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-1655
|
mp-1655
|
UIr2
|
# generated using pymatgen
data_UIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32662407
_cell_length_b 5.32662407
_cell_length_c 5.32662407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UIr2
_chemical_formula_sum 'U2 Ir4'
_cell_volume 106.86639116
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.75000000 0.75000000 0.75000000 1
U U1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.12500000 0.62500000 0.12500000 1
Ir Ir3 1 0.12500000 0.12500000 0.62500000 1
Ir Ir4 1 0.62500000 0.12500000 0.12500000 1
Ir Ir5 1 0.12500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_UIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53298400
_cell_length_b 7.53298400
_cell_length_c 7.53298400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UIr2
_chemical_formula_sum 'U8 Ir16'
_cell_volume 427.46556488
_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
U U0 1 0.25000000 0.25000000 0.25000000 1.0
U U1 1 0.50000000 0.50000000 0.00000000 1.0
U U2 1 0.25000000 0.75000000 0.75000000 1.0
U U3 1 0.50000000 0.00000000 0.50000000 1.0
U U4 1 0.75000000 0.25000000 0.75000000 1.0
U U5 1 0.00000000 0.50000000 0.50000000 1.0
U U6 1 0.75000000 0.75000000 0.25000000 1.0
U U7 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.37500000 0.37500000 0.62500000 1.0
Ir Ir9 1 0.12500000 0.37500000 0.87500000 1.0
Ir Ir10 1 0.37500000 0.12500000 0.87500000 1.0
Ir Ir11 1 0.12500000 0.12500000 0.62500000 1.0
Ir Ir12 1 0.37500000 0.87500000 0.12500000 1.0
Ir Ir13 1 0.12500000 0.87500000 0.37500000 1.0
Ir Ir14 1 0.37500000 0.62500000 0.37500000 1.0
Ir Ir15 1 0.12500000 0.62500000 0.12500000 1.0
Ir Ir16 1 0.87500000 0.37500000 0.12500000 1.0
Ir Ir17 1 0.62500000 0.37500000 0.37500000 1.0
Ir Ir18 1 0.87500000 0.12500000 0.37500000 1.0
Ir Ir19 1 0.62500000 0.12500000 0.12500000 1.0
Ir Ir20 1 0.87500000 0.87500000 0.62500000 1.0
Ir Ir21 1 0.62500000 0.87500000 0.87500000 1.0
Ir Ir22 1 0.87500000 0.62500000 0.87500000 1.0
Ir Ir23 1 0.62500000 0.62500000 0.62500000 1.0
|
[
[
1.5376639203432194,
1.0872925852605813,
2.6633120349999997
],
[
3.0753278406864397,
2.1745851705211634,
5.32662407
],
[
5.381823721201269,
3.805524048412037,
9.3215921225
],
[
4.61299176102966,
1.6309388778908727,
7.989936105
],
[
5.381823721201269,
3.8055240484120376,
6.658280087500001
],
[
3.0753278406864393,
3.8055240484120376,
7.989936105
]
] |
[
[
4.61299176102966,
0,
2.6633120350000006
],
[
1.537663920343219,
4.349170341042329,
2.6633120350000006
],
[
0,
0,
5.326624069999999
]
] |
[
92,
92,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.575647
| 0
| 0.030398
| 227
| 227
|
[
"U",
"Ir"
] |
mp-1210016
|
mp-1210016
|
NaNdMgWO6
|
# generated using pymatgen
data_NaNdMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58947900
_cell_length_b 5.54172200
_cell_length_c 7.94904359
_cell_angle_alpha 89.93202964
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdMgWO6
_chemical_formula_sum 'Na2 Nd2 Mg2 W2 O12'
_cell_volume 246.22414473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49939200 0.74708300 0.50083400 1
Na Na1 1 0.99939200 0.25291700 0.49916600 1
Nd Nd2 1 0.44332800 0.75794600 0.00091300 1
Nd Nd3 1 0.94332800 0.24205400 0.99908700 1
Mg Mg4 1 0.98120300 0.74948200 0.74287700 1
Mg Mg5 1 0.48120300 0.25051800 0.25712300 1
W W6 1 0.98500700 0.74620700 0.26255700 1
W W7 1 0.48500700 0.25379300 0.73744300 1
O O8 1 0.27297400 0.55925100 0.27956000 1
O O9 1 0.77297400 0.44074900 0.72044000 1
O O10 1 0.00495300 0.66608100 0.00605600 1
O O11 1 0.50495300 0.33391900 0.99394400 1
O O12 1 0.96447200 0.82869300 0.48871100 1
O O13 1 0.46447200 0.17130700 0.51128900 1
O O14 1 0.69757900 0.97698600 0.80608800 1
O O15 1 0.19757900 0.02301400 0.19391200 1
O O16 1 0.71798200 0.96388400 0.19381300 1
O O17 1 0.21798200 0.03611600 0.80618700 1
O O18 1 0.78471100 0.47067600 0.27627500 1
O O19 1 0.28471100 0.52932400 0.72372500 1
|
# generated using pymatgen
data_NaNdMgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54172200
_cell_length_b 5.58947900
_cell_length_c 7.94904359
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06797036
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNdMgWO6
_chemical_formula_sum 'Na2 Nd2 Mg2 W2 O12'
_cell_volume 246.22414462
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74708300 0.50060800 0.49916600 1.0
Na Na1 1 0.25291700 0.00060800 0.50083400 1.0
Nd Nd2 1 0.75794600 0.55667200 0.99908700 1.0
Nd Nd3 1 0.24205400 0.05667200 0.00091300 1.0
Mg Mg4 1 0.74948200 0.01879700 0.25712300 1.0
Mg Mg5 1 0.25051800 0.51879700 0.74287700 1.0
W W6 1 0.74620700 0.01499300 0.73744300 1.0
W W7 1 0.25379300 0.51499300 0.26255700 1.0
O O8 1 0.55925100 0.72702600 0.72044000 1.0
O O9 1 0.44074900 0.22702600 0.27956000 1.0
O O10 1 0.66608100 0.99504700 0.99394400 1.0
O O11 1 0.33391900 0.49504700 0.00605600 1.0
O O12 1 0.82869300 0.03552800 0.51128900 1.0
O O13 1 0.17130700 0.53552800 0.48871100 1.0
O O14 1 0.97698600 0.30242100 0.19391200 1.0
O O15 1 0.02301400 0.80242100 0.80608800 1.0
O O16 1 0.96388400 0.28201800 0.80618700 1.0
O O17 1 0.03611600 0.78201800 0.19381300 1.0
O O18 1 0.47067600 0.21528900 0.72372500 1.0
O O19 1 0.52932400 0.71528900 0.27627500 1.0
|
[
[
1.4015947168249765,
2.7981379032319995,
3.969555014455064
],
[
4.140123383678257,
0.0033984032320002956,
3.9860627552526027
],
[
1.3413950330992102,
3.1115064538880004,
7.943377419697289
],
[
4.200323067404024,
0.3167669538879997,
0.01224035001037757
],
[
1.3883001351018698,
0.10506543676299973,
2.045528885343576
],
[
4.153417965401364,
2.8998049367629997,
5.910088884364091
],
[
1.406449261881018,
0.08380305864699956,
5.863635032930918
],
[
4.135268838622217,
2.8785425586469997,
2.09198273677675
],
[
2.442506711078699,
4.063696559454,
5.729706527111574
],
[
3.0992113894245334,
1.2689570594539992,
2.2259112425960925
],
[
1.8504849664019387,
5.561794310513,
7.903099425532765
],
[
3.691233134101294,
2.767054810513,
0.0525183441749021
],
[
0.9493351026429073,
0.198583009912,
4.065384751090691
],
[
4.5923829978603266,
2.9933225099119998,
3.8902330186169762
],
[
0.1275371003649818,
1.6903758286589996,
1.5415662387958728
],
[
5.414181000138252,
4.485115328659,
6.414051530911794
],
[
0.20014469091777554,
1.5763336886219992,
6.408653037765652
],
[
5.341573409585458,
4.371073188622,
1.5469647319420148
],
[
2.9333643918307737,
1.2033533444309996,
5.75640144327233
],
[
2.6083537086724595,
3.9980928444310004,
2.1992163264353364
]
] |
[
[
5.541718100503234,
0,
0.006574179707666684
],
[
-3.4225687831256744e-16,
5.589479,
3.4225687831256744e-16
],
[
0,
0,
7.94904359
]
] |
[
11,
11,
60,
60,
12,
12,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.874568
| 3.7878
| 0
| 4
| 4
|
[
"Mg",
"Na",
"Nd",
"O",
"W"
] |
mvc-13995
|
mvc-13995
|
YTiO3
|
# generated using pymatgen
data_YTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52196015
_cell_length_b 3.52196015
_cell_length_c 12.11084600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTiO3
_chemical_formula_sum 'Y2 Ti2 O6'
_cell_volume 130.09900526
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.66666700 0.33333300 0.75000000 1
Ti Ti3 1 0.33333300 0.66666700 0.25000000 1
O O4 1 0.33333300 0.66666700 0.41422000 1
O O5 1 0.66666700 0.33333300 0.91422000 1
O O6 1 0.66666700 0.33333300 0.58578000 1
O O7 1 0.33333300 0.66666700 0.08578000 1
O O8 1 0.00000000 0.00000000 0.25000000 1
O O9 1 0.00000000 0.00000000 0.75000000 1
|
# generated using pymatgen
data_YTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52196015
_cell_length_b 3.52196015
_cell_length_c 12.11084600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTiO3
_chemical_formula_sum 'Y2 Ti2 O6'
_cell_volume 130.09900914
