183782
]
] |
[
[
4.009253709438793,
0,
0.8060183020180081
],
[
1.9236060471535212,
3.5176490845454054,
0.8060183020180081
],
[
0,
0,
10.37431532
]
] |
[
52,
52,
52,
33,
33
] |
[
1,
1,
1
] | -0.005502
| 0.2794
| 0.009404
| 166
| 166
|
[
"As",
"Te"
] |
mp-642737
|
mp-642737
|
Cu2H3ClO3
|
# generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14297082
_cell_length_b 6.14297082
_cell_length_c 6.14297065
_cell_angle_alpha 68.52442217
_cell_angle_beta 68.52442217
_cell_angle_gamma 68.52441426
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2H3ClO3
_chemical_formula_sum 'Cu4 H6 Cl2 O6'
_cell_volume 193.39849685
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
H H4 1 0.77191100 0.77191100 0.17491800 1
H H5 1 0.17491800 0.77191100 0.77191100 1
H H6 1 0.77191100 0.17491800 0.77191100 1
H H7 1 0.22808900 0.22808900 0.82508200 1
H H8 1 0.82508200 0.22808900 0.22808900 1
H H9 1 0.22808900 0.82508200 0.22808900 1
Cl Cl10 1 0.81163700 0.81163700 0.81163700 1
Cl Cl11 1 0.18836300 0.18836300 0.18836300 1
O O12 1 0.73033400 0.35559300 0.73033400 1
O O13 1 0.73033400 0.73033400 0.35559300 1
O O14 1 0.35559300 0.73033400 0.73033400 1
O O15 1 0.26966600 0.64440700 0.26966600 1
O O16 1 0.26966600 0.26966600 0.64440700 1
O O17 1 0.64440700 0.26966600 0.26966600 1
|
# generated using pymatgen
data_Cu2H3ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91675230
_cell_length_b 6.91675230
_cell_length_c 14.00358585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2H3ClO3
_chemical_formula_sum 'Cu12 H18 Cl6 O18'
_cell_volume 580.19547423
_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
Cu Cu0 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu1 1 0.16666667 0.33333333 0.33333333 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 1.00000000 1.00000000 0.50000000 1.0
Cu Cu5 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu6 1 0.66666667 0.83333333 0.33333333 1.0
Cu Cu7 1 0.16666667 0.83333333 0.33333333 1.0
Cu Cu8 1 0.66666667 0.33333333 0.83333333 1.0
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.33333333 0.16666667 0.66666667 1.0
Cu Cu11 1 0.83333333 0.16666667 0.66666667 1.0
H H12 1 0.53233100 0.06466200 0.23958000 1.0
H H13 1 0.93533800 0.46766900 0.23958000 1.0
H H14 1 0.53233100 0.46766900 0.23958000 1.0
H H15 1 0.13433567 0.26867133 0.09375333 1.0
H H16 1 0.73132867 0.86566433 0.09375333 1.0
H H17 1 0.13433567 0.86566433 0.09375333 1.0
H H18 1 0.19899767 0.39799533 0.57291333 1.0
H H19 1 0.60200467 0.80100233 0.57291333 1.0
H H20 1 0.19899767 0.80100233 0.57291333 1.0
H H21 1 0.80100233 0.60200467 0.42708667 1.0
H H22 1 0.39799533 0.19899767 0.42708667 1.0
H H23 1 0.80100233 0.19899767 0.42708667 1.0
H H24 1 0.86566433 0.73132867 0.90624667 1.0
H H25 1 0.26867133 0.13433567 0.90624667 1.0
H H26 1 0.86566433 0.13433567 0.90624667 1.0
H H27 1 0.46766900 0.93533800 0.76042000 1.0
H H28 1 0.06466200 0.53233100 0.76042000 1.0
H H29 1 0.46766900 0.53233100 0.76042000 1.0
Cl Cl30 1 0.33333333 0.66666667 0.47830367 1.0
Cl Cl31 1 0.33333333 0.66666667 0.85502967 1.0
Cl Cl32 1 0.00000000 0.00000000 0.81163700 1.0
Cl Cl33 1 0.00000000 0.00000000 0.18836300 1.0
Cl Cl34 1 0.66666667 0.33333333 0.14497033 1.0
Cl Cl35 1 0.66666667 0.33333333 0.52169633 1.0
O O36 1 0.45824700 0.54175300 0.27208700 1.0
O O37 1 0.45824700 0.91649400 0.27208700 1.0
O O38 1 0.08350600 0.54175300 0.27208700 1.0
O O39 1 0.20841967 0.79158033 0.06124633 1.0
O O40 1 0.20841967 0.41683933 0.06124633 1.0
O O41 1 0.58316067 0.79158033 0.06124633 1.0
O O42 1 0.12491367 0.87508633 0.60542033 1.0
O O43 1 0.12491367 0.24982733 0.60542033 1.0
O O44 1 0.75017267 0.87508633 0.60542033 1.0
O O45 1 0.87508633 0.12491367 0.39457967 1.0
O O46 1 0.87508633 0.75017267 0.39457967 1.0
O O47 1 0.24982733 0.12491367 0.39457967 1.0
O O48 1 0.79158033 0.20841967 0.93875367 1.0
O O49 1 0.79158033 0.58316067 0.93875367 1.0
O O50 1 0.41683933 0.20841967 0.93875367 1.0
O O51 1 0.54175300 0.45824700 0.72791300 1.0
O O52 1 0.54175300 0.08350600 0.72791300 1.0
O O53 1 0.91649400 0.45824700 0.72791300 1.0
|
[
[
3.6242293379742687,
2.753692428265372,
5.320455233576048
],
[
3.6242293379742687,
2.753692428265372,
2.2489699085760484
],
[
4.3902151223963335,
5.507384856530744,
6.444940187864072
],
[
0.765985784422065,
2.753692428265372,
4.195970279288024
],
[
1.6532936909384264,
1.2561739045412408,
6.094385104797705
],
[
2.56786999373739,
4.544044112196099,
3.769693920172795
],
[
5.065996478470007,
1.2561739045412408,
3.7696939201727946
],
[
5.595164985010111,
4.251210951989504,
4.546525362354391
],
[
4.680588682211147,
0.9633407443346454,
6.871216546979301
],
[
2.18246219747853,
4.251210951989504,
6.8712165469793005
],
[
1.365341421577694,
1.0373875337307008,
2.0043538183241685
],
[
5.883117254370843,
4.469997322800044,
8.636556648827925
],
[
4.09686495231175,
1.4851544447212195,
3.7122729945447324
],
[
1.9546628573083384,
1.4851544447212206,
5.171514726386687
],
[
2.5287554149885563,
3.548997353242407,
3.7122729945447324
],
[
3.1515937236367866,
4.022230411809525,
6.928637472607361
],
[
5.293795818640199,
4.022230411809525,
5.469395740765409
],
[
4.719703260959982,
1.958387503288337,
6.928637472607361
]
] |
[
[
5.716487107104407,
0,
2.248969908576048
],
[
1.53197156884413,
5.507384856530744,
2.248969908576048
],
[
0,
0,
6.14297065
]
] |
[
29,
29,
29,
29,
1,
1,
1,
1,
1,
1,
17,
17,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.056438
| 0
| 0.051431
| 166
| 166
|
[
"Cl",
"Cu",
"H",
"O"
] |
mp-1261316
|
mp-1261316
|
Ca2AlCrO5
|
# generated using pymatgen
data_Ca2AlCrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41876084
_cell_length_b 5.69567226
_cell_length_c 8.14247781
_cell_angle_alpha 69.53226700
_cell_angle_beta 70.58380602
_cell_angle_gamma 90.01792919
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlCrO5
_chemical_formula_sum 'Ca4 Al2 Cr2 O10'
_cell_volume 220.10997240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89810600 0.42309300 0.21699900 1
Ca Ca1 1 0.61460600 0.14038400 0.78283600 1
Ca Ca2 1 0.11505700 0.57689500 0.78272300 1
Ca Ca3 1 0.39847800 0.85958600 0.21706200 1
Al Al4 1 0.79119300 0.82808400 0.49984100 1
Al Al5 1 0.29149300 0.17183100 0.49982500 1
Cr Cr6 1 0.99522300 0.99993000 0.99981900 1
Cr Cr7 1 0.49532300 0.50002300 0.99982200 1
O O8 1 0.11968000 0.89911200 0.49973600 1
O O9 1 0.61982500 0.10089200 0.49988500 1
O O10 1 0.33080000 0.42619200 0.28962000 1
O O11 1 0.61965300 0.57389100 0.71004700 1
O O12 1 0.82924700 0.78383600 0.28972000 1
O O13 1 0.12047100 0.21608100 0.71004400 1
O O14 1 0.26364100 0.76883700 0.96882000 1
O O15 1 0.23232600 0.23079800 0.03155600 1
O O16 1 0.73264500 0.23781500 0.03099200 1
O O17 1 0.76404900 0.76266100 0.96797600 1
|
# generated using pymatgen
data_Ca2AlCrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41876084
_cell_length_b 5.69567226
_cell_length_c 14.26345623
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AlCrO5
_chemical_formula_sum 'Ca8 Al4 Cr4 O20'
_cell_volume 440.21997885
_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 0.99347400 0.96842750 0.89142100 1.0
Ca Ca1 1 0.99347400 0.96842750 0.60857900 1.0
Ca Ca2 1 0.49347400 0.53157250 0.60857900 1.0
Ca Ca3 1 0.49347400 0.53157250 0.89142100 1.0
Ca Ca4 1 0.49347400 0.46842750 0.39142100 1.0
Ca Ca5 1 0.49347400 0.46842750 0.10857900 1.0
Ca Ca6 1 0.99347400 0.03157250 0.10857900 1.0
Ca Ca7 1 0.99347400 0.03157250 0.39142100 1.0
Al Al8 1 0.95896600 0.42201550 0.75000000 1.0
Al Al9 1 0.45896600 0.07798450 0.75000000 1.0
Al Al10 1 0.45896600 0.92201550 0.25000000 1.0
Al Al11 1 0.95896600 0.57798450 0.25000000 1.0
Cr Cr12 1 0.50494700 0.00000000 0.50000000 1.0
Cr Cr13 1 0.00494700 0.50000000 0.50000000 1.0
Cr Cr14 1 0.00494700 0.50000000 0.00000000 1.0
Cr Cr15 1 0.50494700 0.00000000 0.00000000 1.0
O O16 1 0.63053150 0.35104000 0.75000000 1.0
O O17 1 0.13053150 0.14896000 0.75000000 1.0
O O18 1 0.52446950 0.92901800 0.85511050 1.0
O O19 1 0.02446950 0.57098200 0.64488950 1.0
O O20 1 0.02446950 0.57098200 0.85511050 1.0
O O21 1 0.52446950 0.92901800 0.64488950 1.0
O O22 1 0.25202850 0.24677300 0.51551050 1.0
O O23 1 0.75202850 0.25322700 0.98448950 1.0
O O24 1 0.25202850 0.24677300 0.98448950 1.0
O O25 1 0.75202850 0.25322700 0.51551050 1.0
O O26 1 0.13053150 0.85104000 0.25000000 1.0
O O27 1 0.63053150 0.64896000 0.25000000 1.0
O O28 1 0.02446950 0.42901800 0.35511050 1.0
O O29 1 0.52446950 0.07098200 0.14488950 1.0
O O30 1 0.52446950 0.07098200 0.35511050 1.0
O O31 1 0.02446950 0.42901800 0.14488950 1.0
O O32 1 0.75202850 0.74677300 0.01551050 1.0
O O33 1 0.25202850 0.75322700 0.48448950 1.0
O O34 1 0.75202850 0.74677300 0.48448950 1.0
O O35 1 0.25202850 0.75322700 0.01551050 1.0
|
[
[
4.3372626433830685,
1.903772530460262,
4.040029174699806
],
[
3.0869499076607316,
0.40613616504423145,
0.5075740561926454
],
[
0.13915427287903656,
3.3873702740733838,
0.2859998466063332
],
[
1.3891740365613825,
4.884170881296175,
3.8174790054031997
],
[
3.5721340500226195,
3.555013846341511,
1.3076333369333921
],
[
1.2594690515965261,
1.7368113177296536,
2.8932834120233264
],
[
5.085614953863726,
0.001327691813312091,
-1.7928591447824467
],
[
2.1806682370248645,
2.6456242983550036,
-1.8878353621051043
],
[
0.19027299472521725,
3.179858920144169,
2.6601571486454594
],
[
2.88763660763239,
2.1117335011390055,
2.159777951496429
],
[
1.4912824060585526,
1.5032433507630865,
4.622084043234728
],
[
2.664701757688856,
3.7876878694178413,
-0.18249625612311887
],
[
3.588323751249369,
4.90052635176136,
2.443236526611501
],
[
0.5638560553116637,
0.3907698514280091,
1.9967487233747967
],
[
1.1633963483343461,
1.3876918461343923,
-0.7439869192849897
],
[
0.6702553327691719,
3.901858786145044,
5.997506609168055
],
[
3.2315092092537103,
3.8677249404426415,
5.113159374081069
],
[
3.7156625113056045,
1.4248249000365871,
-1.6530577502940729
]
] |
[
[
5.110202303046578,
0,
-1.8024431927400526
],
[
-0.7008477338566569,
5.289608817976433,
-1.9923688162756061
],
[
0,
0,
8.14288065620213
]
] |
[
20,
20,
20,
20,
13,
13,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.121868
| 2.8595
| 0.012956
| 46
| 46
|
[
"Al",
"Ca",
"Cr",
"O"
] |
mp-1186228
|
mp-1186228
|
NbSiRu2
|
# generated using pymatgen
data_NbSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34573403
_cell_length_b 4.34573403
_cell_length_c 4.34573403
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiRu2
_chemical_formula_sum 'Nb1 Si1 Ru2'
_cell_volume 58.03292091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 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_NbSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14579600
_cell_length_b 6.14579600
_cell_length_c 6.14579600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiRu2
_chemical_formula_sum 'Nb4 Si4 Ru8'
_cell_volume 232.13168405
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb3 1 0.50000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 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
|
[
[
2.509010712047017,
1.7741384885581344,
4.345734029999999
],
[
0,
0,
0
],
[
3.7635160680705257,
2.6612077328372017,
6.518601045
],
[
1.2545053560235087,
0.8870692442790676,
2.172867015
]
] |
[
[
3.763516068070526,
0,
2.1728670149999996
],
[
1.254505356023508,
3.5482769771162688,
2.1728670149999996
],
[
0,
0,
4.34573403
]
] |
[
41,
14,
44,
44
] |
[
1,
1,
1
] | -0.417455
| 0
| 0.064323
| 225
| 225
|
[
"Nb",
"Ru",
"Si"
] |
mp-1112492
|
mp-1112492
|
Cs2TlGaBr6
|
# generated using pymatgen
data_Cs2TlGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16374154
_cell_length_b 8.16374154
_cell_length_c 8.16374154
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlGaBr6
_chemical_formula_sum 'Cs2 Tl1 Ga1 Br6'
_cell_volume 384.72706704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.77603900 0.22396100 0.22396100 1
Br Br5 1 0.22396100 0.22396100 0.77603900 1
Br Br6 1 0.22396100 0.77603900 0.77603900 1
Br Br7 1 0.22396100 0.77603900 0.22396100 1
Br Br8 1 0.77603900 0.22396100 0.77603900 1
Br Br9 1 0.77603900 0.77603900 0.22396100 1
|
# generated using pymatgen
data_Cs2TlGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.54527401
_cell_length_b 11.54527401
_cell_length_c 11.54527401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlGaBr6
_chemical_formula_sum 'Cs8 Tl4 Ga4 Br24'
_cell_volume 1538.90827039
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22396100 0.00000000 1.0
Br Br17 1 0.72396100 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77603900 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72396100 1.0
Br Br20 1 0.00000000 0.50000000 0.27603900 1.0
Br Br21 1 0.77603900 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72396100 0.50000000 1.0
Br Br23 1 0.72396100 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27603900 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22396100 1.0
Br Br26 1 0.00000000 0.00000000 0.77603900 1.0
Br Br27 1 0.77603900 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22396100 0.50000000 1.0
Br Br29 1 0.22396100 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77603900 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22396100 1.0
Br Br32 1 0.50000000 0.50000000 0.77603900 1.0
Br Br33 1 0.27603900 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72396100 0.00000000 1.0
Br Br35 1 0.22396100 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27603900 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72396100 1.0
Br Br38 1 0.50000000 0.00000000 0.27603900 1.0
Br Br39 1 0.27603900 0.50000000 0.00000000 1.0
|
[
[
2.3566691878567654,
1.6664167637469132,
4.081870770000002
],
[
7.070007563570295,
4.999250291240738,
12.24561231
],
[
4.713338375713531,
3.3328335274938263,
8.163741540000002
],
[
0,
0,
0
],
[
3.412273163819943,
5.1728175956855615,
5.910230489039941
],
[
2.1112079519263562,
1.4928494593020896,
8.16374154
],
[
6.014403587607117,
1.4928494593020902,
10.41725259096006
],
[
3.412273163819943,
5.1728175956855615,
10.41725259096006
],
[
6.014403587607117,
1.4928494593020902,
5.91023048903994
],
[
7.315468799500706,
5.1728175956855615,
8.163741540000002
]
] |
[
[
7.070007563570296,
0,
4.081870769999999
],
[
2.356669187856764,
6.66566705498765,
4.081870769999999
],
[
0,
0,
8.16374154
]
] |
[
55,
55,
81,
31,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.539758
| 1.7562
| 0.06942
| 225
| 225
|
[
"Br",
"Cs",
"Ga",
"Tl"
] |
mp-7263
|
mp-7263
|
CaGaN
|
# generated using pymatgen
data_CaGaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59225600
_cell_length_b 3.59225600
_cell_length_c 7.56092000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGaN
_chemical_formula_sum 'Ca2 Ga2 N2'
_cell_volume 97.56840392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.64788100 1
Ca Ca1 1 0.50000000 0.00000000 0.35211900 1
Ga Ga2 1 0.00000000 0.50000000 0.08353500 1
Ga Ga3 1 0.50000000 0.00000000 0.91646500 1
N N4 1 0.00000000 0.50000000 0.32940900 1