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti2 1 0.66666667 0.33333333 0.75000000 1.0
Ti Ti3 1 0.33333333 0.66666667 0.25000000 1.0
O O4 1 0.33333333 0.66666667 0.41422000 1.0
O O5 1 0.66666667 0.33333333 0.91422000 1.0
O O6 1 0.66666667 0.33333333 0.58578000 1.0
O O7 1 0.33333333 0.66666667 0.08578000 1.0
O O8 1 0.00000000 0.00000000 0.25000000 1.0
O O9 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
0,
0,
6.055423
],
[
0,
0,
0
],
[
6.516935146352648e-17,
2.033404668851292,
3.027711500000002
],
[
1.7609800018026878,
1.0167023344256458,
9.083134500000002
],
[
1.7609800018026878,
1.0167023344256458,
7.0942913698800005
],
[
6.516935146352648e-17,
2.033404668851292,
1.03886836988
],
[
6.516935146352648e-17,
2.033404668851292,
5.016554630120001
],
[
1.7609800018026878,
1.0167023344256458,
11.071977630120001
],
[
0,
0,
9.0831345
],
[
0,
0,
3.0277115
]
] |
[
[
3.521960003605375,
0,
9.976900698193335e-16
],
[
-1.7609800018026884,
3.0501070032769384,
2.156578612211016e-16
],
[
0,
0,
12.110846
]
] |
[
39,
39,
22,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.591285
| 0
| 0.077973
| 194
| 194
|
[
"Y",
"Ti",
"O"
] |
mp-542779
|
mp-542779
|
GdAg
|
# generated using pymatgen
data_GdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68663700
_cell_length_b 3.68663700
_cell_length_c 3.68663700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAg
_chemical_formula_sum 'Gd1 Ag1'
_cell_volume 50.10616133
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_GdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68663700
_cell_length_b 3.68663700
_cell_length_c 3.68663700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAg
_chemical_formula_sum 'Gd1 Ag1'
_cell_volume 50.10616133
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8433184999999999,
1.8433185,
1.8433185000000003
]
] |
[
[
3.686637,
0,
2.2574141008341005e-16
],
[
-2.2574141008341005e-16,
3.686637,
2.2574141008341005e-16
],
[
0,
0,
3.686637
]
] |
[
64,
47
] |
[
1,
1,
1
] | -0.308561
| 0
| 0
| 221
| 221
|
[
"Ag",
"Gd"
] |
mp-1094579
|
mp-1094579
|
LiMg2
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37524385
_cell_length_b 8.37524385
_cell_length_c 5.06918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.49298493
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 130.35983481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44481100 0.55518900 0.25000000 1
Li Li1 1 0.55518900 0.44481100 0.75000000 1
Mg Mg2 1 0.10882200 0.89117800 0.25000000 1
Mg Mg3 1 0.77933100 0.22066900 0.25000000 1
Mg Mg4 1 0.22066900 0.77933100 0.75000000 1
Mg Mg5 1 0.89117800 0.10882200 0.75000000 1
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12537600
_cell_length_b 16.45633200
_cell_length_c 5.06918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li4 Mg8'
_cell_volume 260.71966978
_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 0.55518900 0.25000000 1.0
Li Li1 1 0.50000000 0.94481100 0.75000000 1.0
Li Li2 1 0.50000000 0.05518900 0.25000000 1.0
Li Li3 1 0.00000000 0.44481100 0.75000000 1.0
Mg Mg4 1 0.00000000 0.89117800 0.25000000 1.0
Mg Mg5 1 0.50000000 0.72066900 0.25000000 1.0
Mg Mg6 1 0.00000000 0.77933100 0.75000000 1.0
Mg Mg7 1 0.50000000 0.60882200 0.75000000 1.0
Mg Mg8 1 0.50000000 0.39117800 0.25000000 1.0
Mg Mg9 1 0.00000000 0.22066900 0.25000000 1.0
Mg Mg10 1 0.50000000 0.27933100 0.75000000 1.0
Mg Mg11 1 0.00000000 0.10882200 0.75000000 1.0
|
[
[
1.3657882620594273,
1.2672972499999997,
7.1914115551144695
],
[
1.7047029399554228,
3.80189175,
0.600686578592025
],
[
0.33413699358566,
1.2672972499999997,
1.7593624893509079
],
[
2.392928978957434,
1.2672972499999997,
4.224466945503965
],
[
0.6775622230574154,
3.80189175,
3.5676311882025287
],
[
2.7363542084291894,
3.80189175,
6.032735644355586
]
] |
[
[
3.070491202014849,
0,
-0.5831457162935062
],
[
8.151877646391658e-16,
5.069189,
3.1039830415614857e-16
],
[
0,
0,
8.37524385
]
] |
[
3,
3,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.046461
| 0
| 0.010903
| 63
| 63
|
[
"Li",
"Mg"
] |
mp-21105
|
mp-21105
|
PuSi2
|
# generated using pymatgen
data_PuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57556974
_cell_length_b 7.57556974
_cell_length_c 7.57556974
_cell_angle_alpha 149.38254041
_cell_angle_beta 149.38254041
_cell_angle_gamma 43.84852849
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSi2
_chemical_formula_sum 'Pu2 Si4'
_cell_volume 112.45452548
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Pu Pu1 1 0.25000000 0.75000000 0.50000000 1
Si Si2 1 0.83273700 0.33273700 0.50000000 1
Si Si3 1 0.08273700 0.08273700 0.00000000 1
Si Si4 1 0.66726300 0.16726300 0.50000000 1
Si Si5 1 0.91726300 0.91726300 0.00000000 1
|
# generated using pymatgen
data_PuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00020400
_cell_length_b 4.00020400
_cell_length_c 14.05538201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSi2
_chemical_formula_sum 'Pu4 Si8'
_cell_volume 224.90905147
_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 0.50000000 0.50000000 0.00000000 1.0
Pu Pu1 1 0.00000000 0.50000000 0.75000000 1.0
Pu Pu2 1 0.00000000 0.00000000 0.50000000 1.0
Pu Pu3 1 0.50000000 0.00000000 0.25000000 1.0
Si Si4 1 0.50000000 0.00000000 0.66726300 1.0
Si Si5 1 0.00000000 0.00000000 0.91726300 1.0
Si Si6 1 0.50000000 0.00000000 0.83273700 1.0
Si Si7 1 0.50000000 0.50000000 0.58273700 1.0
Si Si8 1 0.00000000 0.50000000 0.16726300 1.0
Si Si9 1 0.50000000 0.50000000 0.41726300 1.0
Si Si10 1 0.00000000 0.50000000 0.33273700 1.0
Si Si11 1 0.00000000 0.00000000 0.08273700 1.0
|
[
[
1.784583533101987,
1.9237096518848706,
-1.0561339021735585
],
[
0.7477425120728585,
2.8855644778273057,
2.7316509676411163
],
[
3.116726729687634,
1.2801787568784324,
3.81044809384026
],
[
0.2953021755565182,
0.31832393093599715,
1.0787971258284927
],
[
2.5261223785745974,
0.6435308950064385,
1.652853842183275
],
[
3.273864890647456,
3.5290953728337446,
4.384504809824391
]
] |
[
[
3.858265575160244,
0,
-1.0561339018029072
],
[
-0.2890985089562702,
3.8474193037697417,
-1.0561339025442098
],
[
0,
0,
7.575569740000001
]
] |
[
94,
94,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.437579
| 0
| 0
| 141
| 141
|
[
"Pu",
"Si"
] |
mp-865525
|
mp-865525
|
YCdHg2
|
# generated using pymatgen
data_YCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11419646
_cell_length_b 5.11419646
_cell_length_c 5.11419646
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCdHg2
_chemical_formula_sum 'Y1 Cd1 Hg2'
_cell_volume 94.58390165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23256599
_cell_length_b 7.23256599
_cell_length_c 7.23256599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCdHg2
_chemical_formula_sum 'Y4 Cd4 Hg8'
_cell_volume 378.33560573
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.9526827028696316,
2.0878619618913388,
5.11419646
],
[
4.429024054304446,
3.1317929428370093,
7.671294689999999
],
[
1.4763413514348147,
1.0439309809456683,
2.55709823
]
] |
[
[
4.429024054304446,
0,
2.5570982299999994
],
[
1.4763413514348147,
4.17572392378268,
2.5570982299999994
],
[
0,
0,
5.11419646
]
] |
[
39,
48,
80,
80
] |
[
1,
1,
1
] | -0.375197
| 0
| 0
| 225
| 225
|
[
"Y",
"Cd",
"Hg"
] |
mp-1189235
|
mp-1189235
|
Sc2Co3Si5
|
# generated using pymatgen
data_Sc2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67490796
_cell_length_b 7.67490796
_cell_length_c 5.34718132
_cell_angle_alpha 71.29667907
_cell_angle_beta 71.29667907
_cell_angle_gamma 93.94394037
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Co3Si5
_chemical_formula_sum 'Sc4 Co6 Si10'
_cell_volume 277.36605416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.87119700 0.59378600 0.76478800 1
Sc Sc1 1 0.40621400 0.12880300 0.73521200 1
Sc Sc2 1 0.12880300 0.40621400 0.23521200 1
Sc Sc3 1 0.59378600 0.87119700 0.26478800 1
Co Co4 1 0.26272600 0.54253400 0.62663800 1
Co Co5 1 0.45746600 0.73727400 0.87336200 1
Co Co6 1 0.73727400 0.45746600 0.37336200 1
Co Co7 1 0.54253400 0.26272600 0.12663800 1
Co Co8 1 0.00294000 0.99706000 0.75000000 1
Co Co9 1 0.99706000 0.00294000 0.25000000 1
Si Si10 1 0.07225000 0.26547700 0.83007300 1
Si Si11 1 0.73452300 0.92775000 0.66992700 1
Si Si12 1 0.92775000 0.73452300 0.16992700 1
Si Si13 1 0.26547700 0.07225000 0.33007300 1
Si Si14 1 0.21056400 0.78943600 0.75000000 1
Si Si15 1 0.78943600 0.21056400 0.25000000 1
Si Si16 1 0.51326300 0.48673700 0.75000000 1
Si Si17 1 0.48673700 0.51326300 0.25000000 1
Si Si18 1 0.77276400 0.22723600 0.75000000 1
Si Si19 1 0.22723600 0.77276400 0.25000000 1
|
# generated using pymatgen
data_Sc2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47404000
_cell_length_b 11.22102200
_cell_length_c 5.34718132
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.03054284
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Co3Si5
_chemical_formula_sum 'Sc8 Co12 Si20'
_cell_volume 554.73210915
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.26750850 0.86129450 0.76478800 1.0
Sc Sc1 1 0.73249150 0.86129450 0.73521200 1.0
Sc Sc2 1 0.73249150 0.13870550 0.23521200 1.0
Sc Sc3 1 0.26750850 0.13870550 0.26478800 1.0
Sc Sc4 1 0.76750850 0.36129450 0.76478800 1.0
Sc Sc5 1 0.23249150 0.36129450 0.73521200 1.0
Sc Sc6 1 0.23249150 0.63870550 0.23521200 1.0
Sc Sc7 1 0.76750850 0.63870550 0.26478800 1.0
Co Co8 1 0.59737000 0.13990400 0.62663800 1.0
Co Co9 1 0.40263000 0.13990400 0.87336200 1.0
Co Co10 1 0.40263000 0.86009600 0.37336200 1.0
Co Co11 1 0.59737000 0.86009600 0.12663800 1.0
Co Co12 1 0.50000000 0.49706000 0.75000000 1.0
Co Co13 1 0.50000000 0.50294000 0.25000000 1.0
Co Co14 1 0.09737000 0.63990400 0.62663800 1.0
Co Co15 1 0.90263000 0.63990400 0.87336200 1.0
Co Co16 1 0.90263000 0.36009600 0.37336200 1.0
Co Co17 1 0.09737000 0.36009600 0.12663800 1.0
Co Co18 1 0.00000000 0.99706000 0.75000000 1.0
Co Co19 1 0.00000000 0.00294000 0.25000000 1.0
Si Si20 1 0.83113650 0.09661350 0.83007300 1.0
Si Si21 1 0.16886350 0.09661350 0.66992700 1.0
Si Si22 1 0.16886350 0.90338650 0.16992700 1.0
Si Si23 1 0.83113650 0.90338650 0.33007300 1.0
Si Si24 1 0.50000000 0.28943600 0.75000000 1.0
Si Si25 1 0.50000000 0.71056400 0.25000000 1.0
Si Si26 1 0.50000000 0.98673700 0.75000000 1.0
Si Si27 1 0.50000000 0.01326300 0.25000000 1.0
Si Si28 1 0.50000000 0.72723600 0.75000000 1.0
Si Si29 1 0.50000000 0.27276400 0.25000000 1.0
Si Si30 1 0.33113650 0.59661350 0.83007300 1.0
Si Si31 1 0.66886350 0.59661350 0.66992700 1.0
Si Si32 1 0.66886350 0.40338650 0.16992700 1.0
Si Si33 1 0.33113650 0.40338650 0.33007300 1.0
Si Si34 1 0.00000000 0.78943600 0.75000000 1.0
Si Si35 1 0.00000000 0.21056400 0.25000000 1.0
Si Si36 1 0.00000000 0.48673700 0.75000000 1.0
Si Si37 1 0.00000000 0.51326300 0.25000000 1.0
Si Si38 1 0.00000000 0.22723600 0.75000000 1.0
Si Si39 1 0.00000000 0.77276400 0.25000000 1.0
|
[
[
-0.45765344044576817,
4.236891036710788,
5.969596309052337
],
[
0.9834110707325158,
0.9190588464555575,
2.595638248112382
],
[
2.745437605963301,
2.898492816581119,
-0.5372409382885057
],
[
1.3043730947850185,
6.216325006836349,
2.8367171226514496
],
[
0.3843773799132123,
3.871188343461871,
1.089810887071028
],
[
-1.406028927402573,
5.260732995051937,
2.904672565927278
],
[
1.903406785604322,
3.2641955098300346,
4.342544483692803
],
[
3.6938130929201067,
1.8746508582399695,
2.5276828048365525
],
[
-1.5026556867551912,
7.114405824763228,
-0.9324343637986638
],
[
3.7904398522727254,
0.020978028528678205,
6.364789734562495
],
[
0.12341188964136386,
1.8942802992203756,
0.12300262364108162
],
[
-0.9046261332680906,
6.619852369891566,
4.58168669338884
],
[
2.1643722758761705,
5.241103554071532,
5.309352747122749
],
[
3.1924102987856235,
0.5155314834003402,
0.8506686773749926
],
[
-0.9260793619590397,
5.63292888760735,
0.7706619542584147
],
[
3.213863527476574,
1.5024549656845567,
4.6616934165054165
],
[
-0.08547771215232015,
3.4730553305997427,
3.253638644715971
],
[
2.3732618776698544,
3.662328522692164,
2.17871672604786
],
[
0.6351621602175703,
1.6214160852866397,
5.382271161342805
],
[
1.652622005299964,
5.513967768005266,
0.05008420942102552
]
] |
[
[
5.064805727553481,
0,
-1.7146693591180757
],
[
-2.777021562035948,
7.1353838532919065,
-0.5278832301180918
],
[
0,
0,
7.674907959999999
]
] |
[
21,
21,
21,
21,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.705033
| 0
| 0
| 15
| 15
|
[
"Co",
"Sc",
"Si"
] |
mp-753316
|
mp-753316
|
Li2AgF5
|
# generated using pymatgen
data_Li2AgF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65804000
_cell_length_b 5.01333221
_cell_length_c 5.96144184
_cell_angle_alpha 87.28670083
_cell_angle_beta 84.36885275
_cell_angle_gamma 79.39754937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgF5
_chemical_formula_sum 'Li2 Ag1 F5'
_cell_volume 106.89370502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36495000 0.21156400 0.43347300 1
Li Li1 1 0.83016700 0.63308700 0.58896900 1
Ag Ag2 1 0.92525700 0.03673500 0.00640400 1
F F3 1 0.00297900 0.16640300 0.69055000 1
F F4 1 0.20493400 0.29356200 0.12063100 1
F F5 1 0.36462900 0.55634800 0.52480600 1
F F6 1 0.64846600 0.77533400 0.89449600 1
F F7 1 0.78861800 0.94166600 0.32601900 1
|
# generated using pymatgen
data_Li2AgF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65804000
_cell_length_b 5.01333221
_cell_length_c 5.96144184
_cell_angle_alpha 87.28670083
_cell_angle_beta 84.36885275
_cell_angle_gamma 79.39754937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgF5
_chemical_formula_sum 'Li2 Ag1 F5'
_cell_volume 106.89370492
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36495000 0.21156400 0.43347300 1.0
Li Li1 1 0.83016700 0.63308700 0.58896900 1.0
Ag Ag2 1 0.92525700 0.03673500 0.00640400 1.0
F F3 1 0.00297900 0.16640300 0.69055000 1.0
F F4 1 0.20493400 0.29356200 0.12063100 1.0
F F5 1 0.36462900 0.55634800 0.52480600 1.0
F F6 1 0.64846600 0.77533400 0.89449600 1.0
F F7 1 0.78861800 0.94166600 0.32601900 1.0
|
[
[
1.519705855488023,
1.0420655235417953,
2.76532859912238
],
[
3.594118895156364,
3.118291089705737,
3.9593314642485273
],
[
3.40148341565996,
0.18093946516093404,
0.3790079775758832
],
[
0.16118866604286247,
0.8196235149360258,
4.1572341501305425
],
[
1.0112703042829667,
1.4459494017033925,
0.8623628592553181
],
[
1.830047236983593,
2.7403105910808585,
3.391514800704518
],
[
3.0611761032374885,
3.818933422651086,
5.749251366270588
],
[
3.721663433781556,
4.638207224724,
2.4500894719975816
]
] |
[
[
3.640387047796143,
0,
0.35894119830145355
],
[
0.9034930441607288,
4.925533283270289,
0.23732265457234925
],
[
0,
0,
5.96144184
]
] |
[
3,
3,
47,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.217064
| 0.8915
| 0.065173
| 1
| 1
|
[
"Ag",
"F",
"Li"
] |
mp-34563
|
mp-34563
|
Mn2CuO4
|
# generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02715726
_cell_length_b 6.02715726
_cell_length_c 6.02715726
_cell_angle_alpha 119.44204016
_cell_angle_beta 118.88770840
_cell_angle_gamma 91.45332435
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CuO4
_chemical_formula_sum 'Mn4 Cu2 O8'
_cell_volume 156.71365248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88024500 0.13024500 0.75000000 1
Mn Mn1 1 0.11975500 0.86975500 0.25000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.25551400 0.73025300 0.97473900 1
O O7 1 0.25181800 0.73191800 0.51990100 1
O O8 1 0.25551400 0.28077600 0.52526100 1
O O9 1 0.28798300 0.26808200 0.01990100 1
O O10 1 0.71201700 0.73191800 0.98009900 1
O O11 1 0.74818200 0.26808200 0.48009900 1
O O12 1 0.74448600 0.71922400 0.47473900 1