N N5 1 0.50000000 0.00000000 0.67059100 1
|
# generated using pymatgen
data_CaGaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59225600
_cell_length_b 3.59225600
_cell_length_c 7.56092000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGaN
_chemical_formula_sum 'Ca2 Ga2 N2'
_cell_volume 97.56840392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.64788100 1.0
Ca Ca1 1 0.50000000 0.00000000 0.35211900 1.0
Ga Ga2 1 0.00000000 0.50000000 0.08353500 1.0
Ga Ga3 1 0.50000000 0.00000000 0.91646500 1.0
N N4 1 0.00000000 0.50000000 0.32940900 1.0
N N5 1 0.50000000 0.00000000 0.67059100 1.0
|
[
[
-1.0998112030294685e-16,
1.796128,
4.8985764105200005
],
[
1.796128,
0,
2.6623435894800003
],
[
-1.0998112030294685e-16,
1.796128,
0.6316014522000001
],
[
1.796128,
0,
6.9293185478
],
[
-1.0998112030294685e-16,
1.796128,
2.49063509628
],
[
1.796128,
0,
5.070284903720001
]
] |
[
[
3.592256,
0,
2.199622406058937e-16
],
[
-2.199622406058937e-16,
3.592256,
2.199622406058937e-16
],
[
0,
0,
7.56092
]
] |
[
20,
20,
31,
31,
7,
7
] |
[
1,
1,
1
] | -0.843398
| 0
| 0
| 129
| 129
|
[
"Ca",
"Ga",
"N"
] |
mp-11690
|
mp-11690
|
Tc2P3
|
# generated using pymatgen
data_Tc2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39718865
_cell_length_b 6.39718865
_cell_length_c 9.04489134
_cell_angle_alpha 57.28714639
_cell_angle_beta 57.28714639
_cell_angle_gamma 28.17949614
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2P3
_chemical_formula_sum 'Tc4 P6'
_cell_volume 145.15066126
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.63447900 0.63447900 0.14456000 1
Tc Tc1 1 0.36552100 0.36552100 0.85544000 1
Tc Tc2 1 0.74992900 0.74992900 0.36329000 1
Tc Tc3 1 0.25007100 0.25007100 0.63671000 1
P P4 1 0.90225700 0.90225700 0.62859800 1
P P5 1 0.09774300 0.09774300 0.37140200 1
P P6 1 0.58865300 0.58865300 0.67793700 1
P P7 1 0.41134700 0.41134700 0.32206300 1
P P8 1 0.11035800 0.11035800 0.95985200 1
P P9 1 0.88964200 0.88964200 0.04014800 1
|
# generated using pymatgen
data_Tc2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40946600
_cell_length_b 3.11468200
_cell_length_c 9.04489134
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.86181903
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2P3
_chemical_formula_sum 'Tc8 P12'
_cell_volume 290.30132268
_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
Tc Tc0 1 0.86552100 0.50000000 0.14456000 1.0
Tc Tc1 1 0.13447900 0.50000000 0.85544000 1.0
Tc Tc2 1 0.75007100 0.50000000 0.36329000 1.0
Tc Tc3 1 0.24992900 0.50000000 0.63671000 1.0
Tc Tc4 1 0.36552100 0.00000000 0.14456000 1.0
Tc Tc5 1 0.63447900 0.00000000 0.85544000 1.0
Tc Tc6 1 0.25007100 0.00000000 0.36329000 1.0
Tc Tc7 1 0.74992900 0.00000000 0.63671000 1.0
P P8 1 0.09774300 0.00000000 0.62859800 1.0
P P9 1 0.90225700 0.00000000 0.37140200 1.0
P P10 1 0.91134700 0.50000000 0.67793700 1.0
P P11 1 0.08865300 0.50000000 0.32206300 1.0
P P12 1 0.38964200 0.50000000 0.95985200 1.0
P P13 1 0.61035800 0.50000000 0.04014800 1.0
P P14 1 0.59774300 0.50000000 0.62859800 1.0
P P15 1 0.40225700 0.50000000 0.37140200 1.0
P P16 1 0.41134700 0.00000000 0.67793700 1.0
P P17 1 0.58865300 0.00000000 0.32206300 1.0
P P18 1 0.88964200 0.00000000 0.95985200 1.0
P P19 1 0.11035800 0.00000000 0.04014800 1.0
|
[
[
2.718781070461103,
3.595963223915562,
2.2479961772479324
],
[
1.6672501542375457,
2.5354495456418364,
7.379954017870403
],
[
2.4709120930834128,
0.8390961003394702,
3.4577115762672337
],
[
1.915119131615236,
5.2923166692179295,
6.170238618851101
],
[
3.5096961229362367,
3.475824322108855,
6.1464178856792575
],
[
0.8763351017624122,
2.6555884474485443,
3.4815323094390767
],
[
1.9893635892980044,
0.8875649182828218,
5.807891282363623
],
[
2.396667635400645,
5.243847851274578,
3.8200589127547118
],
[
1.4304648252553043,
5.024275828583957,
8.535576079824535
],
[
2.9555663994433448,
1.1071369409734406,
1.0923741152938016
]
] |
[
[
3.0512887417419887,
0,
0.6252047553604632
],
[
1.33474248295666,
6.131412769557398,
1.2442919983621152
],
[
0,
0,
7.758453441395757
]
] |
[
43,
43,
43,
43,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.533976
| 0
| 0.00564
| 12
| 12
|
[
"Tc",
"P"
] |
mp-1215491
|
mp-1215491
|
Zr2Al3Cr
|
# generated using pymatgen
data_Zr2Al3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24153282
_cell_length_b 5.24153282
_cell_length_c 5.24153307
_cell_angle_alpha 60.66610988
_cell_angle_beta 60.66610988
_cell_angle_gamma 60.66609703
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Al3Cr
_chemical_formula_sum 'Zr2 Al3 Cr1'
_cell_volume 103.35750926
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62892400 0.62892400 0.62892400 1
Zr Zr1 1 0.37107600 0.37107600 0.37107600 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.00000000 0.50000000 1
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2Al3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29421657
_cell_length_b 5.29421657
_cell_length_c 12.77406792
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Al3Cr
_chemical_formula_sum 'Zr6 Al9 Cr3'
_cell_volume 310.07250581
_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
Zr Zr0 1 0.33333333 0.66666667 0.29559067 1.0
Zr Zr1 1 0.33333333 0.66666667 0.03774267 1.0
Zr Zr2 1 0.00000000 0.00000000 0.62892400 1.0
Zr Zr3 1 0.00000000 0.00000000 0.37107600 1.0
Zr Zr4 1 0.66666667 0.33333333 0.96225733 1.0
Zr Zr5 1 0.66666667 0.33333333 0.70440933 1.0
Al Al6 1 0.83333333 0.16666667 0.16666667 1.0
Al Al7 1 0.33333333 0.16666667 0.16666667 1.0
Al Al8 1 0.16666667 0.33333333 0.83333333 1.0
Al Al9 1 0.50000000 0.50000000 0.50000000 1.0
Al Al10 1 0.00000000 0.50000000 0.50000000 1.0
Al Al11 1 0.83333333 0.66666667 0.16666667 1.0
Al Al12 1 0.16666667 0.83333333 0.83333333 1.0
Al Al13 1 0.66666667 0.83333333 0.83333333 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr16 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr17 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.2531594251932865,
1.6013325578430369,
3.8507179752391725
],
[
3.81880272054852,
2.7140436934991063,
6.526449977522991
],
[
3.787231314173443,
4.315376251342143,
3.851726162071622
],
[
0.7512502413025396,
2.1576881256710716,
1.2839087206905406
],
[
0,
0,
2.620766535
],
[
0,
0,
0
]
] |
[
[
4.569461663136727,
0,
2.5678174413810813
],
[
1.5025004826050792,
4.315376251342143,
2.5678174413810813
],
[
0,
0,
5.24153307
]
] |
[
40,
40,
13,
13,
13,
24
] |
[
1,
1,
1
] | -0.369016
| 0
| 0.065478
| 166
| 166
|
[
"Al",
"Cr",
"Zr"
] |
mp-1217687
|
mp-1217687
|
Tb2Al3Fe
|
# generated using pymatgen
data_Tb2Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39655421
_cell_length_b 5.39655421
_cell_length_c 5.39655397
_cell_angle_alpha 61.61239033
_cell_angle_beta 61.61239033
_cell_angle_gamma 61.61238363
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Al3Fe
_chemical_formula_sum 'Tb2 Al3 Fe1'
_cell_volume 115.14993294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62571900 0.62571900 0.62571900 1
Tb Tb1 1 0.37428100 0.37428100 0.37428100 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.00000000 1
Al Al4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb2Al3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52753621
_cell_length_b 5.52753621
_cell_length_c 13.05542785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Al3Fe
_chemical_formula_sum 'Tb6 Al9 Fe3'
_cell_volume 345.44979026
_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 0.33333333 0.66666667 0.29238567 1.0
Tb Tb1 1 0.33333333 0.66666667 0.04094767 1.0
Tb Tb2 1 0.00000000 0.00000000 0.62571900 1.0
Tb Tb3 1 0.00000000 0.00000000 0.37428100 1.0
Tb Tb4 1 0.66666667 0.33333333 0.95905233 1.0
Tb Tb5 1 0.66666667 0.33333333 0.70761433 1.0
Al Al6 1 0.83333333 0.16666667 0.16666667 1.0
Al Al7 1 0.33333333 0.16666667 0.16666667 1.0
Al Al8 1 0.16666667 0.33333333 0.83333333 1.0
Al Al9 1 0.50000000 0.50000000 0.50000000 1.0
Al Al10 1 0.00000000 0.50000000 0.50000000 1.0
Al Al11 1 0.83333333 0.66666667 0.16666667 1.0
Al Al12 1 0.16666667 0.83333333 0.83333333 1.0
Al Al13 1 0.66666667 0.83333333 0.83333333 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe16 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe17 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.3495377793843746,
1.6821643776547812,
3.9404170353087156
],
[
3.9279323016092498,
2.8122245377718142,
6.587547342548338
],
[
3.9036570013682086,
4.494388915426595,
9.245111775892791
],
[
0.7649219608713963,
2.2471944577132974,
6.679406571964264
],
[
0,
0,
2.698276985
],
[
0,
0,
0
]
] |
[
[
4.7476261592508315,
0,
2.5657052039285264
],
[
1.5298439217427926,
4.494388915426595,
2.565705203928527
],
[
0,
0,
5.39655397
]
] |
[
65,
65,
13,
13,
13,
26
] |
[
1,
1,
1
] | -0.395414
| 0
| 0.017669
| 166
| 166
|
[
"Al",
"Fe",
"Tb"
] |
mp-23066
|
mp-23066
|
Pb5(SI3)2
|
# generated using pymatgen
data_Pb5(SI3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86460754
_cell_length_b 7.86460754
_cell_length_c 15.01029181
_cell_angle_alpha 81.87949004
_cell_angle_beta 81.87949004
_cell_angle_gamma 33.37834292
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb5(SI3)2
_chemical_formula_sum 'Pb5 S2 I6'
_cell_volume 505.19842488
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.22391400 0.22391400 0.24234200 1
Pb Pb1 1 0.13146200 0.13146200 0.52843600 1
Pb Pb2 1 0.86853800 0.86853800 0.47156400 1
Pb Pb3 1 0.77608600 0.77608600 0.75765800 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.28474800 0.28474800 0.40579300 1
S S6 1 0.71525200 0.71525200 0.59420700 1
I I7 1 0.62993700 0.62993700 0.06604900 1
I I8 1 0.41819100 0.41819100 0.64292400 1
I I9 1 0.87846800 0.87846800 0.20237900 1
I I10 1 0.37006300 0.37006300 0.93395100 1
I I11 1 0.58180900 0.58180900 0.35707600 1
I I12 1 0.12153200 0.12153200 0.79762100 1
|
# generated using pymatgen
data_Pb5(SI3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.06665000
_cell_length_b 4.51710800
_cell_length_c 15.01029181
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.48018822
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb5(SI3)2
_chemical_formula_sum 'Pb10 S4 I12'
_cell_volume 1010.39685012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.72391400 0.50000000 0.75765800 1.0
Pb Pb1 1 0.63146200 0.50000000 0.47156400 1.0
Pb Pb2 1 0.86853800 0.00000000 0.52843600 1.0
Pb Pb3 1 0.77608600 0.00000000 0.24234200 1.0
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb5 1 0.22391400 0.00000000 0.75765800 1.0
Pb Pb6 1 0.13146200 0.00000000 0.47156400 1.0
Pb Pb7 1 0.36853800 0.50000000 0.52843600 1.0
Pb Pb8 1 0.27608600 0.50000000 0.24234200 1.0
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1.0
S S10 1 0.78474800 0.50000000 0.59420700 1.0
S S11 1 0.71525200 0.00000000 0.40579300 1.0
S S12 1 0.28474800 0.00000000 0.59420700 1.0
S S13 1 0.21525200 0.50000000 0.40579300 1.0
I I14 1 0.62993700 0.00000000 0.93395100 1.0
I I15 1 0.91819100 0.50000000 0.35707600 1.0
I I16 1 0.87846800 0.00000000 0.79762100 1.0
I I17 1 0.87006300 0.50000000 0.06604900 1.0
I I18 1 0.58180900 0.00000000 0.64292400 1.0
I I19 1 0.62153200 0.50000000 0.20237900 1.0
I I20 1 0.12993700 0.50000000 0.93395100 1.0
I I21 1 0.41819100 0.00000000 0.35707600 1.0
I I22 1 0.37846800 0.50000000 0.79762100 1.0
I I23 1 0.37006300 0.00000000 0.06604900 1.0
I I24 1 0.08180900 0.50000000 0.64292400 1.0
I I25 1 0.12153200 0.00000000 0.20237900 1.0
|
[
[
2.258554000667046,
4.114212871640888,
3.0242052202973357
],
[
2.2585540006670466,
5.491925643780523,
7.113146093948015
],
[
3.840733522545354e-17,
1.9590368672502563,
6.786225717352876
],
[
-4.569977921700163e-16,
3.3367496393898914,
10.875166591003557
],
[
0,
0,
0
],
[
2.2585540006670466,
3.2076691648487947,
5.612815841335369
],
[
-1.053675820245425e-16,
4.243293346181985,
8.286555969965523
],
[
-9.298379164437611e-17,
5.514651079439168,
0.16919398880151398
],
[
2.2585540006670466,
1.2191115841298346,
9.46871034330529
],
[
-3.069261045252802e-17,
1.8110607517811834,
2.76774318765219
],
[
2.258554000667046,
1.9363114315916132,
13.730177822499376
],
[
-8.07299719787735e-17,
6.231850926900944,
4.430661467995602
],
[
2.2585540006670466,
5.639901759249595,
11.1316286236487
]
] |
[
[
4.517108001334093,
0,
2.765930927618348e-16
],
[
-2.2585540006670466,
7.45096251103078,
-1.1109199986991085
],
[
0,
0,
15.01029181
]
] |
[
82,
82,
82,
82,
82,
16,
16,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.853922
| 1.9432
| 0.025141
| 12
| 12
|
[
"I",
"Pb",
"S"
] |
mp-1079893
|
mp-1079893
|
BaTiSe3
|
# generated using pymatgen
data_BaTiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12279216
_cell_length_b 7.12279216
_cell_length_c 6.06651300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000147
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiSe3
_chemical_formula_sum 'Ba2 Ti2 Se6'
_cell_volume 266.54485357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333300 0.66666700 0.75000000 1
Ba Ba1 1 0.66666700 0.33333300 0.25000000 1
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.16850600 0.83149400 0.25000000 1
Se Se5 1 0.16850600 0.33701300 0.25000000 1
Se Se6 1 0.66298700 0.83149400 0.25000000 1
Se Se7 1 0.83149400 0.16850600 0.75000000 1
Se Se8 1 0.83149400 0.66298700 0.75000000 1
Se Se9 1 0.33701300 0.16850600 0.75000000 1
|
# generated using pymatgen
data_BaTiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12279216
_cell_length_b 7.12279216
_cell_length_c 6.06651300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiSe3
_chemical_formula_sum 'Ba2 Ti2 Se6'
_cell_volume 266.54485767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.75000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.25000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.16850600 0.83149400 0.25000000 1.0
Se Se5 1 0.16850600 0.33701200 0.25000000 1.0
Se Se6 1 0.66298800 0.83149400 0.25000000 1.0
Se Se7 1 0.83149400 0.16850600 0.75000000 1.0
Se Se8 1 0.83149400 0.66298800 0.75000000 1.0
Se Se9 1 0.33701200 0.16850600 0.75000000 1.0
|
[
[
1.5166282500000015,
4.11234591004283,
1.055077446313466e-7
],
[
4.54988475,
2.056172955021414,
3.561396132753873
],
[
3.0332565,
0,
1.8573339318589517e-16
],
[
0,
0,
0
],
[
4.549884750000001,
5.129086425187729,
1.7610463880241463
],
[
4.549884750000001,
5.129086425187729,
-1.7610390020448141
],
[
4.54988475,
2.078871048271896,
0.000003614732302676877
],
[
1.5166282500000003,
1.0394324398765151,
1.8003498502374724
],
[
1.5166282500000003,
1.0394324398765158,
5.322435240306433
],
[
1.5166282500000021,
4.089647816792348,
3.5613926235293154
]
] |
[
[
6.066513,
0,
3.7146678637179035e-16
],
[
2.3616598245525354e-15,
6.168518865064244,
-3.5613959217383826
],
[
0,
0,
7.12279216
]
] |
[
56,
56,
22,
22,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.77017
| 0
| 0
| 194
| 194
|
[
"Ba",
"Se",
"Ti"
] |
mp-1077503
|
mp-1077503
|
TiSi2
|
# generated using pymatgen
data_TiSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97971100