O O13 1 0.74448600 0.26974700 0.02526100 1
|
# generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07791600
_cell_length_b 6.12820200
_cell_length_c 8.41490201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CuO4
_chemical_formula_sum 'Mn8 Cu4 O16'
_cell_volume 313.42730569
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.75000000 0.13024500 1.0
Mn Mn1 1 0.50000000 0.75000000 0.36975500 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.50000000 0.25000000 0.63024500 1.0
Mn Mn5 1 0.00000000 0.25000000 0.86975500 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu10 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.75000000 1.0
O O12 1 0.72473900 0.25000000 0.00551400 1.0
O O13 1 0.50000000 0.01990050 0.23191750 1.0
O O14 1 0.27526100 0.25000000 0.00551400 1.0
O O15 1 0.00000000 0.01990050 0.26808250 1.0
O O16 1 0.50000000 0.48009950 0.23191750 1.0
O O17 1 0.00000000 0.48009950 0.26808250 1.0
O O18 1 0.22473900 0.25000000 0.49448600 1.0
O O19 1 0.77526100 0.25000000 0.49448600 1.0
O O20 1 0.22473900 0.75000000 0.50551400 1.0
O O21 1 0.00000000 0.51990050 0.73191750 1.0
O O22 1 0.77526100 0.75000000 0.50551400 1.0
O O23 1 0.50000000 0.51990050 0.76808250 1.0
O O24 1 0.00000000 0.98009950 0.73191750 1.0
O O25 1 0.50000000 0.98009950 0.76808250 1.0
O O26 1 0.72473900 0.75000000 0.99448600 1.0
O O27 1 0.27526100 0.75000000 0.99448600 1.0
|
[
[
0.008039937235323992,
1.8836502039323544,
-0.013770298435360309
],
[
1.8109610287584272,
3.0701301322518266,
2.9254571812095813
],
[
2.6243851398478637,
9.395013145320418e-17,
1.5322755557009629
],
[
-1.7148846568509881,
2.4768901680920905,
2.937146515686148
],
[
7.451825897533167e-17,
2.0293946671820864e-16,
3.01357863
],
[
2.6243851398478637,
4.27829627185777e-16,
-1.4813030742990372
],
[
-2.4586495472368415,
3.7426503969118547,
1.5019456209293331
],
[
1.792759961928487,
1.0502856455367617,
2.9566247957706735
],
[
-0.09944620922907903,
3.742655350692192,
2.8793937725158196
],
[
4.2931109243156325,
1.229434157614526,
-1.3258129481845564
],
[
-2.4741099583218817,
3.7243461785696543,
4.237499830958777
],
[
0.026241004065264303,
3.9034946906474186,
-0.04493791299645164
],
[
1.9184471752228298,
1.2111249854919892,
0.03229311025840218
],
[
4.277650513230592,
1.2111299392723258,
1.4097412618448888
]
] |
[
[
5.248770279695727,
0,
-2.9626061485980744
],
[
-3.4297693137019762,
4.95378033618418,
-0.15286422862770369
],
[
0,
0,
6.02715726
]
] |
[
25,
25,
25,
25,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.631344
| 0
| 0.07654
| 74
| 74
|
[
"Cu",
"Mn",
"O"
] |
mp-998611
|
mp-998611
|
RbSnCl3
|
# generated using pymatgen
data_RbSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84638503
_cell_length_b 7.84638503
_cell_length_c 7.84638508
_cell_angle_alpha 61.22915159
_cell_angle_beta 61.22915159
_cell_angle_gamma 61.22915282
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnCl3
_chemical_formula_sum 'Rb2 Sn2 Cl6'
_cell_volume 351.02352356
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27222100 0.27222100 0.27222100 1
Rb Rb1 1 0.77222100 0.77222100 0.77222100 1
Sn Sn2 1 0.00052300 0.00052300 0.00052300 1
Sn Sn3 1 0.50052300 0.50052300 0.50052300 1
Cl Cl4 1 0.84912000 0.21989400 0.68674300 1
Cl Cl5 1 0.68674300 0.84912000 0.21989400 1
Cl Cl6 1 0.21989400 0.68674300 0.84912000 1
Cl Cl7 1 0.34912000 0.18674300 0.71989400 1
Cl Cl8 1 0.18674300 0.71989400 0.34912000 1
Cl Cl9 1 0.71989400 0.34912000 0.18674300 1
|
# generated using pymatgen
data_RbSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99170595
_cell_length_b 7.99170595
_cell_length_c 19.03916316
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnCl3
_chemical_formula_sum 'Rb6 Sn6 Cl18'
_cell_volume 1053.07057708
_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
Rb Rb0 1 0.33333333 0.66666667 0.93888767 1.0
Rb Rb1 1 0.33333333 0.66666667 0.43888767 1.0
Rb Rb2 1 0.00000000 0.00000000 0.27222100 1.0
Rb Rb3 1 0.00000000 0.00000000 0.77222100 1.0
Rb Rb4 1 0.66666667 0.33333333 0.60555433 1.0
Rb Rb5 1 0.66666667 0.33333333 0.10555433 1.0
Sn Sn6 1 0.33333333 0.66666667 0.66718967 1.0
Sn Sn7 1 0.33333333 0.66666667 0.16718967 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00052300 1.0
Sn Sn9 1 0.00000000 0.00000000 0.50052300 1.0
Sn Sn10 1 0.66666667 0.33333333 0.33385633 1.0
Sn Sn11 1 0.66666667 0.33333333 0.83385633 1.0
Cl Cl12 1 0.59720100 0.56517600 0.25191900 1.0
Cl Cl13 1 0.43482400 0.03202500 0.25191900 1.0
Cl Cl14 1 0.96797500 0.40279900 0.25191900 1.0
Cl Cl15 1 0.26386767 0.36535833 0.08525233 1.0
Cl Cl16 1 0.10149067 0.73613233 0.08525233 1.0
Cl Cl17 1 0.63464167 0.89850933 0.08525233 1.0
Cl Cl18 1 0.26386767 0.89850933 0.58525233 1.0
Cl Cl19 1 0.10149067 0.36535833 0.58525233 1.0
Cl Cl20 1 0.63464167 0.73613233 0.58525233 1.0
Cl Cl21 1 0.93053433 0.69869167 0.41858567 1.0
Cl Cl22 1 0.76815733 0.06946567 0.41858567 1.0
Cl Cl23 1 0.30130833 0.23184267 0.41858567 1.0
Cl Cl24 1 0.93053433 0.23184267 0.91858567 1.0
Cl Cl25 1 0.76815733 0.69869167 0.91858567 1.0
Cl Cl26 1 0.30130833 0.06946567 0.91858567 1.0
Cl Cl27 1 0.59720100 0.03202500 0.75191900 1.0
Cl Cl28 1 0.43482400 0.40279900 0.75191900 1.0
Cl Cl29 1 0.96797500 0.56517600 0.75191900 1.0
|
[
[
6.631878839844001,
4.7338989366164315,
11.207386861333912
],
[
2.075633853492373,
1.4816074191252482,
3.5076683607080943
],
[
9.107724140447528,
6.50118113805507,
15.391383095699977
],
[
4.551479154095903,
3.248889620563887,
7.691664595074162
],
[
5.702559140039262,
0.9814114883181395,
5.9738278489847465
],
[
1.7377609160738101,
2.0376061677894715,
7.8738375090054635
],
[
3.8978318049931415,
5.074264253087954,
5.312976334758124
],
[
7.047927828738386,
4.233703005809323,
7.72717092963128
],
[
3.743910585983057,
5.289897685280654,
9.236168874758125
],
[
5.102558432736399,
1.8219727355967712,
9.897020388984746
]
] |
[
[
6.877761969400176,
0,
3.776525960625816
],
[
2.234728003303078,
6.504583034982367,
3.7765259606258157
],
[
0,
0,
7.84638508
]
] |
[
37,
37,
50,
50,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.782789
| 2.3473
| 0
| 161
| 161
|
[
"Cl",
"Rb",
"Sn"
] |
mp-1228954
|
mp-1228954
|
CsNd2Ti2NbO10
|
# generated using pymatgen
data_CsNd2Ti2NbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87325743
_cell_length_b 3.87325743
_cell_length_c 15.76811709
_cell_angle_alpha 89.48529947
_cell_angle_beta 89.48529947
_cell_angle_gamma 89.80186677
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNd2Ti2NbO10
_chemical_formula_sum 'Cs1 Nd2 Ti2 Nb1 O10'
_cell_volume 236.53479560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50005300 0.50005300 0.51186500 1
Nd Nd1 1 0.48761500 0.48761500 0.84506600 1
Nd Nd2 1 0.48463700 0.48463700 0.12739200 1
Ti Ti3 1 0.01106200 0.01106200 0.99846600 1
Ti Ti4 1 0.99943000 0.99943000 0.71714100 1
Nb Nb5 1 0.99907400 0.99907400 0.27845600 1
O O6 1 0.00187100 0.00187100 0.60887800 1
O O7 1 0.99669600 0.99669600 0.39250500 1
O O8 1 0.01652600 0.01652600 0.87916800 1
O O9 1 0.02336100 0.02336100 0.12711500 1
O O10 1 0.50069200 0.99791100 0.75286700 1
O O11 1 0.99791100 0.50069200 0.75286700 1
O O12 1 0.50494600 0.00969600 0.24527100 1
O O13 1 0.00969600 0.50494600 0.24527100 1
O O14 1 0.52476500 0.04566600 0.00883600 1
O O15 1 0.04566600 0.52476500 0.00883600 1
|
# generated using pymatgen
data_CsNd2Ti2NbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48707600
_cell_length_b 5.46813400
_cell_length_c 15.76811709
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.72665087
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNd2Ti2NbO10
_chemical_formula_sum 'Cs2 Nd4 Ti4 Nb2 O20'
_cell_volume 473.06959120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50005300 0.00000000 0.48813500 1.0
Cs Cs1 1 0.00005300 0.50000000 0.48813500 1.0