_cell_length_b 6.97971100
_cell_length_c 3.57180800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.45694381
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSi2
_chemical_formula_sum 'Ti2 Si4'
_cell_volume 85.79819382
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89724900 0.10275100 0.75000000 1
Ti Ti1 1 0.10275100 0.89724900 0.25000000 1
Si Si2 1 0.55977000 0.44023000 0.75000000 1
Si Si3 1 0.44023000 0.55977000 0.25000000 1
Si Si4 1 0.24984500 0.75015500 0.75000000 1
Si Si5 1 0.75015500 0.24984500 0.25000000 1
|
# generated using pymatgen
data_TiSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55916800
_cell_length_b 13.49806600
_cell_length_c 3.57180800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSi2
_chemical_formula_sum 'Ti4 Si8'
_cell_volume 171.59638760
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.60275100 0.75000000 1.0
Ti Ti1 1 0.00000000 0.89724900 0.25000000 1.0
Ti Ti2 1 0.00000000 0.10275100 0.75000000 1.0
Ti Ti3 1 0.50000000 0.39724900 0.25000000 1.0
Si Si4 1 0.50000000 0.94023000 0.75000000 1.0
Si Si5 1 0.00000000 0.55977000 0.25000000 1.0
Si Si6 1 0.00000000 0.75015500 0.75000000 1.0
Si Si7 1 0.50000000 0.74984500 0.25000000 1.0
Si Si8 1 0.00000000 0.44023000 0.75000000 1.0
Si Si9 1 0.50000000 0.05977000 0.25000000 1.0
Si Si10 1 0.50000000 0.25015500 0.75000000 1.0
Si Si11 1 0.00000000 0.24984500 0.25000000 1.0
|
[
[
3.08791674026427,
2.6788559999999997,
4.731145011467138
],
[
0.35362149523587527,
0.8929519999999999,
1.341101707590936
],
[
1.9264698580859163,
2.6788559999999997,
0.3263833723971384
],
[
1.5150683774142288,
0.8929519999999999,
5.745863346660936
],
[
0.859851120448534,
2.6788559999999997,
3.2609663763180645
],
[
2.581687115051611,
0.8929519999999999,
2.8112803427400093
]
] |
[
[
3.4415382355001447,
0,
-0.9074642809419257
],
[
5.743905345096206e-16,
3.571808,
2.1871016171844545e-16
],
[
0,
0,
6.979711
]
] |
[
22,
22,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.514055
| 0
| 0
| 63
| 63
|
[
"Si",
"Ti"
] |
mp-1103757
|
mp-1103757
|
Cu5Sn2Se7
|
# generated using pymatgen
data_Cu5Sn2Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98932052
_cell_length_b 6.98932052
_cell_length_c 9.03011780
_cell_angle_alpha 82.58986953
_cell_angle_beta 82.58986953
_cell_angle_gamma 48.27268935
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu5Sn2Se7
_chemical_formula_sum 'Cu5 Sn2 Se7'
_cell_volume 325.91772736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.73287800 0.26712200 0.50000000 1
Cu Cu1 1 0.88701300 0.40264400 0.07292500 1
Cu Cu2 1 0.59735600 0.11298700 0.92707500 1
Cu Cu3 1 0.44582300 0.97917300 0.35751600 1
Cu Cu4 1 0.02082700 0.55417700 0.64248400 1
Sn Sn5 1 0.14792700 0.70088500 0.22412300 1
Sn Sn6 1 0.29911500 0.85207300 0.77587700 1
Se Se7 1 0.35399800 0.34921200 0.44362900 1
Se Se8 1 0.65078800 0.64600200 0.55637100 1
Se Se9 1 0.51270700 0.48729300 0.00000000 1
Se Se10 1 0.04766300 0.11330900 0.29151800 1
Se Se11 1 0.88669100 0.95233700 0.70848200 1
Se Se12 1 0.74209200 0.80727800 0.13886600 1
Se Se13 1 0.19272200 0.25790800 0.86113400 1
|
# generated using pymatgen
data_Cu5Sn2Se7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.75655801
_cell_length_b 5.71599800
_cell_length_c 9.03011780
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.12460631
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu5Sn2Se7
_chemical_formula_sum 'Cu10 Sn4 Se14'
_cell_volume 651.83545550
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.26712200 0.50000000 1.0
Cu Cu1 1 0.64482850 0.75781550 0.92707500 1.0
Cu Cu2 1 0.85517150 0.25781550 0.07292500 1.0
Cu Cu3 1 0.71249800 0.26667500 0.64248400 1.0
Cu Cu4 1 0.78750200 0.76667500 0.35751600 1.0
Cu Cu5 1 0.50000000 0.76712200 0.50000000 1.0
Cu Cu6 1 0.14482850 0.25781550 0.92707500 1.0
Cu Cu7 1 0.35517150 0.75781550 0.07292500 1.0
Cu Cu8 1 0.21249800 0.76667500 0.64248400 1.0
Cu Cu9 1 0.28750200 0.26667500 0.35751600 1.0
Sn Sn10 1 0.92440600 0.77647900 0.77587700 1.0
Sn Sn11 1 0.57559400 0.27647900 0.22412300 1.0
Sn Sn12 1 0.42440600 0.27647900 0.77587700 1.0
Sn Sn13 1 0.07559400 0.77647900 0.22412300 1.0
Se Se14 1 0.85160500 0.49760700 0.55637100 1.0
Se Se15 1 0.64839500 0.99760700 0.44362900 1.0
Se Se16 1 0.00000000 0.48729300 0.00000000 1.0
Se Se17 1 0.58048600 0.53282300 0.70848200 1.0
Se Se18 1 0.91951400 0.03282300 0.29151800 1.0
Se Se19 1 0.77468500 0.03259300 0.86113400 1.0
Se Se20 1 0.72531500 0.53259300 0.13886600 1.0
Se Se21 1 0.35160500 0.99760700 0.55637100 1.0
Se Se22 1 0.14839500 0.49760700 0.44362900 1.0
Se Se23 1 0.50000000 0.98729300 0.00000000 1.0
Se Se24 1 0.08048600 0.03282300 0.70848200 1.0
Se Se25 1 0.41951400 0.53282300 0.29151800 1.0
Se Se26 1 0.27468500 0.53259300 0.86113400 1.0
Se Se27 1 0.22531500 0.03259300 0.13886600 1.0
|
[
[
1.526868818400008,
0,
4.5150589
],
[
-1.3843261182148847,
4.485290793475701,
0.018204534925329648
],
[
1.4736728829905719,
1.8289697728643644,
8.110494083581123
],
[
1.524313767292932,
3.6307250826878024,
2.7100919603492852
],
[
4.382312768498388,
2.683535483652263,
5.418606658157169
],
[
4.438352412914025,
0.9546404265038226,
1.8875733284777536
],
[
1.5803534117085678,
5.3596201398362435,
6.241125290028701
],
[
2.8443206179856886,
1.8740093934840683,
3.7384899306207307
],
[
-0.013678383219768263,
4.440251172855997,
4.390208687885723
],
[
2.785365814588822,
0,
9.0301178
],
[
3.0456152036385906,
5.297841414455173,
1.876125947810233
],
[
0.1876162024331344,
1.0164191518848924,
6.252572670696221
],
[
0.18630152289258037,
2.8453952390098234,
0.8477698126583629
],
[
3.0443005240980368,
3.4688653273302417,
7.28092880584809
]
] |
[
[
5.715998002410914,
0,
3.500039328792595e-16
],
[
-2.8579990012054566,
6.314260566340066,
-0.9014191814935464
],
[
0,
0,
9.0301178
]
] |
[
29,
29,
29,
29,
29,
50,
50,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.518272
| 0
| 0
| 5
| 5
|
[
"Cu",
"Se",
"Sn"
] |
mp-1209102
|
mp-1209102
|
Sr2GdTaO6
|
# generated using pymatgen
data_Sr2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85682661
_cell_length_b 6.00863600
_cell_length_c 8.36740687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.12495377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdTaO6
_chemical_formula_sum 'Sr4 Gd2 Ta2 O12'
_cell_volume 294.46122682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01107500 0.45638100 0.25259400 1
Sr Sr1 1 0.98892500 0.54361900 0.74740600 1
Sr Sr2 1 0.48892500 0.95638100 0.24740600 1
Sr Sr3 1 0.51107500 0.04361900 0.75259400 1
Gd Gd4 1 0.00000000 0.00000000 0.50000000 1
Gd Gd5 1 0.50000000 0.50000000 0.00000000 1
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1
Ta Ta7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.91412600 0.03080000 0.23207800 1
O O9 1 0.08587400 0.96920000 0.76792200 1
O O10 1 0.58587400 0.53080000 0.26792200 1
O O11 1 0.41412600 0.46920000 0.73207800 1
O O12 1 0.19024100 0.72741100 0.05028500 1
O O13 1 0.80975900 0.27258900 0.94971500 1
O O14 1 0.30975900 0.22741100 0.44971500 1
O O15 1 0.69024100 0.77258900 0.55028500 1
O O16 1 0.27526400 0.19179500 0.04136900 1
O O17 1 0.72473600 0.80820500 0.95863100 1
O O18 1 0.22473600 0.69179500 0.45863100 1
O O19 1 0.77526400 0.30820500 0.54136900 1
|
# generated using pymatgen
data_Sr2GdTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85682661
_cell_length_b 6.00863600
_cell_length_c 10.20304680
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.90648711
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdTaO6
_chemical_formula_sum 'Sr4 Gd2 Ta2 O12'
_cell_volume 294.46122674
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24151900 0.45638100 0.25259400 1.0
Sr Sr1 1 0.75848100 0.54361900 0.74740600 1.0
Sr Sr2 1 0.75848100 0.95638100 0.24740600 1.0
Sr Sr3 1 0.24151900 0.04361900 0.75259400 1.0
Gd Gd4 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd5 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.31795200 0.03080000 0.23207800 1.0
O O9 1 0.68204800 0.96920000 0.76792200 1.0
O O10 1 0.68204800 0.53080000 0.26792200 1.0
O O11 1 0.31795200 0.46920000 0.73207800 1.0
O O12 1 0.86004400 0.72741100 0.05028500 1.0
O O13 1 0.13995600 0.27258900 0.94971500 1.0
O O14 1 0.13995600 0.22741100 0.44971500 1.0
O O15 1 0.86004400 0.77258900 0.55028500 1.0
O O16 1 0.76610500 0.19179500 0.04136900 1.0
O O17 1 0.23389500 0.80820500 0.95863100 1.0
O O18 1 0.23389500 0.69179500 0.45863100 1.0
O O19 1 0.76610500 0.30820500 0.54136900 1.0
|
[
[
0.06486420045424947,
2.742227306316,
2.1134153113001375
],
[
5.791948481645041,
3.2664086936839998,
6.241218680989487
],
[
2.863542140595395,
5.746545306316,
2.0639016848446747
],
[
2.9932705415038945,
0.262090693684,
6.29073230744495
],
[
0,
0,
4.183703435
],
[
2.9284063410496453,
3.004318,
-0.006386438855187799
],
[
0,
0,
0
],
[
2.9284063410496453,
3.004318,
4.177316996144812
],
[
5.353864749836696,
0.1850659888,
1.930215031965985
],
[
0.5029479322625942,
5.8235700112,
6.4244189603236395
],
[
3.4313542733122397,
3.1893839888000004,
2.2343290864684513
],
[
2.4254584087870508,
2.8192520112,
6.120304905821173
],
[
1.1142059014552508,
4.370747921396,
0.41832512942945066
],
[
4.7426067806440395,
1.6378880786040002,
7.936308862860174
],
[
1.8142004395943943,
1.366429921396,
3.7589918667153617
],
[
4.042612242504896,
4.642206078604,
4.595642125574263
],
[
1.6121696861253791,
1.15242634162,
0.34263534139496116
],
[
4.244642995973912,
4.85620965838,
8.011998650894663
],
[
1.316236654924266,
4.1567443416200005,
3.8346816547498515
],
[
4.540576027175024,
1.85189165838,
4.519952337539773
]
] |
[
[
5.8568126820992905,
0,
-0.012772877710375967
],
[
-3.679228422320778e-16,
6.008636,
3.679228422320778e-16
],
[
0,
0,
8.36740687
]
] |
[
38,
38,
38,
38,
64,
64,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.564721
| 3.557
| 0
| 14
| 14
|
[
"Gd",
"O",
"Sr",
"Ta"
] |
mp-570232
|
mp-570232
|
TbCl3
|
# generated using pymatgen
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53127800
_cell_length_b 6.53127800
_cell_length_c 11.73480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCl3
_chemical_formula_sum 'Tb4 Cl12'
_cell_volume 500.57844225
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.67318400 1
Tb Tb1 1 0.00000000 0.00000000 0.32681600 1
Tb Tb2 1 0.50000000 0.50000000 0.82681600 1
Tb Tb3 1 0.50000000 0.50000000 0.17318400 1
Cl Cl4 1 0.79034200 0.20965800 0.82904500 1
Cl Cl5 1 0.18748800 0.81251200 0.50000000 1
Cl Cl6 1 0.70965800 0.70965800 0.32904500 1
Cl Cl7 1 0.81251200 0.18748800 0.50000000 1
Cl Cl8 1 0.20965800 0.79034200 0.17095500 1
Cl Cl9 1 0.29034200 0.29034200 0.67095500 1
Cl Cl10 1 0.20965800 0.79034200 0.82904500 1
Cl Cl11 1 0.79034200 0.20965800 0.17095500 1
Cl Cl12 1 0.31251200 0.31251200 0.00000000 1
Cl Cl13 1 0.29034200 0.29034200 0.32904500 1
Cl Cl14 1 0.68748800 0.68748800 0.00000000 1
Cl Cl15 1 0.70965800 0.70965800 0.67095500 1
|
# generated using pymatgen
data_TbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53127800
_cell_length_b 6.53127800
_cell_length_c 11.73480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCl3
_chemical_formula_sum 'Tb4 Cl12'
_cell_volume 500.57844225
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.67318400 1.0
Tb Tb1 1 0.00000000 0.00000000 0.32681600 1.0
Tb Tb2 1 0.50000000 0.50000000 0.82681600 1.0
Tb Tb3 1 0.50000000 0.50000000 0.17318400 1.0
Cl Cl4 1 0.79034200 0.20965800 0.82904500 1.0
Cl Cl5 1 0.18748800 0.81251200 0.50000000 1.0
Cl Cl6 1 0.70965800 0.70965800 0.32904500 1.0
Cl Cl7 1 0.81251200 0.18748800 0.50000000 1.0
Cl Cl8 1 0.20965800 0.79034200 0.17095500 1.0
Cl Cl9 1 0.29034200 0.29034200 0.67095500 1.0
Cl Cl10 1 0.20965800 0.79034200 0.82904500 1.0
Cl Cl11 1 0.79034200 0.20965800 0.17095500 1.0
Cl Cl12 1 0.31251200 0.31251200 0.00000000 1.0
Cl Cl13 1 0.29034200 0.29034200 0.32904500 1.0
Cl Cl14 1 0.68748800 0.68748800 0.00000000 1.0
Cl Cl15 1 0.70965800 0.70965800 0.67095500 1.0
|
[
[
0,
0,
7.8996816227519995
],
[
0,
0,
3.835121377248
],
[
3.265639,
3.265639,
9.702522877248
],
[
3.265639,
3.265639,
2.032280122752
],
[
5.161943317076,
1.369334682924,
9.728679753135001
],
[
1.2245362496639998,
5.306741750336,
5.8674015
],
[
4.6349736829240005,
4.6349736829240005,
3.861278253135
],
[
5.306741750336,
1.224536249664,
5.8674015
],
[
1.3693346829239998,
5.161943317076,
2.006123246865
],
[
1.896304317076,
1.8963043170760001,
7.873524746865
],
[
1.3693346829239998,
5.161943317076,
9.728679753135001
],
[
5.161943317076,
1.369334682924,
2.006123246865
],
[
2.041102750336,
2.041102750336,
2.499629949929842e-16
],
[
1.896304317076,
1.8963043170760001,
3.8612782531349996
],
[
4.490175249664,
4.490175249664,
5.498878747111686e-16
],
[
4.6349736829240005,
4.6349736829240005,
7.873524746865
]
] |
[
[
6.531278,
0,
3.9992543485207636e-16
],
[
-3.9992543485207636e-16,
6.531278,
3.9992543485207636e-16
],
[
0,
0,
11.734803
]
] |
[
65,
65,
65,
65,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.723705
| 4.6475
| 0
| 136
| 136
|
[
"Tb",
"Cl"
] |
mp-1120769
|
mp-1120769
|
RuPt
|
# generated using pymatgen
data_RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74632800
_cell_length_b 2.74632800
_cell_length_c 3.91487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuPt
_chemical_formula_sum 'Ru1 Pt1'
_cell_volume 29.52722262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74632800
_cell_length_b 2.74632800
_cell_length_c 3.91487400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuPt
_chemical_formula_sum 'Ru1 Pt1'
_cell_volume 29.52722262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.373164,
1.373164,
1.9574370000000003
]
] |
[
[
2.746328,
0,
1.681640897304376e-16
],
[
-1.681640897304376e-16,
2.746328,
1.681640897304376e-16
],
[
0,
0,
3.914874
]
] |
[
44,
78
] |
[
1,
1,
1
] | 0.075696
| 0
| 0.075696
| 123
| 123
|
[
"Pt",
"Ru"
] |
mp-1215923
|
mp-1215923
|
YTh
|
# generated using pymatgen
data_YTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52874988
_cell_length_b 3.52874988
_cell_length_c 5.94979200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999767
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTh
_chemical_formula_sum 'Y1 Th1'
_cell_volume 64.16145102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_YTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52874988
_cell_length_b 3.52874988
_cell_length_c 5.94979200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTh
_chemical_formula_sum 'Y1 Th1'
_cell_volume 64.16144967
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7643750021376463,
1.018662334602034,
2.974896000000001
]
] |
[
[
3.5287500042752917,
0,
9.99613520464857e-16
],
[
-1.7643750021376454,
3.055987003806102,
2.1607361227668033e-16
],
[
0,
0,
5.949792
]
] |
[
39,
90
] |
[
1,
1,
1
] | 0.069214
| 0
| 0.069214
| 187
| 187
|
[
"Th",
"Y"
] |
mp-1211056
|
mp-1211056
|
LiMoN2
|
# generated using pymatgen
data_LiMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58436205
_cell_length_b 5.58436205
_cell_length_c 5.58436172
_cell_angle_alpha 30.26088121
_cell_angle_beta 30.26088121
_cell_angle_gamma 30.26088640
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMoN2
_chemical_formula_sum 'Li1 Mo1 N2'
_cell_volume 39.18956556
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41373400 0.41373400 0.41373400 1
Mo Mo1 1 0.58581400 0.58581400 0.58581400 1
N N2 1 0.84214200 0.84214200 0.84214200 1
N N3 1 0.99701000 0.99701000 0.99701000 1
|
# generated using pymatgen
data_LiMoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91523171
_cell_length_b 2.91523171
_cell_length_c 15.97404640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMoN2
_chemical_formula_sum 'Li3 Mo3 N6'
_cell_volume 117.56870449
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.08040067 1.0
Li Li1 1 0.00000000 0.00000000 0.41373400 1.0
Li Li2 1 0.66666667 0.33333333 0.74706733 1.0
Mo Mo3 1 0.33333333 0.66666667 0.25248067 1.0
Mo Mo4 1 0.00000000 0.00000000 0.58581400 1.0
Mo Mo5 1 0.66666667 0.33333333 0.91914733 1.0
N N6 1 0.66666667 0.33333333 0.17547533 1.0
N N7 1 0.66666667 0.33333333 0.33034333 1.0
N N8 1 0.33333333 0.66666667 0.50880867 1.0
N N9 1 0.33333333 0.66666667 0.66367667 1.0
N N10 1 0.00000000 0.00000000 0.84214200 1.0
N N11 1 0.00000000 0.00000000 0.99701000 1.0
|
[
[
1.7039156235002209,
1.031733248681943,
4.867044310602547
],
[
2.4126071994691234,
1.4608511298161715,
2.246053663020495
],
[
3.468264418698301,
2.1000592204448005,
3.926223781943012
],
[
4.106070363532983,
2.4862553386194612,
1.5673931240528582
]
] |
[
[
2.8141723628232276,
0,
0.7609258680577212
],
[
1.3042119698644918,
2.4937115361124373,
0.7609258680577213
],
[
0,
0,
5.58436172
]
] |
[
3,
42,
7,
7
] |
[
1,
1,
1
] | -0.67168
| 0
| 0
| 160
| 160
|
[
"Li",
"Mo",
"N"
] |
mp-12668
|
mp-12668
|
Tb2SO2
|
# generated using pymatgen
data_Tb2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83263005
_cell_length_b 3.83263005
_cell_length_c 6.64590500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000085
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SO2
_chemical_formula_sum 'Tb2 S1 O2'
_cell_volume 84.54317576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.71785200 1
Tb Tb1 1 0.33333300 0.66666700 0.28214800 1
S S2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.66666700 0.33333300 0.37058200 1
O O4 1 0.33333300 0.66666700 0.62941800 1
|
# generated using pymatgen
data_Tb2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83263005
_cell_length_b 3.83263005
_cell_length_c 6.64590500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SO2
_chemical_formula_sum 'Tb2 S1 O2'
_cell_volume 84.54317652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.71785200 1.0
Tb Tb1 1 0.33333333 0.66666667 0.28214800 1.0
S S2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.66666667 0.33333333 0.37058200 1.0
O O4 1 0.33333333 0.66666667 0.62941800 1.0
|
[
[
4.50283144076345e-16,
2.2127700005481175,
1.8751288039399994
],
[
1.9163150003796725,
1.1063850002740585,
4.77077619606
],
[
0,
0,
0
],
[
4.50283144076345e-16,
2.2127700005481175,
4.183052233290001
],
[
1.9163150003796725,
1.1063850002740585,
2.4628527667099998
]
] |
[
[
3.8326300007593446,
0,
1.0856957174797336e-15
],
[
-1.9163150003796723,
3.319155000822176,
2.34680906152423e-16
],
[
0,
0,
6.645905
]
] |
[
65,
65,
16,
8,
8
] |
[
1,
1,
1
] | -3.577321
| 3.1344
| 0
| 164
| 164
|
[
"O",
"S",
"Tb"
] |
mp-865487
|
mp-865487
|
VZnRh2
|
# generated using pymatgen
data_VZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28407997
_cell_length_b 4.28407997
_cell_length_c 4.28407997
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnRh2
_chemical_formula_sum 'V1 Zn1 Rh2'
_cell_volume 55.59781325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_VZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05860400
_cell_length_b 6.05860400
_cell_length_c 6.05860400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnRh2
_chemical_formula_sum 'V4 Zn4 Rh8'
_cell_volume 222.39125253
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.00000000 0.50000000 0.50000000 1.0
V V2 1 0.50000000 0.00000000 0.50000000 1.0
V V3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.473414723909384,
1.7489683239629772,
4.28407997
],
[
1.236707361954692,
0.8744841619814897,
2.142039985000001
],
[
3.710122085864075,
2.623452485944466,
6.426119954999999
]
] |
[
[
3.710122085864075,
0,
2.1420399850000003
],
[
1.2367073619546909,
3.4979366479259544,
2.142039985
],
[
0,
0,
4.284079969999999
]
] |
[
23,
30,
45,
45
] |
[
1,
1,
1
] | -0.409903
| 0
| 0
| 225
| 225
|
[
"V",
"Zn",
"Rh"
] |
mp-1102776
|
mp-1102776
|
Yb2Pt
|
# generated using pymatgen
data_Yb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40739700
_cell_length_b 7.56800800
_cell_length_c 8.91534100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Pt
_chemical_formula_sum 'Yb8 Pt4'
_cell_volume 297.37312259
_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
Yb Yb0 1 0.25000000 0.85596100 0.93003400 1
Yb Yb1 1 0.25000000 0.35596100 0.56996600 1
Yb Yb2 1 0.75000000 0.14403900 0.06996600 1
Yb Yb3 1 0.75000000 0.64403900 0.43003400 1
Yb Yb4 1 0.25000000 0.97521100 0.33393900 1
Yb Yb5 1 0.25000000 0.47521100 0.16606100 1
Yb Yb6 1 0.75000000 0.02478900 0.66606100 1
Yb Yb7 1 0.75000000 0.52478900 0.83393900 1
Pt Pt8 1 0.25000000 0.24409900 0.88127400 1
Pt Pt9 1 0.25000000 0.74409900 0.61872600 1
Pt Pt10 1 0.75000000 0.75590100 0.11872600 1
Pt Pt11 1 0.75000000 0.25590100 0.38127400 1
|
# generated using pymatgen
data_Yb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40739700
_cell_length_b 7.56800800
_cell_length_c 8.91534100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Pt
_chemical_formula_sum 'Yb8 Pt4'
_cell_volume 297.37312259
_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
Yb Yb0 1 0.25000000 0.35596100 0.43003400 1.0
Yb Yb1 1 0.25000000 0.85596100 0.06996600 1.0
Yb Yb2 1 0.75000000 0.64403900 0.56996600 1.0
Yb Yb3 1 0.75000000 0.14403900 0.93003400 1.0
Yb Yb4 1 0.25000000 0.47521100 0.83393900 1.0
Yb Yb5 1 0.25000000 0.97521100 0.66606100 1.0
Yb Yb6 1 0.75000000 0.52478900 0.16606100 1.0
Yb Yb7 1 0.75000000 0.02478900 0.33393900 1.0
Pt Pt8 1 0.25000000 0.74409900 0.38127400 1.0
Pt Pt9 1 0.25000000 0.24409900 0.11872600 1.0
Pt Pt10 1 0.75000000 0.25590100 0.61872600 1.0
Pt Pt11 1 0.75000000 0.75590100 0.88127400 1.0
|
[
[
1.1018492499999994,
6.477919695688,
8.291570251594
],
[
1.1018492499999997,
2.693915695688,
5.081441248406
],
[
3.3055477499999997,
1.090088304312,
0.6237707484060002
],
[
3.3055477499999992,
4.874092304312,
3.8338997515940005
],
[
1.1018492499999994,
7.380404649688,
2.9771800581990004
],
[
1.1018492499999997,
3.596400649688,
1.480490441801
],
[
3.3055477499999997,
0.18760335031199998,
5.938160941801
],
[
3.3055477499999992,
3.9716073503119995,
7.434850558199
],
[
1.1018492499999997,
1.847343184792,
7.856858224434
],
[
1.1018492499999994,
5.631347184791999,
5.516153275566
],
[
3.3055477499999992,
5.720664815208,
1.0584827755660005
],
[
3.3055477499999997,
1.9366608152079998,
3.3991877244340003
]
] |
[
[
4.407397,
0,
2.698752314310823e-16
],
[
-4.634068386560781e-16,
7.568008,
4.634068386560781e-16
],
[
0,
0,
8.915341
]
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.949677
| 0
| 0
| 62
| 62
|
[
"Pt",
"Yb"
] |
mp-11512
|
mp-11512
|
LiAl2Ir
|
# generated using pymatgen
data_LiAl2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27494840
_cell_length_b 4.27494840
_cell_length_c 4.27494840
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Ir
_chemical_formula_sum 'Li1 Al2 Ir1'
_cell_volume 55.24304794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiAl2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04569001
_cell_length_b 6.04569001
_cell_length_c 6.04569001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl2Ir
_chemical_formula_sum 'Li4 Al8 Ir4'
_cell_volume 220.97219238
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Al Al4 1 0.75000000 0.25000000 0.25000000 1.0
Al Al5 1 0.75000000 0.25000000 0.75000000 1.0
Al Al6 1 0.75000000 0.75000000 0.75000000 1.0
Al Al7 1 0.75000000 0.75000000 0.25000000 1.0
Al Al8 1 0.25000000 0.25000000 0.75000000 1.0
Al Al9 1 0.25000000 0.25000000 0.25000000 1.0
Al Al10 1 0.25000000 0.75000000 0.25000000 1.0
Al Al11 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.468142609511761,
1.745240376121226,
4.2749483999999995
],
[
1.2340713047558804,
0.8726201880606133,
2.1374741999999998
],
[
3.702213914267641,
2.6178605641818398,
6.4124226
],
[
0,
0,
0
]
] |
[
[
3.7022139142676407,
0,
2.1374741999999998
],
[
1.2340713047558811,
3.490480752242453,
2.1374741999999998
],
[
0,
0,
4.2749484
]
] |
[
3,
13,
13,
77
] |
[
1,
1,
1
] | -0.736202
| 0
| 0
| 225
| 225
|
[
"Li",
"Al",
"Ir"
] |
mp-1113356
|
mp-1113356
|
Cs2NdCuBr6
|
# generated using pymatgen
data_Cs2NdCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94165768
_cell_length_b 7.94165768
_cell_length_c 7.94165768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NdCuBr6
_chemical_formula_sum 'Cs2 Nd1 Cu1 Br6'
_cell_volume 354.17548049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75781500 0.24218500 0.24218500 1
Br Br5 1 0.24218500 0.24218500 0.75781500 1
Br Br6 1 0.24218500 0.75781500 0.75781500 1
Br Br7 1 0.24218500 0.75781500 0.24218500 1
Br Br8 1 0.75781500 0.24218500 0.75781500 1
Br Br9 1 0.75781500 0.75781500 0.24218500 1
|
# generated using pymatgen
data_Cs2NdCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23120000
_cell_length_b 11.23120000
_cell_length_c 11.23120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NdCuBr6
_chemical_formula_sum 'Cs8 Nd4 Cu4 Br24'
_cell_volume 1416.70192149
_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
Nd Nd8 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24218500 0.00000000 1.0
Br Br17 1 0.74218500 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75781500 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74218500 1.0
Br Br20 1 0.00000000 0.50000000 0.25781500 1.0
Br Br21 1 0.75781500 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74218500 0.50000000 1.0
Br Br23 1 0.74218500 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25781500 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24218500 1.0
Br Br26 1 0.00000000 0.00000000 0.75781500 1.0
Br Br27 1 0.75781500 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24218500 0.50000000 1.0
Br Br29 1 0.24218500 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75781500 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24218500 1.0
Br Br32 1 0.50000000 0.50000000 0.75781500 1.0
Br Br33 1 0.25781500 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74218500 0.00000000 1.0
Br Br35 1 0.24218500 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25781500 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74218500 1.0
Br Br38 1 0.50000000 0.00000000 0.25781500 1.0
Br Br39 1 0.25781500 0.50000000 0.00000000 1.0
|
[
[
2.2925590996799263,
1.6210840856546054,
3.9708288399999967
],
[
6.877677299039787,
4.863252256963813,
11.912486519999998
],
[
4.585118199359857,
3.2421681713092094,
7.941657679999998
],
[
0,
0,
0
],
[
3.403005950791895,
4.913927345481376,
5.894179205230799
],
[
2.220893702223934,
1.5704089971370416,
7.941657679999998
],
[
5.767230447927821,
1.5704089971370425,
9.989136154769199
],
[
3.403005950791895,
4.913927345481376,
9.989136154769199
],
[
5.767230447927821,
1.5704089971370425,
5.894179205230799
],
[
6.949342696495782,
4.913927345481376,
7.941657679999999
]
] |
[
[
6.877677299039789,
0,
3.970828839999999
],
[
2.2925590996799277,
6.484336342618416,
3.9708288400000002
],
[
0,
0,
7.941657679999999
]
] |
[
55,
55,
60,
29,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.843026
| 2.2676
| 0.024891
| 225
| 225
|
[
"Br",
"Cs",
"Cu",
"Nd"
] |
mp-1105674
|
mp-1105674
|
Mg2BeB2Ir5
|
# generated using pymatgen
data_Mg2BeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28687200
_cell_length_b 9.28687200
_cell_length_c 2.89891100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2BeB2Ir5
_chemical_formula_sum 'Mg4 Be2 B4 Ir10'
_cell_volume 250.01945359
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82337200 0.32337200 0.00000000 1
Mg Mg1 1 0.17662800 0.67662800 0.00000000 1
Mg Mg2 1 0.32337200 0.17662800 0.00000000 1
Mg Mg3 1 0.67662800 0.82337200 0.00000000 1
Be Be4 1 0.50000000 0.50000000 0.00000000 1
Be Be5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.63021800 0.13021800 0.00000000 1
B B7 1 0.36978200 0.86978200 0.00000000 1
B B8 1 0.13021800 0.36978200 0.00000000 1
B B9 1 0.86978200 0.63021800 0.00000000 1
Ir Ir10 1 0.50000000 0.00000000 0.50000000 1
Ir Ir11 1 0.00000000 0.50000000 0.50000000 1
Ir Ir12 1 0.70691400 0.56824000 0.50000000 1
Ir Ir13 1 0.29308600 0.43176000 0.50000000 1
Ir Ir14 1 0.20691400 0.93176000 0.50000000 1
Ir Ir15 1 0.79308600 0.06824000 0.50000000 1
Ir Ir16 1 0.43176000 0.70691400 0.50000000 1
Ir Ir17 1 0.56824000 0.29308600 0.50000000 1
Ir Ir18 1 0.06824000 0.20691400 0.50000000 1
Ir Ir19 1 0.93176000 0.79308600 0.50000000 1
|
# generated using pymatgen
data_Mg2BeB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28687200
_cell_length_b 9.28687200
_cell_length_c 2.89891100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2BeB2Ir5
_chemical_formula_sum 'Mg4 Be2 B4 Ir10'
_cell_volume 250.01945359
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32337200 0.82337200 0.00000000 1.0
Mg Mg1 1 0.67662800 0.17662800 0.00000000 1.0
Mg Mg2 1 0.17662800 0.32337200 0.00000000 1.0
Mg Mg3 1 0.82337200 0.67662800 0.00000000 1.0
Be Be4 1 0.50000000 0.50000000 0.00000000 1.0
Be Be5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.13021800 0.63021800 0.00000000 1.0
B B7 1 0.86978200 0.36978200 0.00000000 1.0
B B8 1 0.36978200 0.13021800 0.00000000 1.0
B B9 1 0.63021800 0.86978200 0.00000000 1.0
Ir Ir10 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir12 1 0.56824000 0.70691400 0.50000000 1.0
Ir Ir13 1 0.43176000 0.29308600 0.50000000 1.0
Ir Ir14 1 0.93176000 0.20691400 0.50000000 1.0
Ir Ir15 1 0.06824000 0.79308600 0.50000000 1.0
Ir Ir16 1 0.70691400 0.43176000 0.50000000 1.0
Ir Ir17 1 0.29308600 0.56824000 0.50000000 1.0
Ir Ir18 1 0.20691400 0.06824000 0.50000000 1.0
Ir Ir19 1 0.79308600 0.93176000 0.50000000 1.0
|
[
[
-4.682161719029533e-16,
7.6465503723840005,
3.0031143723840006
],
[
-1.004407315416055e-16,
1.640321627616,
6.2837576276160005
],
[
2.898911,
3.003114372384,
1.6403216276160006
],
[
-3.8476918326388487e-16,
6.283757627616,
7.6465503723840005
],
[
-2.8432845172227945e-16,
4.643436,
4.643436
],
[
0,
0,
0
],
[
2.8989109999999996,
5.852753898096,
1.2093178980960004
],
[
-2.1027908706953581e-16,
3.434118101904,
8.077554101904001
],
[
-7.404936465274356e-17,
1.209317898096,
3.434118101904
],
[
-4.946075387918154e-16,