Nd Nd2 1 0.48761500 0.00000000 0.15493400 1.0
Nd Nd3 1 0.48463700 0.00000000 0.87260800 1.0
Nd Nd4 1 0.98761500 0.50000000 0.15493400 1.0
Nd Nd5 1 0.98463700 0.50000000 0.87260800 1.0
Ti Ti6 1 0.01106200 0.00000000 0.00153400 1.0
Ti Ti7 1 0.99943000 0.00000000 0.28285900 1.0
Ti Ti8 1 0.51106200 0.50000000 0.00153400 1.0
Ti Ti9 1 0.49943000 0.50000000 0.28285900 1.0
Nb Nb10 1 0.99907400 0.00000000 0.72154400 1.0
Nb Nb11 1 0.49907400 0.50000000 0.72154400 1.0
O O12 1 0.00187100 0.00000000 0.39112200 1.0
O O13 1 0.99669600 0.00000000 0.60749500 1.0
O O14 1 0.01652600 0.00000000 0.12083200 1.0
O O15 1 0.02336100 0.00000000 0.87288500 1.0
O O16 1 0.74930150 0.24860950 0.24713300 1.0
O O17 1 0.74930150 0.75139050 0.24713300 1.0
O O18 1 0.25732100 0.75237500 0.75472900 1.0
O O19 1 0.25732100 0.24762500 0.75472900 1.0
O O20 1 0.28521550 0.76045050 0.99116400 1.0
O O21 1 0.28521550 0.23954950 0.99116400 1.0
O O22 1 0.50187100 0.50000000 0.39112200 1.0
O O23 1 0.49669600 0.50000000 0.60749500 1.0
O O24 1 0.51652600 0.50000000 0.12083200 1.0
O O25 1 0.52336100 0.50000000 0.87288500 1.0
O O26 1 0.24930150 0.74860950 0.24713300 1.0
O O27 1 0.24930150 0.25139050 0.24713300 1.0
O O28 1 0.75732100 0.25237500 0.75472900 1.0
O O29 1 0.75732100 0.74762500 0.75472900 1.0
O O30 1 0.78521550 0.26045050 0.99116400 1.0
O O31 1 0.78521550 0.73954950 0.99116400 1.0
|
[
[
1.94288559050198,
1.936334254490219,
7.731759998996985
],
[
1.9912219361039407,
1.9845076117807903,
2.4786731483397713
],
[
2.0027949894246224,
1.9960416412076534,
13.795248044967476
],
[
3.8431941587805243,
3.83023505484991,
0.09300621528345666
],
[
0.002215124376355563,
0.0022076550615552173,
4.460193496950926
],
[
0.0035986055657991445,
0.003586471205264005,
11.377454715799786
],
[
3.8789120678034887,
3.8658325244477267,
6.236714996719143
],
[
0.012839949016632312,
0.012796653198909918,
9.579282209359722
],
[
3.8219600542324366,
3.8090725508914214,
1.9737308206779802
],
[
3.795397992631745,
3.7826000555480337,
13.831714950614865
],
[
0.01462283950621825,
1.9338593569738436,
3.9142676135224446
],
[
1.9338977165145617,
0.008090862146647278,
3.9142676135224446
],
[
3.842023840336228,
1.9173832786723408,
11.952336568773275
],
[
1.9303493410946828,
3.8355256808395324,
11.952336568773275
],
[
3.7024491205016687,
1.8406227248741545,
15.67853021877066
],
[
1.8531177910476042,
3.6962110272182223,
15.67853021877066
]
] |
[
[
3.873101148557019,
0,
0.03479385141808491
],
[
0.013081967857280552,
3.873079055360306,
0.03479385141808491
],
[
0,
0,
15.76811709
]
] |
[
55,
60,
60,
22,
22,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.404404
| 1.6049
| 0.046441
| 8
| 8
|
[
"Cs",
"Nb",
"Nd",
"O",
"Ti"
] |
mp-1210270
|
mp-1210270
|
Na2YF6
|
# generated using pymatgen
data_Na2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08152376
_cell_length_b 6.08152376
_cell_length_c 3.60521500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2YF6
_chemical_formula_sum 'Na2 Y1 F6'
_cell_volume 115.47464295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.50000000 1
Na Na1 1 0.66666700 0.33333300 0.50000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.62535100 0.00000000 0.00000000 1
F F4 1 0.00000000 0.62535100 0.00000000 1
F F5 1 0.37464900 0.37464900 0.00000000 1
F F6 1 0.24870500 0.00000000 0.50000000 1
F F7 1 0.00000000 0.24870500 0.50000000 1
F F8 1 0.75129500 0.75129500 0.50000000 1
|
# generated using pymatgen
data_Na2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08152376
_cell_length_b 6.08152376
_cell_length_c 3.60521500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2YF6
_chemical_formula_sum 'Na2 Y1 F6'
_cell_volume 115.47463993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.50000000 1.0
Na Na1 1 0.66666667 0.33333333 0.50000000 1.0
Y Y2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.62535100 0.00000000 0.00000000 1.0
F F4 1 0.00000000 0.62535100 0.00000000 1.0
F F5 1 0.37464900 0.37464900 0.00000000 1.0
F F6 1 0.24870500 0.00000000 0.50000000 1.0
F F7 1 0.00000000 0.24870500 0.50000000 1.0
F F8 1 0.75129500 0.75129500 0.50000000 1.0
|
[
[
1.8026075000000013,
3.5111694726169826,
-1.6055744341153444e-7
],
[
1.8026075000000006,
1.7555847363084915,
3.0407617997212775
],
[
0,
0,
0
],
[
3.6052150000000007,
1.9731841976197206,
1.1392183073510904
],
[
2.0164130309233836e-15,
5.266754208925473,
0.7623248440035949
],
[
3.605215000000001,
3.293570011305754,
4.179980126972983
],
[
1.8026075000000015,
3.9568861033946643,
2.284509015695592
],
[
1.802607500000002,
5.266754208925474,
-1.5282567541053655
],
[
1.8026075000000004,
1.3098681055308097,
5.3252710167374415
]
] |
[
[
3.605215,
0,
2.2075575049940123e-16
],
[
2.0164130309233836e-15,
5.266754208925474,
-3.040762120836166
],
[
0,
0,
6.08152376
]
] |
[
11,
11,
39,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.307149
| 0
| 0
| 189
| 189
|
[
"F",
"Na",
"Y"
] |
mp-20645
|
mp-20645
|
TbSiRu
|
# generated using pymatgen
data_TbSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36050600
_cell_length_b 7.04347300
_cell_length_c 7.10913400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSiRu
_chemical_formula_sum 'Tb4 Si4 Ru4'
_cell_volume 218.34358808
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.98358700 0.81455400 1
Tb Tb1 1 0.75000000 0.01641300 0.18544600 1
Tb Tb2 1 0.25000000 0.48358700 0.68544600 1
Tb Tb3 1 0.75000000 0.51641300 0.31455400 1
Si Si4 1 0.25000000 0.30592700 0.10556700 1
Si Si5 1 0.75000000 0.69407300 0.89443300 1
Si Si6 1 0.25000000 0.80592700 0.39443300 1
Si Si7 1 0.75000000 0.19407300 0.60556700 1
Ru Ru8 1 0.75000000 0.84765800 0.56789100 1
Ru Ru9 1 0.25000000 0.15234200 0.43210900 1
Ru Ru10 1 0.75000000 0.34765800 0.93210900 1
Ru Ru11 1 0.25000000 0.65234200 0.06789100 1
|
# generated using pymatgen
data_TbSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36050600
_cell_length_b 7.04347300
_cell_length_c 7.10913400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSiRu
_chemical_formula_sum 'Tb4 Si4 Ru4'
_cell_volume 218.34358808
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.98358700 0.18544600 1.0
Tb Tb1 1 0.75000000 0.01641300 0.81455400 1.0
Tb Tb2 1 0.25000000 0.48358700 0.31455400 1.0
Tb Tb3 1 0.75000000 0.51641300 0.68544600 1.0
Si Si4 1 0.25000000 0.30592700 0.89443300 1.0
Si Si5 1 0.75000000 0.69407300 0.10556700 1.0
Si Si6 1 0.25000000 0.80592700 0.60556700 1.0
Si Si7 1 0.75000000 0.19407300 0.39443300 1.0
Ru Ru8 1 0.75000000 0.84765800 0.43210900 1.0
Ru Ru9 1 0.25000000 0.15234200 0.56789100 1.0
Ru Ru10 1 0.75000000 0.34765800 0.06789100 1.0
Ru Ru11 1 0.25000000 0.65234200 0.93210900 1.0
|
[
[
1.0901264999999996,
6.927868477651,
5.790773536236
],
[
3.2703794999999998,
0.115604522349,
1.3183604637640003
],
[
1.0901264999999998,
3.406131977651,
4.872927463764
],
[
3.2703794999999993,
3.6373410223489997,
2.2362065362360006
],
[
1.0901264999999998,
2.154788564471,
0.7504899489780001
],
[
3.2703794999999993,
4.888684435529,
6.358644051022001
],
[
1.0901264999999996,
5.676525064470999,
2.8040770510220003
],
[
3.2703794999999998,
1.366947935529,
4.305056948978
],
[
3.2703794999999993,
5.970456236234,
4.037213216394001
],
[
1.0901265,
1.073016763766,
3.0719207836060005
],
[
3.2703794999999998,
2.448719736234,
6.6264877836060005
],
[
1.0901264999999998,
4.594753263766,
0.4826462163940004
]
] |
[
[
4.360506,
0,
2.6700398577814144e-16
],
[
-4.3128833321654026e-16,
7.043473,
4.3128833321654026e-16
],
[
0,
0,
7.109134
]
] |
[
65,
65,
65,
65,
14,
14,
14,
14,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.794454
| 0
| 0
| 62
| 62
|
[
"Ru",
"Si",
"Tb"
] |
mp-8873
|
mp-8873
|
LiGeBO4
|
# generated using pymatgen
data_LiGeBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75614451