8.077554101904001,
5.852753898096
],
[
1.4494554999999998,
4.643436,
3.7308200365135583e-16
],
[
1.4494555,
3.4758463014557584e-33,
4.643436
],
[
1.4494554999999996,
6.565019833008001,
5.277172145280001
],
[
1.4494554999999998,
2.721852166992,
4.00969985472
],
[
1.4494554999999998,
1.921583833008,
8.65313585472
],
[
1.4494554999999996,
7.365288166992,
0.6337361452800006
],
[
1.4494554999999998,
4.009699854720001,
6.565019833008002
],
[
1.4494554999999998,
5.27717214528,
2.721852166992001
],
[
1.4494555000000002,
0.63373614528,
1.9215838330080002
],
[
1.4494554999999996,
8.65313585472,
7.365288166992001
]
] |
[
[
2.898911,
0,
1.7750710385815264e-16
],
[
-5.68656903444559e-16,
9.286872,
5.68656903444559e-16
],
[
0,
0,
9.286872
]
] |
[
12,
12,
12,
12,
4,
4,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.520426
| 0
| 0
| 127
| 127
|
[
"B",
"Be",
"Ir",
"Mg"
] |
mp-568404
|
mp-568404
|
Li9Al4
|
# generated using pymatgen
data_Li9Al4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60870096
_cell_length_b 9.60870096
_cell_length_c 5.36843891
_cell_angle_alpha 75.18806097
_cell_angle_beta 75.18806097
_cell_angle_gamma 26.90675221
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Al4
_chemical_formula_sum 'Li9 Al4'
_cell_volume 216.41468194
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76710500 0.76710500 0.84259400 1
Li Li1 1 0.69205900 0.69205900 0.47288500 1
Li Li2 1 0.30794100 0.30794100 0.52711500 1
Li Li3 1 0.45644800 0.45644800 0.32586000 1
Li Li4 1 0.23289500 0.23289500 0.15740600 1
Li Li5 1 0.54355200 0.54355200 0.67414000 1
Li Li6 1 0.00000000 0.00000000 0.00000000 1
Li Li7 1 0.08590200 0.08590200 0.35934700 1
Li Li8 1 0.91409800 0.91409800 0.64065300 1
Al Al9 1 0.38570600 0.38570600 0.93405800 1
Al Al10 1 0.61429400 0.61429400 0.06594200 1
Al Al11 1 0.84918000 0.84918000 0.21668400 1
Al Al12 1 0.15082000 0.15082000 0.78331600 1
|
# generated using pymatgen
data_Li9Al4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.69006800
_cell_length_b 4.47100600
_cell_length_c 5.36843891
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.23984504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Al4
_chemical_formula_sum 'Li18 Al8'
_cell_volume 432.82936389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73289500 0.50000000 0.84259400 1.0
Li Li1 1 0.80794100 0.50000000 0.47288500 1.0
Li Li2 1 0.69205900 0.00000000 0.52711500 1.0
Li Li3 1 0.54355200 0.00000000 0.32586000 1.0
Li Li4 1 0.76710500 0.00000000 0.15740600 1.0
Li Li5 1 0.95644800 0.50000000 0.67414000 1.0
Li Li6 1 0.00000000 0.00000000 0.00000000 1.0
Li Li7 1 0.91409800 0.00000000 0.35934700 1.0
Li Li8 1 0.58590200 0.50000000 0.64065300 1.0
Li Li9 1 0.23289500 0.00000000 0.84259400 1.0
Li Li10 1 0.30794100 0.00000000 0.47288500 1.0
Li Li11 1 0.19205900 0.50000000 0.52711500 1.0
Li Li12 1 0.04355200 0.50000000 0.32586000 1.0
Li Li13 1 0.26710500 0.50000000 0.15740600 1.0
Li Li14 1 0.45644800 0.00000000 0.67414000 1.0
Li Li15 1 0.50000000 0.50000000 0.00000000 1.0
Li Li16 1 0.41409800 0.50000000 0.35934700 1.0
Li Li17 1 0.08590200 0.00000000 0.64065300 1.0
Al Al18 1 0.61429400 0.00000000 0.93405800 1.0
Al Al19 1 0.88570600 0.50000000 0.06594200 1.0
Al Al20 1 0.65082000 0.50000000 0.21668400 1.0
Al Al21 1 0.84918000 0.00000000 0.78331600 1.0
Al Al22 1 0.11429400 0.50000000 0.93405800 1.0
Al Al23 1 0.38570600 0.00000000 0.06594200 1.0
Al Al24 1 0.15082000 0.00000000 0.21668400 1.0
Al Al25 1 0.34918000 0.50000000 0.78331600 1.0
|
[
[
0.736070286190799,
4.364343696376439,
3.076981712977097
],
[
1.183773259395866,
2.4493797355084093,
4.948506602979765
],
[
2.836236878376684,
2.730272263409741,
2.247570339306518
],
[
2.256554902439464,
1.6878414003674684,
-0.1756640620328471
],
[
3.2839398515817506,
0.8153083025417103,
4.1190952293091865
],
[
1.763455235333086,
3.4918105985506807,
7.371741004319129
],
[
0,
0,
0
],
[
3.8568132512667552,
1.8612924068552408,
6.5138678587056935
],
[
0.1631968865057947,
3.3183595920629108,
0.6822090835805908
],
[
2.364486548087641,
4.838095386805489,
0.2755207040709699
],
[
1.6555235896849088,
0.3415566121126606,
6.920556238215311
],
[
0.5846741519622626,
1.1223477137335816,
2.44410310725672
],
[
3.435335985810287,
4.05730428518457,
4.7519738350295615
]
] |
[
[
4.3483196394212955,
0,
-1.0401975637161438
],
[
-0.3283095016487459,
5.17965199891815,
-1.3724264539975732
],
[
0,
0,
9.60870096
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.144831
| 0
| 0.005553
| 12
| 12
|
[
"Li",
"Al"
] |
mp-984048
|
mp-984048
|
CeYIn2
|
# generated using pymatgen
data_CeYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40199175
_cell_length_b 5.40199175
_cell_length_c 5.40199175
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYIn2
_chemical_formula_sum 'Ce1 Y1 In2'
_cell_volume 111.46711286
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63957000
_cell_length_b 7.63957000
_cell_length_c 7.63957000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYIn2
_chemical_formula_sum 'Ce4 Y4 In8'
_cell_volume 445.86845087
_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 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Y Y4 1 0.00000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.50000000 0.50000000 0.50000000 1.0
Y Y7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.25000000 1.0
In In9 1 0.75000000 0.25000000 0.75000000 1.0
In In10 1 0.75000000 0.75000000 0.75000000 1.0
In In11 1 0.75000000 0.75000000 0.25000000 1.0
In In12 1 0.25000000 0.25000000 0.75000000 1.0
In In13 1 0.25000000 0.25000000 0.25000000 1.0
In In14 1 0.25000000 0.75000000 0.25000000 1.0
In In15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.118841391022637,
2.2053538970373907,
5.401991749999999
],
[
1.5594206955113181,
1.1026769485186942,
2.7009958749999994
],
[
4.678262086533956,
3.308030845556087,
8.102987625
]
] |
[
[
4.678262086533956,
0,
2.7009958750000003
],
[
1.5594206955113188,
4.410707794074783,
2.7009958750000003
],
[
0,
0,
5.40199175
]
] |
[
58,
39,
49,
49
] |
[
1,
1,
1
] | -0.423221
| 0
| 0
| 225
| 225
|
[
"Ce",
"In",
"Y"
] |
mp-568809
|
mp-568809
|
Ba5Al5Pb
|
# generated using pymatgen
data_Ba5Al5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11798934
_cell_length_b 6.11798934
_cell_length_c 11.22353600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Al5Pb
_chemical_formula_sum 'Ba5 Al5 Pb1'
_cell_volume 363.81265268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.20085400 1
Ba Ba1 1 0.66666700 0.33333300 0.79914600 1
Ba Ba2 1 0.00000000 0.00000000 0.32935800 1
Ba Ba3 1 0.00000000 0.00000000 0.67064200 1
Ba Ba4 1 0.33333300 0.66666700 0.00000000 1
Al Al5 1 0.33333300 0.66666700 0.32326100 1
Al Al6 1 0.51176300 0.02352600 0.50000000 1
Al Al7 1 0.51176300 0.48823700 0.50000000 1
Al Al8 1 0.33333300 0.66666700 0.67673900 1
Al Al9 1 0.97647400 0.48823700 0.50000000 1
Pb Pb10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba5Al5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11798934
_cell_length_b 6.11798934
_cell_length_c 11.22353600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Al5Pb
_chemical_formula_sum 'Ba5 Al5 Pb1'
_cell_volume 363.81262637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.20085400 1.0
Ba Ba1 1 0.66666667 0.33333333 0.79914600 1.0
Ba Ba2 1 0.00000000 0.00000000 0.32935800 1.0
Ba Ba3 1 0.00000000 0.00000000 0.67064200 1.0
Ba Ba4 1 0.33333333 0.66666667 0.00000000 1.0
Al Al5 1 0.33333333 0.66666667 0.32326100 1.0
Al Al6 1 0.51176300 0.02352600 0.50000000 1.0
Al Al7 1 0.51176300 0.48823700 0.50000000 1.0
Al Al8 1 0.33333333 0.66666667 0.67673900 1.0
Al Al9 1 0.97647400 0.48823700 0.50000000 1.0
Pb Pb10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-2.2552702298559726e-15,
3.5322226656371054,
8.969243900256
],
[
-2.2552702298559726e-15,
3.5322226656371054,
2.2542920997440006
],
[
0,
0,
7.526974630111999
],
[
0,
0,
3.696561369888
],
[
3.0589949992052134,
1.766111332818553,
1.2802632780879968e-15
],
[
3.0589949992052134,
1.766111332818553,
7.595404529104001
],
[
1.4215486250756524,
2.711491302051663,
5.6117680000000005
],
[
-2.581647322516596e-15,
5.1736853928079904,
5.6117680000000005
],
[
3.0589949992052134,
1.766111332818553,
3.628131470896001
],
[
-1.4215486250756555,
2.711491302051663,
5.611768
],
[
0,
0,
0
]
] |
[
[
6.117989998410429,
0,
1.7330855155707793e-15
],
[
-3.0589949992052174,
5.298333998455658,
3.7461880312243145e-16
],
[
0,
0,
11.223536
]
] |
[
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
82
] |
[
1,
1,
1
] | -0.330828
| 0
| 0
| 187
| 187
|
[
"Ba",
"Al",
"Pb"
] |
mp-626727
|
mp-626727
|
SrH4O3
|
# generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84351100
_cell_length_b 3.69473900
_cell_length_c 6.20974860
_cell_angle_alpha 89.82012427
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH4O3
_chemical_formula_sum 'Sr2 H8 O6'
_cell_volume 157.01263883
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75424900 0.99253800 0.62202700 1
Sr Sr1 1 0.25424900 0.00746200 0.37797300 1
H H2 1 0.82058600 0.78574100 0.11865900 1
H H3 1 0.83256700 0.20517500 0.11287700 1
H H4 1 0.32058600 0.21425900 0.88134100 1
H H5 1 0.33256700 0.79482500 0.88712300 1
H H6 1 0.60352000 0.44885800 0.94669600 1
H H7 1 0.10352000 0.55114200 0.05330400 1
H H8 1 0.59259900 0.50219000 0.29078000 1
H H9 1 0.09259900 0.49781000 0.70922000 1
O O10 1 0.87459200 0.99258700 0.20678700 1
O O11 1 0.37459200 0.00741300 0.79321300 1
O O12 1 0.74355700 0.48677400 0.93094300 1
O O13 1 0.24355700 0.51322600 0.06905700 1
O O14 1 0.53793200 0.49872000 0.43625000 1
O O15 1 0.03793200 0.50128000 0.56375000 1
|
# generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69473900
_cell_length_b 6.84351100
_cell_length_c 6.20974860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.17987573
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH4O3
_chemical_formula_sum 'Sr2 H8 O6'
_cell_volume 157.01263879
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00746200 0.24575100 0.62202700 1.0
Sr Sr1 1 0.99253800 0.74575100 0.37797300 1.0
H H2 1 0.21425900 0.17941400 0.11865900 1.0
H H3 1 0.79482500 0.16743300 0.11287700 1.0
H H4 1 0.78574100 0.67941400 0.88134100 1.0
H H5 1 0.20517500 0.66743300 0.88712300 1.0
H H6 1 0.55114200 0.39648000 0.94669600 1.0
H H7 1 0.44885800 0.89648000 0.05330400 1.0
H H8 1 0.49781000 0.40740100 0.29078000 1.0
H H9 1 0.50219000 0.90740100 0.70922000 1.0
O O10 1 0.00741300 0.12540800 0.20678700 1.0
O O11 1 0.99258700 0.62540800 0.79321300 1.0
O O12 1 0.51322600 0.25644300 0.93094300 1.0
O O13 1 0.48677400 0.75644300 0.06905700 1.0
O O14 1 0.50128000 0.46206800 0.43625000 1.0
O O15 1 0.49872000 0.96206800 0.56375000 1.0
|
[
[
3.6792952740133043,
3.8626122574167954,
5.161711328239
],
[
0.03493872609328943,
2.3471057410250658,
1.7399558282390002
],
[
2.905421173816648,
0.7368389279771129,
5.615689317446002
],
[
0.7602686114520318,
0.7009343385101221,
5.697681422737001
],
[
0.8088128262899451,
5.472879070464749,
2.1939338174460006
],
[
2.953965388654561,
5.508783659931739,
2.2759259227370006
],
[
1.6768689966829116,
5.878715190252916,
4.130195758720001
],
[
2.0373650034236817,
0.33100280818894495,
0.7084402587200002
],
[
1.8611297345409954,
1.8056617995869246,
4.055457775089001
],
[
1.853104265565598,
4.404056198854937,
0.6337022750890005
],
[
3.6713812123800422,
1.2840889557437971,
5.985279972512002
],
[
0.042852787726551274,
4.9256290426980645,
2.5635244725120003
],
[
1.8166516158702324,
5.780893502623462,
5.088540508627001
],
[
1.897582384236361,
0.4288244958183996,
1.6667850086270002
],
[
1.8511449278765015,
2.7089894768202623,
3.6813435592520003
],
[
1.863089072230092,
3.5007285216215998,
0.25958805925200035
]
] |
[
[
3.694739,
0,
2.2623751450174466e-16
],
[
0.019495000106593403,
6.209717998441862,
3.802374373249879e-16
],
[
0,
0,
6.843511
]
] |
[
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.797637
| 4.3531
| 0.005584
| 4
| 4
|
[
"H",
"O",
"Sr"
] |
mp-11687
|
mp-11687
|
VTe2
|
# generated using pymatgen
data_VTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62561958
_cell_length_b 7.62561958
_cell_length_c 9.36610582
_cell_angle_alpha 68.21364616
_cell_angle_beta 68.21364616
_cell_angle_gamma 27.11787531
_symmetry_Int_Tables_number 1
_chemical_formula_structural VTe2
_chemical_formula_sum 'V3 Te6'
_cell_volume 229.45353103
_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
V V0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.36152700 0.36152700 0.29085800 1
V V2 1 0.63847300 0.63847300 0.70914200 1
Te Te3 1 0.35673800 0.35673800 0.02003500 1
Te Te4 1 0.64326200 0.64326200 0.97996500 1
Te Te5 1 0.70963100 0.70963100 0.38538400 1
Te Te6 1 0.29036900 0.29036900 0.61461600 1
Te Te7 1 0.00962500 0.00962500 0.69893500 1
Te Te8 1 0.99037500 0.99037500 0.30106500 1
|
# generated using pymatgen
data_VTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.82617601
_cell_length_b 3.57558400
_cell_length_c 9.36610582
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.44444110
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VTe2
_chemical_formula_sum 'V6 Te12'
_cell_volume 458.90706223
_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
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.13847300 0.50000000 0.29085800 1.0
V V2 1 0.36152700 0.00000000 0.70914200 1.0
V V3 1 0.50000000 0.50000000 0.00000000 1.0
V V4 1 0.63847300 0.00000000 0.29085800 1.0
V V5 1 0.86152700 0.50000000 0.70914200 1.0
Te Te6 1 0.14326200 0.50000000 0.02003500 1.0
Te Te7 1 0.35673800 0.00000000 0.97996500 1.0
Te Te8 1 0.29036900 0.00000000 0.38538400 1.0
Te Te9 1 0.20963100 0.50000000 0.61461600 1.0
Te Te10 1 0.49037500 0.50000000 0.69893500 1.0
Te Te11 1 0.00962500 0.00000000 0.30106500 1.0
Te Te12 1 0.64326200 0.00000000 0.02003500 1.0
Te Te13 1 0.85673800 0.50000000 0.97996500 1.0
Te Te14 1 0.79036900 0.50000000 0.38538400 1.0
Te Te15 1 0.70963100 0.00000000 0.61461600 1.0
Te Te16 1 0.99037500 0.00000000 0.69893500 1.0
Te Te17 1 0.50962500 0.50000000 0.30106500 1.0
|
[
[
0,
0,
0
],
[
1.7877920004362087,
1.8975087921801699,
1.940387744493276
],
[
3.119957441724384e-16,
4.954039134780935,
4.595494630863058
],
[
1.7877920004362096,
1.9631329182246031,
-0.6232770121493822
],
[
-5.3897338880847505e-18,
4.888415008736501,
7.159159387505715
],
[
2.371209375656178e-16,
3.9789542400075386,
1.965929022539407
],
[
1.7877920004362093,
2.8725936869535666,
4.569953352816928
],
[
1.7877920004362096,
6.719655629367105,
3.7705575279674237
],
[
-3.9033087507586235e-16,
0.1318922975939997,
2.7653248473889107
]
] |
[
[
3.5755840008724182,
0,
2.189413750875447e-16
],
[
-1.7877920004362087,
6.851547926961106,
-2.8302234446436665
],
[
0,
0,
9.36610582
]
] |
[
23,
23,
23,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.607792
| 0
| 0
| 12
| 12
|
[
"V",
"Te"
] |
mp-867339
|
mp-867339
|
CsK2Bi
|
# generated using pymatgen
data_CsK2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30664013
_cell_length_b 6.30664013
_cell_length_c 6.30664013
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2Bi
_chemical_formula_sum 'Cs1 K2 Bi1'
_cell_volume 177.36958559
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.25000000 0.25000000 0.25000000 1
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CsK2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91893600
_cell_length_b 8.91893600
_cell_length_c 8.91893600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsK2Bi
_chemical_formula_sum 'Cs4 K8 Bi4'
_cell_volume 709.47834350
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.00000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.50000000 0.00000000 1.0
K K4 1 0.75000000 0.25000000 0.25000000 1.0
K K5 1 0.75000000 0.25000000 0.75000000 1.0
K K6 1 0.75000000 0.75000000 0.75000000 1.0
K K7 1 0.75000000 0.75000000 0.25000000 1.0
K K8 1 0.25000000 0.25000000 0.75000000 1.0
K K9 1 0.25000000 0.25000000 0.25000000 1.0
K K10 1 0.25000000 0.75000000 0.25000000 1.0
K K11 1 0.25000000 0.75000000 0.75000000 1.0
Bi Bi12 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.8205701883687984,
1.2873375258216464,
3.153320064999999
],
[
5.4617105651063955,
3.862012577464941,
9.459960194999999
],
[
3.6411403767375967,
2.5746750516432937,
6.306640129999998
]
] |
[
[
5.461710565106395,
0,
3.153320064999999
],
[
1.8205701883687992,
5.149350103286588,
3.1533200649999986
],
[
0,
0,
6.30664013
]
] |
[
55,
19,
19,
83
] |
[
1,
1,
1
] | -0.345126
| 0.5693
| 0
| 225
| 225
|
[
"Cs",
"K",
"Bi"
] |
mp-1106002
|
mp-1106002
|
PuReB2
|
# generated using pymatgen
data_PuReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37345900
_cell_length_b 5.78738000
_cell_length_c 6.46330300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuReB2
_chemical_formula_sum 'Pu4 Re4 B8'
_cell_volume 200.99740701
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.75000000 0.49729600 0.16364500 1
Pu Pu1 1 0.75000000 0.99729600 0.33635500 1
Pu Pu2 1 0.25000000 0.50270400 0.83635500 1
Pu Pu3 1 0.25000000 0.00270400 0.66364500 1
Re Re4 1 0.75000000 0.31567800 0.68701800 1
Re Re5 1 0.75000000 0.81567800 0.81298200 1
Re Re6 1 0.25000000 0.68432200 0.31298200 1
Re Re7 1 0.25000000 0.18432200 0.18701800 1
B B8 1 0.92037900 0.13388400 0.96518700 1
B B9 1 0.57962100 0.63388400 0.53481300 1
B B10 1 0.42037900 0.86611600 0.03481300 1
B B11 1 0.07962100 0.36611600 0.46518700 1
B B12 1 0.07962100 0.86611600 0.03481300 1
B B13 1 0.42037900 0.36611600 0.46518700 1
B B14 1 0.57962100 0.13388400 0.96518700 1
B B15 1 0.92037900 0.63388400 0.53481300 1
|
# generated using pymatgen
data_PuReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37345900
_cell_length_b 5.78738000
_cell_length_c 6.46330300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuReB2
_chemical_formula_sum 'Pu4 Re4 B8'
_cell_volume 200.99740701
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.75000000 0.49729600 0.83635500 1.0
Pu Pu1 1 0.75000000 0.99729600 0.66364500 1.0
Pu Pu2 1 0.25000000 0.50270400 0.16364500 1.0
Pu Pu3 1 0.25000000 0.00270400 0.33635500 1.0
Re Re4 1 0.75000000 0.31567800 0.31298200 1.0
Re Re5 1 0.75000000 0.81567800 0.18701800 1.0
Re Re6 1 0.25000000 0.68432200 0.68701800 1.0
Re Re7 1 0.25000000 0.18432200 0.81298200 1.0
B B8 1 0.92037900 0.13388400 0.03481300 1.0
B B9 1 0.57962100 0.63388400 0.46518700 1.0
B B10 1 0.42037900 0.86611600 0.96518700 1.0
B B11 1 0.07962100 0.36611600 0.53481300 1.0
B B12 1 0.07962100 0.86611600 0.96518700 1.0
B B13 1 0.42037900 0.36611600 0.53481300 1.0
B B14 1 0.57962100 0.13388400 0.03481300 1.0
B B15 1 0.92037900 0.63388400 0.46518700 1.0
|
[
[
4.03009425,
2.87804092448,
1.0576872194350004
],
[
4.03009425,
5.77173092448,
2.173964280565001
],
[
1.3433647499999999,
2.90933907552,
5.405615780565
],
[
1.34336475,
0.01564907552,
4.289338719435
],
[
4.03009425,
1.82694854364,
4.440405500454
],
[
4.03009425,
4.72063854364,
5.254548999546
],
[
1.3433647499999999,
3.96043145636,
2.022897499546
],
[
1.34336475,
1.06674145636,
1.208754000454
],
[
4.945618820961,
0.77483758392,
6.238296032661
],
[
3.114569679039,
3.66852758392,
3.4566584673390004
],
[
2.258889320961,
5.01254241608,
0.2250069673390004
],
[
0.4278401790389999,
2.1188524160799997,
3.0066445326610003
],
[
0.4278401790389997,
5.01254241608,
0.2250069673390003
],
[
2.2588893209610004,
2.1188524160799997,
3.0066445326610003
],
[
3.1145696790390005,
0.77483758392,
6.238296032661
],
[
4.945618820961,
3.66852758392,
3.4566584673390004
]
] |
[
[
5.373459,
0,
3.290294682349769e-16
],
[
-3.5437481962247045e-16,
5.78738,
3.5437481962247045e-16
],
[
0,
0,
6.463303
]
] |
[
94,
94,
94,
94,
75,
75,
75,
75,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.382754
| 0
| 0.003865
| 62
| 62
|
[
"B",
"Pu",
"Re"
] |
mp-27837
|
mp-27837
|
NaHF2
|
# generated using pymatgen
data_NaHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04911029
_cell_length_b 5.04911029
_cell_length_c 5.04911109
_cell_angle_alpha 40.83379218
_cell_angle_beta 40.83379218
_cell_angle_gamma 40.83378746
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHF2
_chemical_formula_sum 'Na1 H1 F2'
_cell_volume 49.66647375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.58282600 0.58282600 0.58282600 1
F F3 1 0.41717400 0.41717400 0.41717400 1
|
# generated using pymatgen
data_NaHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52274833
_cell_length_b 3.52274833
_cell_length_c 13.86406819
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHF2
_chemical_formula_sum 'Na3 H3 F6'
_cell_volume 148.99941185
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.66666667 0.33333333 0.33333333 1.0
Na Na2 1 0.33333333 0.66666667 0.66666667 1.0
H H3 1 0.66666667 0.33333333 0.83333333 1.0
H H4 1 0.33333333 0.66666667 0.16666667 1.0
H H5 1 1.00000000 1.00000000 0.50000000 1.0
F F6 1 0.66666667 0.33333333 0.91615933 1.0
F F7 1 0.66666667 0.33333333 0.75050733 1.0
F F8 1 0.33333333 0.66666667 0.24949267 1.0
F F9 1 0.33333333 0.66666667 0.08384067 1.0
F F10 1 0.00000000 0.00000000 0.58282600 1.0
F F11 1 0.00000000 0.00000000 0.41717400 1.0
|
[
[
0,
0,
0
],
[
2.36172540287448,
1.4897526222636241,
3.753461588389012
],
[
2.752949939311443,
1.7365331236468382,
2.702439306867469
],
[
1.970500866437516,
1.2429721208804103,
4.804483869910555
]
] |
[
[
3.3014463682501067,
0,
1.2289060433890118
],
[
1.4220044374988527,
2.9795052445272487,
1.228906043389012
],
[
0,
0,
5.04911109
]
] |
[
11,
1,
9,
9
] |
[
1,
1,
1
] | -2.474585
| 6.8217
| 0
| 166
| 166
|
[
"Na",
"H",
"F"
] |
mp-14635
|
mp-14635
|
Rb2VAgSe4
|
# generated using pymatgen
data_Rb2VAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.16300263
_cell_length_b 12.63641405
_cell_length_c 7.69558378
_cell_angle_alpha 84.59784614
_cell_angle_beta 62.65417209
_cell_angle_gamma 32.74798177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2VAgSe4
_chemical_formula_sum 'Rb4 V2 Ag2 Se8'
_cell_volume 525.34032611
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68091400 0.68091400 0.31908600 1
Rb Rb1 1 0.31908600 0.31908600 0.68091400 1
Rb Rb2 1 0.93091400 0.93091400 0.56908600 1
Rb Rb3 1 0.56908600 0.56908600 0.93091400 1
V V4 1 0.75000000 0.75000000 0.75000000 1
V V5 1 0.50000000 0.50000000 0.50000000 1
Ag Ag6 1 0.25000000 0.25000000 0.25000000 1
Ag Ag7 1 0.00000000 0.00000000 0.00000000 1
Se Se8 1 0.55336300 0.33438200 0.25036800 1
Se Se9 1 0.86188700 0.25036800 0.33438200 1
Se Se10 1 0.99963200 0.38811300 0.69663700 1
Se Se11 1 0.91561800 0.69663700 0.38811300 1
Se Se12 1 0.25036800 0.86188700 0.55336300 1
Se Se13 1 0.33438200 0.55336300 0.86188700 1
Se Se14 1 0.38811300 0.99963200 0.91561800 1
Se Se15 1 0.69663700 0.91561800 0.99963200 1
|
# generated using pymatgen
data_Rb2VAgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05150000
_cell_length_b 14.15158600
_cell_length_c 24.53762800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2VAgSe4
_chemical_formula_sum 'Rb16 V8 Ag8 Se32'
_cell_volume 2101.36130566
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.31908600 1.0
Rb Rb1 1 0.50000000 0.00000000 0.18091400 1.0
Rb Rb2 1 0.75000000 0.25000000 0.06908600 1.0
Rb Rb3 1 0.75000000 0.25000000 0.43091400 1.0
Rb Rb4 1 0.00000000 0.50000000 0.81908600 1.0
Rb Rb5 1 0.50000000 0.50000000 0.68091400 1.0
Rb Rb6 1 0.75000000 0.75000000 0.56908600 1.0
Rb Rb7 1 0.75000000 0.75000000 0.93091400 1.0
Rb Rb8 1 0.50000000 0.00000000 0.81908600 1.0
Rb Rb9 1 0.00000000 0.00000000 0.68091400 1.0
Rb Rb10 1 0.25000000 0.25000000 0.56908600 1.0
Rb Rb11 1 0.25000000 0.25000000 0.93091400 1.0
Rb Rb12 1 0.50000000 0.50000000 0.31908600 1.0
Rb Rb13 1 0.00000000 0.50000000 0.18091400 1.0
Rb Rb14 1 0.25000000 0.75000000 0.06908600 1.0
Rb Rb15 1 0.25000000 0.75000000 0.43091400 1.0
V V16 1 0.75000000 0.25000000 0.25000000 1.0
V V17 1 0.50000000 0.00000000 0.00000000 1.0
V V18 1 0.75000000 0.75000000 0.75000000 1.0
V V19 1 0.50000000 0.50000000 0.50000000 1.0
V V20 1 0.25000000 0.25000000 0.75000000 1.0
V V21 1 0.00000000 0.00000000 0.50000000 1.0
V V22 1 0.25000000 0.75000000 0.25000000 1.0
V V23 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag24 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag25 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag26 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag27 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag28 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag29 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag30 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag31 1 0.50000000 0.50000000 0.00000000 1.0
Se Se32 1 0.20762500 0.40186550 0.05612750 1.0
Se Se33 1 0.20762500 0.09813450 0.44387250 1.0
Se Se34 1 0.95762500 0.34813450 0.30612750 1.0
Se Se35 1 0.95762500 0.15186550 0.19387250 1.0
Se Se36 1 0.29237500 0.40186550 0.44387250 1.0
Se Se37 1 0.29237500 0.09813450 0.05612750 1.0
Se Se38 1 0.54237500 0.15186550 0.30612750 1.0
Se Se39 1 0.54237500 0.34813450 0.19387250 1.0
Se Se40 1 0.20762500 0.90186550 0.55612750 1.0
Se Se41 1 0.20762500 0.59813450 0.94387250 1.0
Se Se42 1 0.95762500 0.84813450 0.80612750 1.0
Se Se43 1 0.95762500 0.65186550 0.69387250 1.0
Se Se44 1 0.29237500 0.90186550 0.94387250 1.0
Se Se45 1 0.29237500 0.59813450 0.55612750 1.0
Se Se46 1 0.54237500 0.65186550 0.80612750 1.0
Se Se47 1 0.54237500 0.84813450 0.69387250 1.0
Se Se48 1 0.70762500 0.40186550 0.55612750 1.0
Se Se49 1 0.70762500 0.09813450 0.94387250 1.0
Se Se50 1 0.45762500 0.34813450 0.80612750 1.0
Se Se51 1 0.45762500 0.15186550 0.69387250 1.0
Se Se52 1 0.79237500 0.40186550 0.94387250 1.0
Se Se53 1 0.79237500 0.09813450 0.55612750 1.0
Se Se54 1 0.04237500 0.15186550 0.80612750 1.0
Se Se55 1 0.04237500 0.34813450 0.69387250 1.0
Se Se56 1 0.70762500 0.90186550 0.05612750 1.0
Se Se57 1 0.70762500 0.59813450 0.44387250 1.0
Se Se58 1 0.45762500 0.84813450 0.30612750 1.0
Se Se59 1 0.45762500 0.65186550 0.19387250 1.0
Se Se60 1 0.79237500 0.90186550 0.44387250 1.0
Se Se61 1 0.79237500 0.59813450 0.05612750 1.0
Se Se62 1 0.04237500 0.65186550 0.30612750 1.0
Se Se63 1 0.04237500 0.84813450 0.19387250 1.0
|
[
[
4.000682036017247,
0,
9.050858749838403
],
[
1.874776591676187,
0,
5.034568130919259
],
[
4.000682033254879,
3.537896501033956,
2.7326517237913017
],
[
1.8747765889138193,
3.537896501033956,
11.352775153017287
],
[
2.9377293110843494,
3.537896501033956,
7.0427134384042915
],
[
2.937729313846717,
0,
0.7245064163062657
],
[
5.875458624931067,
3.537896501033956,
7.76721985471056
],
[
0,
0,
0
],
[
1.3880624110616708,
1.3887588167228664,
1.7608263173720788
],
[
4.985341329804046,
5.687034185345045,
12.447404397000424
],
[
1.388062410467972,
2.1491376843110888,
8.079033341020272
],
[
2.0476120165510285,
4.926655317756823,
5.404690957045966
],
[
4.487396214463095,
1.3887588167228664,
12.32460056183542
],
[
6.765575916702019,
5.687034185345045,
3.087035310021787
],
[
3.8278466034490006,
4.926655317756822,
8.680735918212463
],
[
4.4873962138693955,
2.1491376843110888,
6.00639353733848
]
] |
[
[
5.875458627693434,
0,
1.4490128326125313
],
[
2.9377293083219813,
7.075793002067912,
0.7245064123571944
],
[
0,
0,
12.636414048145129
]
] |
[
37,
37,
37,
37,
23,
23,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.104366
| 1.0475
| 0
| 70
| 70
|
[
"Ag",
"Rb",
"Se",
"V"
] |
mp-1206621
|
mp-1206621
|
KYbI3
|
# generated using pymatgen
data_KYbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04725340
_cell_length_b 8.04725340
_cell_length_c 11.78395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.84840330
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYbI3
_chemical_formula_sum 'K2 Yb2 I6'
_cell_volume 417.31065994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24900900 0.75099100 0.25000000 1
K K1 1 0.75099100 0.24900900 0.75000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.63309300 0.36690700 0.05578500 1
I I5 1 0.36690700 0.63309300 0.94421500 1
I I6 1 0.36690700 0.63309300 0.55578500 1
I I7 1 0.63309300 0.36690700 0.44421500 1
I I8 1 0.92642800 0.07357200 0.25000000 1
I I9 1 0.07357200 0.92642800 0.75000000 1
|
# generated using pymatgen
data_KYbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59149800
_cell_length_b 15.42567001
_cell_length_c 11.78395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYbI3
_chemical_formula_sum 'K4 Yb4 I12'
_cell_volume 834.62132078
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.25099100 0.75000000 1.0
K K1 1 0.00000000 0.24900900 0.25000000 1.0
K K2 1 0.00000000 0.75099100 0.75000000 1.0
K K3 1 0.50000000 0.74900900 0.25000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb5 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb6 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
I I8 1 0.00000000 0.36690700 0.55578500 1.0
I I9 1 0.50000000 0.13309300 0.44421500 1.0
I I10 1 0.50000000 0.13309300 0.05578500 1.0
I I11 1 0.00000000 0.36690700 0.94421500 1.0
I I12 1 0.00000000 0.07357200 0.75000000 1.0
I I13 1 0.50000000 0.42642800 0.25000000 1.0
I I14 1 0.50000000 0.86690700 0.55578500 1.0
I I15 1 0.00000000 0.63309300 0.44421500 1.0
I I16 1 0.00000000 0.63309300 0.05578500 1.0
I I17 1 0.50000000 0.86690700 0.94421500 1.0
I I18 1 0.50000000 0.57357200 0.75000000 1.0
I I19 1 0.00000000 0.92642800 0.25000000 1.0
|
[
[
2.295749001082677,
3.8717043412679337,
8.837965500000001
],
[
-1.7569318712632327e-15,
3.8411306633097877,
2.9459885000000003
],
[
0,
0,
0
],
[
0,
0,
5.891977
],
[
-2.3740418217021353e-15,
5.659786306049196,
11.12658612611
],
[
2.2957490010826773,
2.0530486985285257,
0.657367873890002
],
[
2.2957490010826773,
2.0530486985285257,
5.234609126110001
],
[
-2.3740418217021353e-15,
5.659786306049196,
6.54934487389
],
[
-4.762511751940748e-16,
1.134897393913584,
8.8379655
],
[
2.295749001082675,
6.577937610664138,
2.9459885000000017
]
] |
[
[
4.5914980021653555,
0,
1.3006655264870404e-15
],
[
-2.295749001082681,
7.712835004577722,