_cell_length_b 4.75614451
_cell_length_c 4.75614451
_cell_angle_alpha 122.68967318
_cell_angle_beta 122.68967318
_cell_angle_gamma 85.40124410
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGeBO4
_chemical_formula_sum 'Li1 Ge1 B1 O4'
_cell_volume 72.72802250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.25000000 0.75000000 0.50000000 1
O O3 1 0.30066400 0.41961700 0.45508500 1
O O4 1 0.96453200 0.84557900 0.54491500 1
O O5 1 0.15442100 0.69933600 0.11895300 1
O O6 1 0.58038300 0.03546800 0.88104700 1
|
# generated using pymatgen
data_LiGeBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56149400
_cell_length_b 4.56149400
_cell_length_c 6.99065000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGeBO4
_chemical_formula_sum 'Li2 Ge2 B2 O8'
_cell_volume 145.45604490
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1.0
B B4 1 0.50000000 0.00000000 0.25000000 1.0
B B5 1 0.00000000 0.50000000 0.75000000 1.0
O O6 1 0.28701900 0.16806600 0.13259800 1.0
O O7 1 0.71298100 0.83193400 0.13259800 1.0
O O8 1 0.33193400 0.78701900 0.36740200 1.0
O O9 1 0.66806600 0.21298100 0.36740200 1.0
O O10 1 0.78701900 0.66806600 0.63259800 1.0
O O11 1 0.21298100 0.33193400 0.63259800 1.0
O O12 1 0.83193400 0.28701900 0.86740200 1.0
O O13 1 0.16806600 0.71298100 0.86740200 1.0
|
[
[
1.403732303033296,
1.9100809477016072,
2.5687396215023877
],
[
0,
0,
0
],
[
0.10419348826823455,
2.865121421552412,
0.19066736652753863
],
[
0.19274193973038747,
3.2302486753531556,
-1.2459870421047985
],
[
3.3592510500066406,
1.6030048740634097,
-1.766383789562533
],
[
0.5757214045561865,
0.1354935021061607,
3.079469883648133
],
[
1.4872148178399696,
2.671576739283703,
0.6955704140287481
]
] |
[
[
4.0028099325634185,
0,
-2.187404888547915
],
[
-1.1953453264968268,
3.8201618954032157,
-2.18740488844731
],
[
0,
0,
4.75614451
]
] |
[
3,
32,
5,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.494827
| 4.7012
| 0
| 82
| 82
|
[
"Li",
"Ge",
"B",
"O"
] |
mp-989558
|
mp-989558
|
Cs2TlGaF6
|
# generated using pymatgen
data_Cs2TlGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59838107
_cell_length_b 6.59838107
_cell_length_c 6.59838107
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlGaF6
_chemical_formula_sum 'Cs2 Tl1 Ga1 F6'
_cell_volume 203.14081116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.29204800 0.70795200 0.70795200 1
F F5 1 0.29204800 0.70795200 0.29204800 1
F F6 1 0.70795200 0.29204800 0.70795200 1
F F7 1 0.70795200 0.70795200 0.29204800 1
F F8 1 0.29204800 0.29204800 0.70795200 1
F F9 1 0.70795200 0.29204800 0.29204800 1
|
# generated using pymatgen
data_Cs2TlGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33152000
_cell_length_b 9.33152000
_cell_length_c 9.33152000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlGaF6
_chemical_formula_sum 'Cs8 Tl4 Ga4 F24'
_cell_volume 812.56324437
_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 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.70795200 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.79204800 1.0
F F18 1 0.00000000 0.50000000 0.20795200 1.0
F F19 1 0.70795200 0.00000000 0.00000000 1.0
F F20 1 0.79204800 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.29204800 0.00000000 1.0
F F22 1 0.00000000 0.20795200 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.29204800 1.0
F F24 1 0.00000000 0.00000000 0.70795200 1.0
F F25 1 0.70795200 0.50000000 0.50000000 1.0
F F26 1 0.79204800 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.79204800 0.50000000 1.0
F F28 1 0.50000000 0.70795200 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.29204800 1.0
F F30 1 0.50000000 0.50000000 0.70795200 1.0
F F31 1 0.20795200 0.00000000 0.50000000 1.0
F F32 1 0.29204800 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.29204800 0.50000000 1.0
F F34 1 0.50000000 0.20795200 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.79204800 1.0
F F36 1 0.50000000 0.00000000 0.20795200 1.0
F F37 1 0.20795200 0.50000000 0.00000000 1.0
F F38 1 0.29204800 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.79204800 0.00000000 1.0
|
[
[
5.714365630470346,
4.040666687484922,
9.897571605000001
],
[
1.9047885434901157,
1.3468888958283085,
3.2991905349999997
],
[
0,
0,
0
],
[
3.809577086980231,
2.6937777916566152,
6.59838107
],
[
4.6017862613719425,
1.5734248329954625,
7.970527610268641
],
[
3.017367912588517,
3.8141307503177684,
7.970527610268641
],
[
4.6017862613719425,
1.5734248329954625,
5.22623452973136
],
[
5.393995435763656,
3.814130750317769,
6.59838107
],
[
2.225158738196804,
1.5734248329954619,
6.598381069999999
],
[
3.017367912588517,
3.8141307503177684,
5.22623452973136
]
] |
[
[
5.714365630470346,
0,
3.299190535000001
],
[
1.9047885434901153,
5.38755558331323,
3.2991905350000006
],
[
0,
0,
6.59838107
]
] |
[
55,
55,
81,
31,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.856281
| 4.8558
| 0
| 225
| 225
|
[
"Cs",
"F",
"Ga",
"Tl"
] |
mp-1080150
|
mp-1080150
|
Mo3W(Se3S)2
|
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29131354
_cell_length_b 3.29131354
_cell_length_c 36.85691400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 345.77067165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391100 1
Mo Mo1 1 0.33333300 0.66666700 0.28180000 1
Mo Mo2 1 0.33333300 0.66666700 0.65756800 1
W W3 1 0.00000000 0.00000000 0.46963500 1
Se Se4 1 0.00000000 0.00000000 0.70325200 1
Se Se5 1 0.33333300 0.66666700 0.04821100 1
Se Se6 1 0.33333300 0.66666700 0.42369400 1
Se Se7 1 0.33333300 0.66666700 0.13961500 1
Se Se8 1 0.33333300 0.66666700 0.51559500 1
Se Se9 1 0.00000000 0.00000000 0.61186900 1
S S10 1 0.00000000 0.00000000 0.32337600 1
S S11 1 0.00000000 0.00000000 0.24022300 1
|
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29131354
_cell_length_b 3.29131354
_cell_length_c 36.85691400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 345.77064000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391100 1.0
Mo Mo1 1 0.33333333 0.66666667 0.28180000 1.0
Mo Mo2 1 0.33333333 0.66666667 0.65756800 1.0
W W3 1 0.00000000 0.00000000 0.46963500 1.0
Se Se4 1 0.00000000 0.00000000 0.70325200 1.0
Se Se5 1 0.33333333 0.66666667 0.04821100 1.0
Se Se6 1 0.33333333 0.66666667 0.42369400 1.0
Se Se7 1 0.33333333 0.66666667 0.13961500 1.0
Se Se8 1 0.33333333 0.66666667 0.51559500 1.0
Se Se9 1 0.00000000 0.00000000 0.61186900 1.0
S S10 1 0.00000000 0.00000000 0.32337600 1.0
S S11 1 0.00000000 0.00000000 0.24022300 1.0
|
[
[
0,
0,
33.39564434934601
],
[
1.6456570020752856,
0.9501203344903161,
26.4706356348
],
[
1.6456570020752856,
0.9501203344903161,
12.620986774848001
],
[
0,
0,
19.54761719361
],
[
0,
0,
10.937215515672001
],
[
1.6456570020752856,
0.9501203344903161,
35.080005319146004
],
[
1.6456570020752856,
0.9501203344903161,
21.240860679684
],
[
1.6456570020752856,
0.9501203344903161,
31.71113595189
],
[
1.6456570020752856,
0.9501203344903161,
17.85367342617
],
[
0,
0,
14.305310887734002
],
[
0,
0,
24.938272578336
],
[
0,
0,
28.003035548178005
]
] |
[
[
3.291314004150571,
0,
9.323533757444291e-16
],
[
-1.6456570020752856,
2.850361003470949,
2.015348295875672e-16
],
[
0,
0,
36.856914
]
] |
[
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
16,
16
] |
[
1,
1,
1
] | -1.001374
| 0.3786
| 0.07304
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-22189
|
mp-22189
|
In6TeO12
|
# generated using pymatgen
data_In6TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32853568
_cell_length_b 6.32853568
_cell_length_c 6.32853541
_cell_angle_alpha 98.72077404
_cell_angle_beta 98.72077404
_cell_angle_gamma 98.72077373
_symmetry_Int_Tables_number 1
_chemical_formula_structural In6TeO12
_chemical_formula_sum 'In6 Te1 O12'
_cell_volume 243.64678103