4.927521559118828e-16
],
[
0,
0,
11.783954
]
] |
[
19,
19,
70,
70,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.810278
| 3.6207
| 0.01112
| 63
| 63
|
[
"I",
"K",
"Yb"
] |
mp-1188590
|
mp-1188590
|
TaReSi
|
# generated using pymatgen
data_TaReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55859750
_cell_length_b 7.55859750
_cell_length_c 7.55859750
_cell_angle_alpha 127.24930486
_cell_angle_beta 124.52978386
_cell_angle_gamma 80.08896109
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaReSi
_chemical_formula_sum 'Ta6 Re6 Si6'
_cell_volume 273.39689048
_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
Ta Ta0 1 0.55467100 0.09553900 0.04086900 1
Ta Ta1 1 0.44532900 0.48619800 0.54086900 1
Ta Ta2 1 0.96566900 0.49958700 0.03391800 1
Ta Ta3 1 0.03433100 0.06824900 0.53391800 1
Ta Ta4 1 0.75349000 0.91099200 0.65750200 1
Ta Ta5 1 0.24651000 0.90401200 0.15750200 1
Re Re6 1 0.50000000 0.24591100 0.74591100 1
Re Re7 1 0.00000000 0.24591100 0.24591100 1
Re Re8 1 0.16158300 0.74963200 0.65708300 1
Re Re9 1 0.83841700 0.49550000 0.58804900 1
Re Re10 1 0.59254900 0.74963200 0.08804900 1
Re Re11 1 0.40745100 0.49550000 0.15708300 1
Si Si12 1 0.77801700 0.53763100 0.25961400 1
Si Si13 1 0.22198300 0.48159700 0.75961400 1
Si Si14 1 0.33734700 0.82670700 0.49879300 1
Si Si15 1 0.66265300 0.16144600 0.48936000 1
Si Si16 1 0.82791400 0.82670700 0.98936000 1
Si Si17 1 0.17208600 0.16144600 0.99879300 1
|
# generated using pymatgen
data_TaReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71581000
_cell_length_b 7.03530800
_cell_length_c 11.57289601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaReSi
_chemical_formula_sum 'Ta12 Re12 Si12'
_cell_volume 546.79378182
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.20913200 0.25000000 0.69532950 1.0
Ta Ta1 1 0.70913200 0.25000000 0.80467050 1.0
Ta Ta2 1 0.71608250 0.75000000 0.78433100 1.0
Ta Ta3 1 0.21608250 0.75000000 0.71566900 1.0
Ta Ta4 1 0.09249850 0.75000000 0.99651000 1.0
Ta Ta5 1 0.59249850 0.75000000 0.50349000 1.0
Ta Ta6 1 0.70913200 0.75000000 0.19532950 1.0
Ta Ta7 1 0.20913200 0.75000000 0.30467050 1.0
Ta Ta8 1 0.21608250 0.25000000 0.28433100 1.0
Ta Ta9 1 0.71608250 0.25000000 0.21566900 1.0
Ta Ta10 1 0.59249850 0.25000000 0.49651000 1.0
Ta Ta11 1 0.09249850 0.25000000 0.00349000 1.0
Re Re12 1 0.25408950 0.00000000 0.50000000 1.0
Re Re13 1 0.25408950 0.50000000 0.50000000 1.0
Re Re14 1 0.37743450 0.03451650 0.87293400 1.0
Re Re15 1 0.87743450 0.46548350 0.62706600 1.0
Re Re16 1 0.37743450 0.46548350 0.87293400 1.0
Re Re17 1 0.87743450 0.03451650 0.62706600 1.0
Re Re18 1 0.75408950 0.50000000 0.00000000 1.0
Re Re19 1 0.75408950 0.00000000 0.00000000 1.0
Re Re20 1 0.87743450 0.53451650 0.37293400 1.0
Re Re21 1 0.37743450 0.96548350 0.12706600 1.0
Re Re22 1 0.87743450 0.96548350 0.37293400 1.0
Re Re23 1 0.37743450 0.53451650 0.12706600 1.0
Si Si24 1 0.49038650 0.75000000 0.97198300 1.0
Si Si25 1 0.99038650 0.75000000 0.52801700 1.0
Si Si26 1 0.50592400 0.00471600 0.66736950 1.0
Si Si27 1 0.00592400 0.49528400 0.83263050 1.0
Si Si28 1 0.50592400 0.49528400 0.66736950 1.0
Si Si29 1 0.00592400 0.00471600 0.83263050 1.0
Si Si30 1 0.99038650 0.25000000 0.47198300 1.0
Si Si31 1 0.49038650 0.25000000 0.02801700 1.0
Si Si32 1 0.00592400 0.50471600 0.16736950 1.0
Si Si33 1 0.50592400 0.99528400 0.33263050 1.0
Si Si34 1 0.00592400 0.99528400 0.16736950 1.0
Si Si35 1 0.50592400 0.50471600 0.33263050 1.0
|
[
[
2.202307950101297,
2.677157629476128,
0.044201922514238434
],
[
-0.32568999142509153,
3.334482370335536,
2.5046664430730927
],
[
0.35489720741299435,
0.20638561283353354,
3.9822625702760326
],
[
1.438076389702422,
5.805254386978129,
-1.3919251897639668
],
[
5.038964678194199,
1.4819293763535732,
4.001617407289126
],
[
4.257862401804713,
4.52971062345809,
-5.132201854325472
],
[
0.6678095399013334,
3.0058199999058317,
-2.3707362941088377
],
[
1.4795762189451325,
2.7521343234255473e-17,
-0.7336746994264262
],
[
1.620083945429193,
5.0402611737220955,
1.4143127577222099
],
[
4.247986149145315,
0.9713788260895682,
-0.8446858750029265
],
[
2.319771622630773,
2.449448729563263,
2.82534853215001
],
[
3.548298471943735,
3.5621912702484013,
-2.2557216494307264
],
[
2.53723472921352,
1.3344818820781934,
4.971416216409232
],
[
1.9716355484980523,
4.6771581177334705,
-3.7278054561926925
],
[
-0.10446480086601245,
3.9836312807951986,
-0.12112382133588974
],
[
4.4263656831307765,
2.028008719016465,
1.457446746867019
],
[
0.6919870880109459,
1.0345190810075904,
1.485052969301243
],
[
3.6299137942538175,
4.977120918804074,
-0.14873004377011306
]
] |
[
[
6.016714254120932,
0,
-2.983496872553185
],
[
-1.6235333580875972,
6.011639999811663,
-3.2741231893648233
],
[
0,
0,
7.5585975
]
] |
[
73,
73,
73,
73,
73,
73,
75,
75,
75,
75,
75,
75,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.477729
| 0
| 0
| 46
| 46
|
[
"Re",
"Si",
"Ta"
] |
mp-1228698
|
mp-1228698
|
Al4InAgS8
|
# generated using pymatgen
data_Al4InAgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36590611
_cell_length_b 7.36590611
_cell_length_c 7.36590641
_cell_angle_alpha 59.21344404
_cell_angle_beta 59.21344404
_cell_angle_gamma 59.21344782
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4InAgS8
_chemical_formula_sum 'Al4 In1 Ag1 S8'
_cell_volume 277.53055119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37525600 0.37525600 0.37525600 1
Al Al1 1 0.52287200 0.99158600 0.99158600 1
Al Al2 1 0.99158600 0.99158600 0.52287200 1
Al Al3 1 0.99158600 0.52287200 0.99158600 1
In In4 1 0.99589100 0.99589100 0.99589100 1
Ag Ag5 1 0.62760900 0.62760900 0.62760900 1
S S6 1 0.21818800 0.75026800 0.75026800 1
S S7 1 0.75026800 0.75026800 0.21818800 1
S S8 1 0.75026800 0.21818800 0.75026800 1
S S9 1 0.76183000 0.76183000 0.76183000 1
S S10 1 0.76951700 0.25152300 0.25152300 1
S S11 1 0.25152300 0.25152300 0.76951700 1
S S12 1 0.25152300 0.76951700 0.25152300 1
S S13 1 0.24208100 0.24208100 0.24208100 1
|
# generated using pymatgen
data_Al4InAgS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27816186
_cell_length_b 7.27816186
_cell_length_c 18.14922176
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4InAgS8
_chemical_formula_sum 'Al12 In3 Ag3 S24'
_cell_volume 832.59166354
_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
Al Al0 1 0.33333333 0.66666667 0.04192267 1.0
Al Al1 1 0.35419067 0.17709533 0.16868133 1.0
Al Al2 1 0.82290467 0.64580933 0.16868133 1.0
Al Al3 1 0.82290467 0.17709533 0.16868133 1.0
Al Al4 1 0.00000000 0.00000000 0.37525600 1.0
Al Al5 1 0.02085733 0.51042867 0.50201467 1.0
Al Al6 1 0.48957133 0.97914267 0.50201467 1.0
Al Al7 1 0.48957133 0.51042867 0.50201467 1.0
Al Al8 1 0.66666667 0.33333333 0.70858933 1.0
Al Al9 1 0.68752400 0.84376200 0.83534800 1.0
Al Al10 1 0.15623800 0.31247600 0.83534800 1.0
Al Al11 1 0.15623800 0.84376200 0.83534800 1.0
In In12 1 0.66666667 0.33333333 0.32922433 1.0
In In13 1 0.33333333 0.66666667 0.66255767 1.0
In In14 1 0.00000000 0.00000000 0.99589100 1.0
Ag Ag15 1 0.33333333 0.66666667 0.29427567 1.0
Ag Ag16 1 0.00000000 0.00000000 0.62760900 1.0
Ag Ag17 1 0.66666667 0.33333333 0.96094233 1.0
S S18 1 0.97861333 0.48930667 0.23957467 1.0
S S19 1 0.51069333 0.02138667 0.23957467 1.0
S S20 1 0.51069333 0.48930667 0.23957467 1.0
S S21 1 0.66666667 0.33333333 0.09516333 1.0
S S22 1 0.67866267 0.83933133 0.09085433 1.0
S S23 1 0.16066867 0.32133733 0.09085433 1.0
S S24 1 0.16066867 0.83933133 0.09085433 1.0
S S25 1 0.00000000 0.00000000 0.24208100 1.0
S S26 1 0.64528000 0.82264000 0.57290800 1.0
S S27 1 0.17736000 0.35472000 0.57290800 1.0
S S28 1 0.17736000 0.82264000 0.57290800 1.0
S S29 1 0.33333333 0.66666667 0.42849667 1.0
S S30 1 0.34532933 0.17266467 0.42418767 1.0
S S31 1 0.82733533 0.65467067 0.42418767 1.0
S S32 1 0.82733533 0.17266467 0.42418767 1.0
S S33 1 0.66666667 0.33333333 0.57541433 1.0
S S34 1 0.31194667 0.15597333 0.90624133 1.0
S S35 1 0.84402667 0.68805333 0.90624133 1.0
S S36 1 0.84402667 0.15597333 0.90624133 1.0
S S37 1 0.00000000 0.00000000 0.76183000 1.0
S S38 1 0.01199600 0.50599800 0.75752100 1.0
S S39 1 0.49400200 0.98800400 0.75752100 1.0
S S40 1 0.49400200 0.50599800 0.75752100 1.0
S S41 1 0.33333333 0.66666667 0.90874767 1.0
|
[
[
3.1785102068327773,
2.2343564032604015,
9.138150684013894
],
[
7.3948304923800725,
3.1132943944549125,
9.084017905540787
],
[
8.398976224104308,
5.904120196568125,
10.769387569766359
],
[
5.4329996044592965,
5.904120196568125,
9.084017905540787
],
[
8.43544062824552,
5.929753109342433,
7.252712679087182
],
[
5.3160019090970225,
3.7369214293545134,
5.376512173230584
],
[
5.2150562931366915,
1.2991391341233196,
5.554160374822022
],
[
6.354953673918643,
4.467259977085976,
7.46737715721201
],
[
2.988003167254199,
4.467259977085976,
5.55416037482202
],
[
6.452886645040758,
4.536102657108405,
10.741685948564673
],
[
3.24018174908838,
4.581872738524459,
9.029618486437055
],
[
2.1304613990267995,
1.497623024328101,
7.16705117705253
],
[
5.408277067251769,
1.497623024328101,
9.029618486437057
],
[
2.0504853470171978,
1.4414032885754824,
3.757384964529034
]
] |
[
[
6.327902771508877,
0,
3.595731435855487
],
[
2.142342092884436,
5.954218995193684,
3.5957314358554857
],
[
0,
0,
7.36590641
]
] |
[
13,
13,
13,
13,
49,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.116713
| 1.3479
| 0.05609
| 160
| 160
|
[
"Ag",
"Al",
"In",
"S"
] |
mp-568252
|
mp-568252
|
Rb2Hg2PdCl8
|
# generated using pymatgen
data_Rb2Hg2PdCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85821787
_cell_length_b 6.85821787
_cell_length_c 10.28368456
_cell_angle_alpha 73.76418123
_cell_angle_beta 73.76418123
_cell_angle_gamma 61.88704633
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Hg2PdCl8
_chemical_formula_sum 'Rb2 Hg2 Pd1 Cl8'
_cell_volume 403.32353365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60902500 0.60902500 0.16308100 1
Rb Rb1 1 0.39097500 0.39097500 0.83691900 1
Hg Hg2 1 0.13241400 0.13241400 0.60548300 1
Hg Hg3 1 0.86758600 0.86758600 0.39451700 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
Cl Cl5 1 0.92081900 0.92081900 0.68778100 1
Cl Cl6 1 0.89409200 0.35914300 0.86723400 1
Cl Cl7 1 0.34268600 0.34268600 0.50413900 1
Cl Cl8 1 0.64085700 0.10590800 0.13276600 1
Cl Cl9 1 0.65731400 0.65731400 0.49586100 1
Cl Cl10 1 0.35914300 0.89409200 0.86723400 1
Cl Cl11 1 0.10590800 0.64085700 0.13276600 1
Cl Cl12 1 0.07918100 0.07918100 0.31221900 1
|
# generated using pymatgen
data_Rb2Hg2PdCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76423800
_cell_length_b 7.05289400
_cell_length_c 10.28368456
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.02542713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Hg2PdCl8
_chemical_formula_sum 'Rb4 Hg4 Pd2 Cl16'
_cell_volume 806.64706709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39097500 0.00000000 0.16308100 1.0
Rb Rb1 1 0.60902500 0.00000000 0.83691900 1.0
Rb Rb2 1 0.89097500 0.50000000 0.16308100 1.0
Rb Rb3 1 0.10902500 0.50000000 0.83691900 1.0
Hg Hg4 1 0.86758600 0.00000000 0.60548300 1.0
Hg Hg5 1 0.13241400 0.00000000 0.39451700 1.0
Hg Hg6 1 0.36758600 0.50000000 0.60548300 1.0
Hg Hg7 1 0.63241400 0.50000000 0.39451700 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl10 1 0.07918100 0.00000000 0.68778100 1.0
Cl Cl11 1 0.37338250 0.73252550 0.86723400 1.0
Cl Cl12 1 0.65731400 0.00000000 0.50413900 1.0
Cl Cl13 1 0.62661750 0.73252550 0.13276600 1.0
Cl Cl14 1 0.34268600 0.00000000 0.49586100 1.0
Cl Cl15 1 0.37338250 0.26747450 0.86723400 1.0
Cl Cl16 1 0.62661750 0.26747450 0.13276600 1.0
Cl Cl17 1 0.92081900 0.00000000 0.31221900 1.0
Cl Cl18 1 0.57918100 0.50000000 0.68778100 1.0
Cl Cl19 1 0.87338250 0.23252550 0.86723400 1.0
Cl Cl20 1 0.15731400 0.50000000 0.50413900 1.0
Cl Cl21 1 0.12661750 0.23252550 0.13276600 1.0
Cl Cl22 1 0.84268600 0.50000000 0.49586100 1.0
Cl Cl23 1 0.87338250 0.76747450 0.86723400 1.0
Cl Cl24 1 0.12661750 0.76747450 0.13276600 1.0
Cl Cl25 1 0.42081900 0.50000000 0.31221900 1.0
|
[
[
3.672125572256428,
2.32872081356779,
10.105999050696264
],
[
5.720100458196741,
3.627467724235881,
4.012682765971362
],
[
8.148563812856743,
5.167505788758936,
7.384278311480759
],
[
1.2436622175964263,
0.7886827490447368,
6.734403505186867
],
[
0,
0,
0
],
[
0.7436858493173129,
0.4716169646118341,
3.51442062741884
],
[
4.517193693596713,
0.6308080156617105,
2.7972445274806605
],
[
6.1736416609812945,
3.9150861125378817,
7.620075496375384
],
[
6.895634052418522,
2.1391234200324245,
11.321437289186965
],
[
3.218584369471876,
2.0411024252657897,
6.498606320292241
],
[
2.4965919780346484,
3.8170651177712487,
2.797244527480661
],
[
4.8750323368564565,
5.32538052214196,
11.321437289186967
],
[
8.648540181135857,
5.484571573191839,
10.604261189248787
]
] |
[
[
6.584705867593881,
0,
1.9174986283338136
],
[
2.8075201628592894,
5.956188537803671,
1.9174986283338136
],
[
0,
0,
10.28368456
]
] |
[
37,
37,
80,
80,
46,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.406806
| 1.7758
| 0
| 12
| 12
|
[
"Cl",
"Hg",
"Pd",
"Rb"
] |
mp-1539332
|
mp-1539332
|
TiZnF6
|
# generated using pymatgen
data_TiZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49309159
_cell_length_b 5.49309159
_cell_length_c 5.49309209
_cell_angle_alpha 58.15879566
_cell_angle_beta 58.15879566
_cell_angle_gamma 58.15880153
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnF6
_chemical_formula_sum 'Ti1 Zn1 F6'
_cell_volume 112.25636545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.67360700 0.84788800 0.23817400 1
F F3 1 0.84788800 0.23817400 0.67360700 1
F F4 1 0.76182600 0.32639300 0.15211200 1
F F5 1 0.15211200 0.76182600 0.32639300 1
F F6 1 0.32639300 0.15211200 0.76182600 1
F F7 1 0.23817400 0.67360700 0.84788800 1
|
# generated using pymatgen
data_TiZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33951788
_cell_length_b 5.33951788
_cell_length_c 13.63947071
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnF6
_chemical_formula_sum 'Ti3 Zn3 F18'
_cell_volume 336.76910238
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti2 1 0.33333333 0.66666667 0.66666667 1.0
Zn Zn3 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn4 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.42038400 0.01504900 0.25322300 1.0
F F7 1 0.59466500 0.57961600 0.25322300 1.0
F F8 1 0.68171567 0.92799833 0.08011033 1.0
F F9 1 0.07200167 0.75371733 0.08011033 1.0
F F10 1 0.24628267 0.31828433 0.08011033 1.0
F F11 1 0.98495100 0.40533500 0.25322300 1.0
F F12 1 0.08705067 0.34838233 0.58655633 1.0
F F13 1 0.26133167 0.91294933 0.58655633 1.0
F F14 1 0.34838233 0.26133167 0.41344367 1.0
F F15 1 0.73866833 0.08705067 0.41344367 1.0
F F16 1 0.91294933 0.65161767 0.41344367 1.0
F F17 1 0.65161767 0.73866833 0.58655633 1.0
F F18 1 0.75371733 0.68171567 0.91988967 1.0
F F19 1 0.92799833 0.24628267 0.91988967 1.0
F F20 1 0.01504900 0.59466500 0.74677700 1.0
F F21 1 0.40533500 0.42038400 0.74677700 1.0
F F22 1 0.57961600 0.98495100 0.74677700 1.0
F F23 1 0.31828433 0.07200167 0.91988967 1.0
|
[
[
0,
0,
0
],
[
3.139040753502258,
2.1896614418818663,
5.341665049336618
],
[
5.042234185864763,
2.9499425497634366,
5.268620904584935
],
[
2.477906705960402,
3.713175321268664,
4.138620451169627
],
[
2.750876991480552,
3.3362820352461897,
6.996989582698401
],
[
3.800174801044114,
0.6661475624950689,
6.544709647503611
],
[
1.2358473211397523,
1.4293803340002957,
5.414709194088304
],
[
3.5272045155239633,
1.043040848517543,
3.6863405159748375
]
] |
[
[
4.666455529724827,
0,
2.59511900433662
],
[
1.6116259772796893,
4.379322883763733,
2.5951190043366195
],
[
0,
0,
5.49309209
]
] |
[
22,
30,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.324814
| 4.1957
| 0
| 148
| 148
|
[
"F",
"Ti",
"Zn"
] |
mp-754167
|
mp-754167
|
Mn5OF11
|
# generated using pymatgen
data_Mn5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26325424
_cell_length_b 5.70992589
_cell_length_c 9.23451623
_cell_angle_alpha 73.24115398
_cell_angle_beta 91.37187183
_cell_angle_gamma 116.04404864
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5OF11
_chemical_formula_sum 'Mn5 O1 F11'
_cell_volume 237.04607292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76066700 0.55928200 0.41570200 1
Mn Mn1 1 0.53578400 0.08970700 0.17215800 1
Mn Mn2 1 0.32899500 0.59600100 0.89143300 1
Mn Mn3 1 0.02992900 0.06266000 0.63570900 1
Mn Mn4 1 0.01916200 0.01153800 0.00151700 1
O O5 1 0.40287700 0.25980200 0.99000000 1
F F6 1 0.02728700 0.27081100 0.79689300 1
F F7 1 0.95259400 0.33197500 0.46807300 1
F F8 1 0.43260900 0.29582200 0.59083000 1
F F9 1 0.53945600 0.34079400 0.28858900 1
F F10 1 0.62824100 0.82359200 0.71140900 1
F F11 1 0.60670200 0.82019400 0.02961800 1
F F12 1 0.61470700 0.82976600 0.33801700 1
F F13 1 0.95388900 0.30320000 0.07751600 1
F F14 1 0.08887600 0.81025600 0.20136100 1
F F15 1 0.01295500 0.79780300 0.52449600 1
F F16 1 0.10158900 0.82087900 0.85368800 1
|
# generated using pymatgen
data_Mn5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26325424
_cell_length_b 5.70992589
_cell_length_c 9.35263038
_cell_angle_alpha 70.98516887
_cell_angle_beta 75.85272789
_cell_angle_gamma 63.95595136
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5OF11
_chemical_formula_sum 'Mn5 O1 F11'
_cell_volume 237.04607304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23933300 0.97498400 0.58429800 1.0
Mn Mn1 1 0.46421600 0.26186500 0.82784200 1.0
Mn Mn2 1 0.67100500 0.48743400 0.10856700 1.0
Mn Mn3 1 0.97007100 0.69836900 0.36429100 1.0
Mn Mn4 1 0.98083800 0.01305500 0.99848300 1.0
O O5 1 0.59712300 0.24980200 0.01000000 1.0
F F6 1 0.97271300 0.06770400 0.20310700 1.0
F F7 1 0.04740600 0.80004800 0.53192700 1.0
F F8 1 0.56739100 0.88665200 0.40917000 1.0
F F9 1 0.46054400 0.62938300 0.71141100 1.0
F F10 1 0.37175900 0.53500100 0.28859100 1.0
F F11 1 0.39329800 0.84981200 0.97038200 1.0
F F12 1 0.38529300 0.16778300 0.66198300 1.0
F F13 1 0.04611100 0.38071600 0.92248400 1.0
F F14 1 0.91112400 0.01161700 0.79863900 1.0
F F15 1 0.98704500 0.32229900 0.47550400 1.0
F F16 1 0.89841100 0.67456700 0.14631200 1.0
|
[
[
5.090261070945725,
2.1500549427155082,
6.217169198108525
],
[
5.06603653689851,
4.44088955742522,
9.21096209821236
],
[
2.728279267085449,
1.9709202864464863,
1.7091737021970856
],
[
2.4711163624075545,
4.5728390943981285,
4.911081076604869
],
[
2.540647648644034,
4.822239184209532,
10.8503491087985
],
[
3.9468679978665615,
3.6110763991671173,
1.3617909115516666
],
[
1.943435438244077,
3.5573686884215725,
3.0795872018952166
],
[
6.661194291612701,
3.258978424088708,
6.13197658142094
],
[
4.014402003788694,
3.4353518337157114,
4.9923750999268375
],
[
4.465599288110395,
3.2159546888661663,
7.722845314762518
],
[
3.7410724207706068,
0.8606113032246416,
3.0346049659149106
],
[
3.6361269702314876,
0.877188540132022,
9.333495446307042
],
[
3.654620663335667,
0.8304912735995167,
6.470829017102977
],
[
6.7390336232329675,
3.3993580568167534,
9.786120554700663
],
[
0.9359882715232218,
0.9256713477793315,
7.698643016115646
],
[
0.567249040363306,
0.9864236524313676,
4.725583748116131
],
[
0.9766600782068342,
0.8738467487013112,
1.658830751252176
]
] |
[
[
5.2617456007003245,
0,
0.12600963609485363
],
[
2.4683013403078866,
4.87852763607456,
1.6464234773542743
],
[
0,
0,
9.23451623
]
] |
[
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.715278
| 0
| 0.055547
| 1
| 1
|
[
"F",
"Mn",
"O"
] |
mp-756124
|
mp-756124
|
TbCrO3
|
# generated using pymatgen
data_TbCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32639400
_cell_length_b 5.60689500
_cell_length_c 7.68288000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCrO3
_chemical_formula_sum 'Tb4 Cr4 O12'
_cell_volume 229.44561474
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.51943000 0.56568300 0.25000000 1
Tb Tb1 1 0.98057000 0.06568300 0.25000000 1
Tb Tb2 1 0.48057000 0.43431700 0.75000000 1
Tb Tb3 1 0.01943000 0.93431700 0.75000000 1
Cr Cr4 1 0.50000000 0.00000000 0.00000000 1
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1
Cr Cr6 1 0.50000000 0.00000000 0.50000000 1
Cr Cr7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.38882100 0.96005900 0.25000000 1
O O9 1 0.11117900 0.46005900 0.25000000 1
O O10 1 0.61117900 0.03994100 0.75000000 1
O O11 1 0.88882100 0.53994100 0.75000000 1
O O12 1 0.80491800 0.80136900 0.05745200 1
O O13 1 0.69508200 0.30136900 0.44254800 1
O O14 1 0.19508200 0.19863100 0.55745200 1
O O15 1 0.30491800 0.69863100 0.94254800 1
O O16 1 0.19508200 0.19863100 0.94254800 1
O O17 1 0.30491800 0.69863100 0.55745200 1
O O18 1 0.80491800 0.80136900 0.44254800 1
O O19 1 0.69508200 0.30136900 0.05745200 1
|
# generated using pymatgen
data_TbCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32639400
_cell_length_b 5.60689500
_cell_length_c 7.68288000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCrO3
_chemical_formula_sum 'Tb4 Cr4 O12'
_cell_volume 229.44561474
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.51943000 0.56568300 0.25000000 1.0
Tb Tb1 1 0.98057000 0.06568300 0.25000000 1.0
Tb Tb2 1 0.48057000 0.43431700 0.75000000 1.0
Tb Tb3 1 0.01943000 0.93431700 0.75000000 1.0
Cr Cr4 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.38882100 0.96005900 0.25000000 1.0
O O9 1 0.11117900 0.46005900 0.25000000 1.0
O O10 1 0.61117900 0.03994100 0.75000000 1.0
O O11 1 0.88882100 0.53994100 0.75000000 1.0
O O12 1 0.80491800 0.80136900 0.05745200 1.0
O O13 1 0.69508200 0.30136900 0.44254800 1.0
O O14 1 0.19508200 0.19863100 0.55745200 1.0
O O15 1 0.30491800 0.69863100 0.94254800 1.0
O O16 1 0.19508200 0.19863100 0.94254800 1.0
O O17 1 0.30491800 0.69863100 0.55745200 1.0
O O18 1 0.80491800 0.80136900 0.44254800 1.0
O O19 1 0.69508200 0.30136900 0.05745200 1.0
|
[
[
2.7666888354199997,
3.171725184285,
1.9207200000000004
],
[
5.22290216458,
0.368277684285,
1.9207200000000004
],
[
2.55970516458,
2.435169815715,
5.762160000000001
],
[
0.10349183541999966,
5.238617315715,
5.762160000000001
],
[
2.663197,
0,
1.6307378407744168e-16
],
[
-1.7166165037263246e-16,
2.8034475,
3.84144
],
[
2.663197,
0,
3.84144
],
[
-1.7166165037263246e-16,
2.8034475,
1.7166165037263246e-16
],
[
2.0710138414739996,
5.382950006804999,
1.9207200000000004
],
[
0.5921831585259999,
2.579502506805,
1.9207200000000002
],
[
3.255380158526,
0.22394499319499997,
5.76216
],
[
4.734210841474,
3.027392493195,
5.762160000000001
],
[
4.287310405692,
4.493191839255,
0.44139682176000056
],
[
3.7022805943079997,
1.689744339255,
3.4000431782400002
],
[
1.039083594308,
1.1137031607449999,
4.28283682176
],
[
1.6241134056919997,
3.917150660745,
7.241483178240001
],
[
1.039083594308,
1.1137031607449999,
7.24148317824
],
[
1.6241134056919997,
3.917150660745,
4.28283682176
],
[
4.287310405692,
4.493191839255,
3.4000431782400007
],
[
3.7022805943079997,
1.689744339255,
0.44139682176000034
]
] |
[
[
5.326394,
0,
3.2614756815488336e-16
],
[
-3.433233007452649e-16,
5.606895,
3.433233007452649e-16
],
[
0,
0,
7.68288
]
] |
[
65,
65,
65,
65,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.215348
| 2.5126
| 0
| 62
| 62
|
[
"Cr",
"O",
"Tb"
] |
mp-1224283
|
mp-1224283
|
HfTaB4
|
# generated using pymatgen
data_HfTaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12568285
_cell_length_b 3.12568285
_cell_length_c 6.79959000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001803
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTaB4
_chemical_formula_sum 'Hf1 Ta1 B4'
_cell_volume 57.53115587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1
B B2 1 0.66666700 0.33333300 0.74437300 1
B B3 1 0.66666700 0.33333300 0.25562700 1
B B4 1 0.33333300 0.66666700 0.74437300 1
B B5 1 0.33333300 0.66666700 0.25562700 1
|
# generated using pymatgen
data_HfTaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12568285
_cell_length_b 3.12568285
_cell_length_c 6.79959000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTaB4
_chemical_formula_sum 'Hf1 Ta1 B4'
_cell_volume 57.53116625
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1.0
B B2 1 0.66666667 0.33333333 0.74437300 1.0
B B3 1 0.66666667 0.33333333 0.25562700 1.0
B B4 1 0.33333333 0.66666667 0.74437300 1.0
B B5 1 0.33333333 0.66666667 0.25562700 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.399795
],
[
-6.568314782311911e-16,
1.8046139987820127,
1.7381587929300009
],
[
-6.568314782311911e-16,
1.8046139987820127,
5.06143120707
],
[
1.562840999089192,
0.9023069993910064,
1.738158792930001
],
[
1.562840999089192,
0.9023069993910064,
5.061431207070001
]
] |
[
[
3.125681998178385,
0,
8.854336471178851e-16
],
[
-1.5628409990891934,
2.7069209981730196,
1.9139287487011384e-16
],
[
0,
0,
6.79959
]
] |
[
72,
73,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.846194
| 0
| 0
| 191
| 191
|
[
"B",
"Hf",
"Ta"
] |
mp-1077547
|
mp-1077547
|
TmNi4Au
|
# generated using pymatgen
data_TmNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90292993
_cell_length_b 4.90292993
_cell_length_c 4.90292993
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNi4Au
_chemical_formula_sum 'Tm1 Ni4 Au1'
_cell_volume 83.33972470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.62438500 0.62438500 0.12684600 1
Ni Ni2 1 0.62438500 0.12684600 0.62438500 1
Ni Ni3 1 0.12684600 0.62438500 0.62438500 1
Ni Ni4 1 0.62438500 0.62438500 0.62438500 1
Au Au5 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TmNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93379000
_cell_length_b 6.93379000
_cell_length_c 6.93379000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNi4Au
_chemical_formula_sum 'Tm4 Ni16 Au4'
_cell_volume 333.35889914
_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
Ni Ni4 1 0.62438467 0.12438467 0.87561533 1.0
Ni Ni5 1 0.87561533 0.87561533 0.37561533 1.0
Ni Ni6 1 0.87561533 0.12438467 0.62438467 1.0
Ni Ni7 1 0.62438467 0.87561533 0.12438467 1.0
Ni Ni8 1 0.62438467 0.62438467 0.37561533 1.0
Ni Ni9 1 0.87561533 0.37561533 0.87561533 1.0
Ni Ni10 1 0.87561533 0.62438467 0.12438467 1.0
Ni Ni11 1 0.62438467 0.37561533 0.62438467 1.0
Ni Ni12 1 0.12438467 0.12438467 0.37561533 1.0
Ni Ni13 1 0.37561533 0.87561533 0.87561533 1.0
Ni Ni14 1 0.37561533 0.12438467 0.12438467 1.0
Ni Ni15 1 0.12438467 0.87561533 0.62438467 1.0
Ni Ni16 1 0.12438467 0.62438467 0.87561533 1.0
Ni Ni17 1 0.37561533 0.37561533 0.37561533 1.0
Ni Ni18 1 0.37561533 0.62438467 0.62438467 1.0
Ni Ni19 1 0.12438467 0.37561533 0.12438467 1.0
Au Au20 1 0.75000000 0.25000000 0.25000000 1.0
Au Au21 1 0.75000000 0.75000000 0.75000000 1.0
Au Au22 1 0.25000000 0.25000000 0.75000000 1.0
Au Au23 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.830710745611286,
3.4954323795085704,
4.90292993
],
[
2.1265169529747325,
1.5036715553374451,
3.683230502778865
],
[
2.1265169529747325,
1.5036715553374456,
6.122629357221134
],
[
4.239098330884397,
1.5036715553374451,
4.90292993
],
[
4.2460618723550585,
3.0024191432799117,
7.3543948949999995
]
] |
[
[
4.246061872355059,
0,
2.4514649649999996
],
[
1.4153539574516856,
4.0032255243732155,
2.4514649649999996
],
[
0,
0,
4.90292993
]
] |
[
69,
28,
28,
28,
28,
79
] |
[
1,
1,
1
] | -0.411837
| 0
| 0
| 216
| 216
|
[
"Au",
"Ni",
"Tm"
] |
mp-27652
|
mp-27652
|
ThI2
|
# generated using pymatgen
data_ThI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96975776
_cell_length_b 3.96975776
_cell_length_c 37.95277900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999603
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThI2
_chemical_formula_sum 'Th4 I8'
_cell_volume 517.96718158
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.66666700 0.33333300 0.75000000 1
Th Th1 1 0.33333300 0.66666700 0.25000000 1
Th Th2 1 0.00000000 0.00000000 0.50000000 1
Th Th3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.33333300 0.66666700 0.43989300 1
I I5 1 0.66666700 0.33333300 0.93989300 1
I I6 1 0.66666700 0.33333300 0.56010700 1
I I7 1 0.33333300 0.66666700 0.06010700 1
I I8 1 0.00000000 0.00000000 0.19033100 1
I I9 1 0.00000000 0.00000000 0.69033100 1
I I10 1 0.00000000 0.00000000 0.80966900 1
I I11 1 0.00000000 0.00000000 0.30966900 1
|
# generated using pymatgen
data_ThI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96975776
_cell_length_b 3.96975776
_cell_length_c 37.95277900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThI2
_chemical_formula_sum 'Th4 I8'
_cell_volume 517.96716037
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.66666667 0.33333333 0.75000000 1.0
Th Th1 1 0.33333333 0.66666667 0.25000000 1.0
Th Th2 1 0.00000000 0.00000000 0.50000000 1.0
Th Th3 1 0.00000000 0.00000000 0.00000000 1.0
I I4 1 0.33333333 0.66666667 0.43989300 1.0
I I5 1 0.66666667 0.33333333 0.93989300 1.0
I I6 1 0.66666667 0.33333333 0.56010700 1.0
I I7 1 0.33333333 0.66666667 0.06010700 1.0
I I8 1 0.00000000 0.00000000 0.19033100 1.0
I I9 1 0.00000000 0.00000000 0.69033100 1.0
I I10 1 0.00000000 0.00000000 0.80966900 1.0
I I11 1 0.00000000 0.00000000 0.30966900 1.0
|
[
[
1.4074016767484144e-15,
2.2919406655098027,
9.48819475
],
[
1.9848789991056912,
1.1459703327549013,
28.46458425
],
[
0,
0,
18.9763895
],
[
0,
0,
0
],
[
1.9848789991056912,
1.1459703327549013,
21.257617187353002
],
[
1.4074016767484144e-15,
2.2919406655098027,
2.2812276873530055
],
[
1.4074016767484144e-15,
2.2919406655098027,
16.695161812647
],
[
1.9848789991056912,
1.1459703327549013,
35.671551312647
],
[
0,
0,
30.729188620151
],
[
0,
0,
11.752799120151003
],
[
0,
0,
7.223590379849001
],
[
0,
0,
26.199979879849
]
] |
[
[
3.9697579982113806,
0,
1.1245409176557878e-15
],
[
-1.984878999105689,
3.437910998264704,
2.430775567087183e-16
],
[
0,
0,
37.952779
]
] |
[
90,
90,
90,
90,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.318681
| 0
| 0.007519
| 194
| 194
|
[
"I",
"Th"
] |
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