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85957100 0.39308500 0.68110300 1
In In1 1 0.14042900 0.60691500 0.31889700 1
In In2 1 0.60691500 0.31889700 0.14042900 1
In In3 1 0.39308500 0.68110300 0.85957100 1
In In4 1 0.68110300 0.85957100 0.39308500 1
In In5 1 0.31889700 0.14042900 0.60691500 1
Te Te6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.30064200 0.08624800 0.95933000 1
O O8 1 0.04067000 0.69935800 0.91375200 1
O O9 1 0.08624800 0.95933000 0.30064200 1
O O10 1 0.82426800 0.58109600 0.40453100 1
O O11 1 0.59546900 0.17573200 0.41890400 1
O O12 1 0.58109600 0.40453100 0.82426800 1
O O13 1 0.40453100 0.82426800 0.58109600 1
O O14 1 0.95933000 0.30064200 0.08624800 1
O O15 1 0.91375200 0.04067000 0.69935800 1
O O16 1 0.41890400 0.59546900 0.17573200 1
O O17 1 0.69935800 0.91375200 0.04067000 1
O O18 1 0.17573200 0.41890400 0.59546900 1
|
# generated using pymatgen
data_In6TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60445391
_cell_length_b 9.60445391
_cell_length_c 9.14968095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In6TeO12
_chemical_formula_sum 'In18 Te3 O36'
_cell_volume 730.94034806
_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
In In0 1 0.21498467 0.96348333 0.64458633 1.0
In In1 1 0.78501533 0.03651667 0.35541367 1.0
In In2 1 0.25150133 0.21498467 0.35541367 1.0
In In3 1 0.74849867 0.78501533 0.64458633 1.0
In In4 1 0.03651667 0.25150133 0.64458633 1.0
In In5 1 0.96348333 0.74849867 0.35541367 1.0
In In6 1 0.88165133 0.29681667 0.97791967 1.0
In In7 1 0.45168200 0.36985000 0.68874700 1.0
In In8 1 0.91816800 0.54831800 0.68874700 1.0
In In9 1 0.41516533 0.11834867 0.97791967 1.0
In In10 1 0.70318333 0.58483467 0.97791967 1.0
In In11 1 0.63015000 0.08183200 0.68874700 1.0
In In12 1 0.54831800 0.63015000 0.31125300 1.0
In In13 1 0.11834867 0.70318333 0.02208033 1.0
In In14 1 0.58483467 0.88165133 0.02208033 1.0
In In15 1 0.08183200 0.45168200 0.31125300 1.0
In In16 1 0.36985000 0.91816800 0.31125300 1.0
In In17 1 0.29681667 0.41516533 0.02208033 1.0
Te Te18 1 0.00000000 0.00000000 0.00000000 1.0
Te Te19 1 0.66666667 0.33333333 0.33333333 1.0
Te Te20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.85190200 0.48941000 0.44874000 1.0
O O22 1 0.48941000 0.63750800 0.55126000 1.0
O O23 1 0.63750800 0.14809800 0.44874000 1.0
O O24 1 0.22096967 0.19876733 0.60329833 1.0
O O25 1 0.19876733 0.97779767 0.39670167 1.0
O O26 1 0.97779767 0.77903033 0.60329833 1.0
O O27 1 0.80123267 0.02220233 0.60329833 1.0
O O28 1 0.51059000 0.36249200 0.44874000 1.0
O O29 1 0.36249200 0.85190200 0.55126000 1.0
O O30 1 0.02220233 0.22096967 0.39670167 1.0
O O31 1 0.14809800 0.51059000 0.55126000 1.0
O O32 1 0.77903033 0.80123267 0.39670167 1.0
O O33 1 0.51856867 0.82274333 0.78207333 1.0
O O34 1 0.15607667 0.97084133 0.88459333 1.0
O O35 1 0.30417467 0.48143133 0.78207333 1.0
O O36 1 0.88763633 0.53210067 0.93663167 1.0
O O37 1 0.86543400 0.31113100 0.73003500 1.0
O O38 1 0.64446433 0.11236367 0.93663167 1.0
O O39 1 0.46789933 0.35553567 0.93663167 1.0
O O40 1 0.17725667 0.69582533 0.78207333 1.0
O O41 1 0.02915867 0.18523533 0.88459333 1.0
O O42 1 0.68886900 0.55430300 0.73003500 1.0
O O43 1 0.81476467 0.84392333 0.88459333 1.0
O O44 1 0.44569700 0.13456600 0.73003500 1.0
O O45 1 0.18523533 0.15607667 0.11540667 1.0
O O46 1 0.82274333 0.30417467 0.21792667 1.0
O O47 1 0.97084133 0.81476467 0.11540667 1.0
O O48 1 0.55430300 0.86543400 0.26996500 1.0
O O49 1 0.53210067 0.64446433 0.06336833 1.0
O O50 1 0.31113100 0.44569700 0.26996500 1.0
O O51 1 0.13456600 0.68886900 0.26996500 1.0
O O52 1 0.84392333 0.02915867 0.11540667 1.0
O O53 1 0.69582533 0.51856867 0.21792667 1.0
O O54 1 0.35553567 0.88763633 0.06336833 1.0
O O55 1 0.48143133 0.17725667 0.21792667 1.0
O O56 1 0.11236367 0.46789933 0.06336833 1.0
|
[
[
3.6394882235533905,
0.8642933487596862,
1.3010537584444446
],
[
1.4979482576133494,
5.2903709211538406,
3.1084264421785472
],
[
3.821108762438495,
2.419306204538959,
4.409112472283976
],
[
1.3163277187282445,
3.7353580653745677,
0.0003677283390171903
],
[
0.5219294688340703,
1.962703971682614,
3.4001470918089978
],
[
4.61550701233267,
4.191960298230914,
1.0093331088139939
],
[
0,
0,
0
],
[
4.934021386136409,
4.304313694478184,
-1.2904420392743718
],
[
0.8081589008236649,
5.904354074056144,
-0.6631543930929037
],
[
-0.7671092626555525,
5.623836785962026,
3.510117611744768
],
[
2.4239431477349562,
1.081571461480444,
3.197876995315737
],
[
4.703863118225769,
2.489752491772389,
2.4984200514957315
],
[
3.2565723327430165,
2.5782134813238566,
0.13880728971942805
],
[
0.4335733629409709,
3.664911778141138,
1.9110601491272612
],
[
4.329277580343074,
0.2503101958573824,
5.072634593715896
],
[
5.9045457438222915,
0.5308274839515018,
0.8993625888782231
],
[
1.8808641484237232,
3.5764507885896717,
4.2706729109035635
],
[
0.2034150950303305,
1.8503505754353418,
5.699922239897365
],
[
2.7134933334317846,
5.073092808433083,
1.211603205307255
]
] |
[
[
6.255371342204539,
0,
-0.959527604688504
],
[
-1.117934861037799,
6.154664269913527,
-0.959527604688504
],
[
0,
0,
6.32853541
]
] |
[
49,
49,
49,
49,
49,
49,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.904147
| 1.7398
| 0.01033
| 148
| 148
|
[
"In",
"O",
"Te"
] |
mp-997617
|
mp-997617
|
BOs
|
# generated using pymatgen
data_BOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89635251
_cell_length_b 2.89635251
_cell_length_c 2.87935900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001167
_symmetry_Int_Tables_number 1
_chemical_formula_structural BOs
_chemical_formula_sum 'B1 Os1'
_cell_volume 20.91843708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333300 0.66666700 0.50000000 1
Os Os1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89635251
_cell_length_b 2.89635251
_cell_length_c 2.87935900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BOs
_chemical_formula_sum 'B1 Os1'
_cell_volume 20.91843953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333333 0.66666667 0.50000000 1.0
Os Os1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4396795000000007,
1.672209704673561,
3.4059556558632957e-7
],
[
0,
0,
0
]
] |
[
[
2.879359,
0,
1.763098891473062e-16
],
[
9.603254600032608e-16,
2.508314557010341,
-1.4481757441066516
],
[
0,
0,
2.8963525100000003
]
] |
[
5,
76
] |
[
1,
1,
1
] | -0.236855
| 0
| 0
| 187
| 187
|
[
"B",
"Os"
] |
mp-756321
|
mp-756321
|
Li2V3FeO8
|
# generated using pymatgen
data_Li2V3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87221487
_cell_length_b 5.87221487
_cell_length_c 5.87221444
_cell_angle_alpha 60.73489760
_cell_angle_beta 60.73489760
_cell_angle_gamma 60.73489685
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V3FeO8
_chemical_formula_sum 'Li2 V3 Fe1 O8'
_cell_volume 145.55716717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87474400 0.87474400 0.87474400 1
Li Li1 1 0.12525600 0.12525600 0.12525600 1
V V2 1 0.00000000 0.50000000 0.50000000 1
V V3 1 0.50000000 0.00000000 0.50000000 1
V V4 1 0.50000000 0.50000000 0.00000000 1
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.73931000 0.73931000 0.73931000 1
O O7 1 0.74015500 0.74015500 0.28789500 1
O O8 1 0.74015500 0.28789500 0.74015500 1
O O9 1 0.28789500 0.74015500 0.74015500 1
O O10 1 0.71210500 0.25984500 0.25984500 1
O O11 1 0.25984500 0.71210500 0.25984500 1
O O12 1 0.25984500 0.25984500 0.71210500 1
O O13 1 0.26069000 0.26069000 0.26069000 1
|
# generated using pymatgen
data_Li2V3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93732193
_cell_length_b 5.93732193
_cell_length_c 14.30352327
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V3FeO8
_chemical_formula_sum 'Li6 V9 Fe3 O24'
_cell_volume 436.67150570
_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 0.54141067 1.0
Li Li1 1 0.33333333 0.66666667 0.79192267 1.0
Li Li2 1 0.00000000 0.00000000 0.87474400 1.0
Li Li3 1 0.00000000 0.00000000 0.12525600 1.0
Li Li4 1 0.66666667 0.33333333 0.20807733 1.0
Li Li5 1 0.66666667 0.33333333 0.45858933 1.0
V V6 1 0.00000000 0.50000000 0.00000000 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
V V8 1 0.16666667 0.33333333 0.33333333 1.0
V V9 1 0.66666667 0.83333333 0.33333333 1.0
V V10 1 0.16666667 0.83333333 0.33333333 1.0
V V11 1 0.83333333 0.66666667 0.66666667 1.0
V V12 1 0.33333333 0.16666667 0.66666667 1.0
V V13 1 0.83333333 0.16666667 0.66666667 1.0
V V14 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe15 1 0.33333333 0.66666667 0.16666667 1.0
Fe Fe16 1 1.00000000 1.00000000 0.50000000 1.0
Fe Fe17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.33333333 0.66666667 0.40597667 1.0
O O19 1 0.48408667 0.96817333 0.25606833 1.0
O O20 1 0.48408667 0.51591333 0.25606833 1.0
O O21 1 0.03182667 0.51591333 0.25606833 1.0
O O22 1 0.63484000 0.81742000 0.07726500 1.0
O O23 1 0.18258000 0.81742000 0.07726500 1.0
O O24 1 0.18258000 0.36516000 0.07726500 1.0
O O25 1 0.33333333 0.66666667 0.92735667 1.0
O O26 1 0.00000000 0.00000000 0.73931000 1.0
O O27 1 0.15075333 0.30150667 0.58940167 1.0
O O28 1 0.15075333 0.84924667 0.58940167 1.0
O O29 1 0.69849333 0.84924667 0.58940167 1.0
O O30 1 0.30150667 0.15075333 0.41059833 1.0
O O31 1 0.84924667 0.15075333 0.41059833 1.0
O O32 1 0.84924667 0.69849333 0.41059833 1.0
O O33 1 0.00000000 0.00000000 0.26069000 1.0
O O34 1 0.66666667 0.33333333 0.07264333 1.0
O O35 1 0.81742000 0.63484000 0.92273500 1.0
O O36 1 0.81742000 0.18258000 0.92273500 1.0
O O37 1 0.36516000 0.18258000 0.92273500 1.0
O O38 1 0.96817333 0.48408667 0.74393167 1.0
O O39 1 0.51591333 0.48408667 0.74393167 1.0
O O40 1 0.51591333 0.03182667 0.74393167 1.0
O O41 1 0.66666667 0.33333333 0.59402333 1.0
|
[
[
0.8523332822046684,
0.606078626876754,
1.4546596847655342
],
[
5.9523968880440075,
4.232640690974317,
10.158833359603873
],
[
4.243366398924812,
4.838719317851071,
7.242066173277055
],
[
0.8410013138004742,
2.4193596589255355,
4.371426871092352
],
[
3.4023650851243383,
2.4193596589255355,
8.742853742184703
],
[
3.4023650851243383,
2.4193596589255355,
5.806746522184704
],
[
1.7739251080821266,
1.261405738970595,
3.0275215017366612
],
[
1.768175111088267,
1.2573170211470115,
5.673475802748569
],
[
4.084979869526128,
1.2573170211470115,
4.315983430920223
],
[
2.528877619447072,
3.445676219838337,
4.315983430920223
],
[
4.275852550801604,
1.3930430980127342,
7.297509613449185
],
[
2.7197503007225476,
3.58140229670406,
7.297509613449185
],
[
5.036555059160409,
3.58140229670406,
5.940017241620839
],
[
5.030805062166549,
3.5773135788804753,
8.585971542632747
]
] |
[
[
5.122727542647728,
0,
2.870639302184704
],
[
1.6820026276009483,
4.838719317851071,
2.870639302184704
],
[
0,
0,
5.87221444
]
] |
[
3,
3,
23,
23,
23,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.305048
| 0
| 0.064977
| 166
| 166
|
[
"Fe",
"Li",
"O",
"V"
] |
mp-865373
|
mp-865373
|
YCo
|
# generated using pymatgen
data_YCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20958978
_cell_length_b 7.20958978
_cell_length_c 7.20958979
_cell_angle_alpha 31.45367633
_cell_angle_beta 31.45367633
_cell_angle_gamma 31.45367504
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCo
_chemical_formula_sum 'Y2 Co2'
_cell_volume 90.58133409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91257900 0.91257900 0.91257900 1
Y Y1 1 0.08742100 0.08742100 0.08742100 1
Co Co2 1 0.33263500 0.33263500 0.33263500 1
Co Co3 1 0.66736500 0.66736500 0.66736500 1
|
# generated using pymatgen
data_YCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90833808
_cell_length_b 3.90833808
_cell_length_c 20.54211146
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCo
_chemical_formula_sum 'Y6 Co6'
_cell_volume 271.74399837
_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
Y Y0 1 0.00000000 0.00000000 0.91257900 1.0
Y Y1 1 0.33333333 0.66666667 0.75408767 1.0
Y Y2 1 0.66666667 0.33333333 0.24591233 1.0
Y Y3 1 0.00000000 0.00000000 0.08742100 1.0
Y Y4 1 0.33333333 0.66666667 0.57924567 1.0
Y Y5 1 0.66666667 0.33333333 0.42075433 1.0
Co Co6 1 0.33333333 0.66666667 0.99930167 1.0
Co Co7 1 0.00000000 0.00000000 0.66736500 1.0
Co Co8 1 0.00000000 0.00000000 0.33263500 1.0
Co Co9 1 0.66666667 0.33333333 0.00069833 1.0
Co Co10 1 0.66666667 0.33333333 0.66596833 1.0
Co Co11 1 0.33333333 0.66666667 0.33403167 1.0
|
[
[
5.013608321824354,
3.047729929695773,
3.8243086878472003
],
[
0.48028132698890375,
0.2919589407425924,
5.504001827429659
],
[
1.8274599833329983,
1.1108974074182658,
0.7198647590625182
],
[
3.6664296654802593,
2.2287914630200993,
8.608445756214342
]
] |
[
[
3.7620290783958925,
0,
1.0593603626384314
],
[
1.7318605704173649,
3.3396888704383656,
1.0593603626384314
],
[
0,
0,
7.20958979
]
] |
[
39,
39,
27,
27
] |
[
1,
1,
1
] | -0.197201
| 0
| 0
| 166
| 166
|
[
"Y",
"Co"
] |
mp-1220967
|
mp-1220967
|
NaLiCdS2
|
# generated using pymatgen
data_NaLiCdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15727323
_cell_length_b 4.15727323
_cell_length_c 7.04195400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998767
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiCdS2
_chemical_formula_sum 'Na1 Li1 Cd1 S2'
_cell_volume 105.40009589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.97300300 1
Li Li1 1 0.66666700 0.33333300 0.65897800 1
Cd Cd2 1 0.00000000 0.00000000 0.38218200 1
S S3 1 0.66666700 0.33333300 0.24510900 1
S S4 1 0.00000000 0.00000000 0.74072900 1
|
# generated using pymatgen
data_NaLiCdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15727323
_cell_length_b 4.15727323
_cell_length_c 7.04195400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiCdS2
_chemical_formula_sum 'Na1 Li1 Cd1 S2'
_cell_volume 105.40008303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.97300300 1.0
Li Li1 1 0.66666667 0.33333333 0.65897800 1.0
Cd Cd2 1 0.00000000 0.00000000 0.38218200 1.0
S S3 1 0.66666667 0.33333333 0.24510900 1.0
S S4 1 0.00000000 0.00000000 0.74072900 1.0
|
[
[
2.0786370023910976,
1.2001013346642022,
0.19011163213800042
],
[
6.690439684631639e-16,
2.4002026693284044,
2.4014612369880006
],
[
0,
0,
4.350645936372
],
[
6.690439684631639e-16,
2.4002026693284044,
5.3159076970140005
],
[
0,
0,
1.8257744555339994
]
] |
[
[
4.157274004782194,
0,
1.1776598791137157e-15
],
[
-2.078637002391096,
3.6003040039926066,
2.5455956771502393e-16
],
[
0,
0,
7.041954
]
] |
[
11,
3,
48,
16,
16
] |
[
1,
1,
1
] | -1.198907
| 0
| 0
| 156
| 156
|
[
"Cd",
"Li",
"Na",
"S"
] |
mp-1184110
|
mp-1184110
|
Er2AgAu
|
# generated using pymatgen
data_Er2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06027250
_cell_length_b 5.06027250
_cell_length_c 5.06027250
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AgAu
_chemical_formula_sum 'Er2 Ag1 Au1'
_cell_volume 91.62346592
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15630600
_cell_length_b 7.15630600
_cell_length_c 7.15630600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AgAu
_chemical_formula_sum 'Er8 Ag4 Au4'
_cell_volume 366.49386349
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.25000000 1.0
Er Er1 1 0.75000000 0.25000000 0.75000000 1.0
Er Er2 1 0.75000000 0.75000000 0.75000000 1.0
Er Er3 1 0.75000000 0.75000000 0.25000000 1.0
Er Er4 1 0.25000000 0.25000000 0.75000000 1.0
Er Er5 1 0.25000000 0.25000000 0.25000000 1.0
Er Er6 1 0.25000000 0.75000000 0.25000000 1.0
Er Er7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4607748450239302,
1.032923798703149,
2.53013625
],
[
4.38232453507179,
3.0987713961094476,
7.590408749999999
],
[
2.9215496900478604,
2.065847597406299,
5.060272499999999
],
[
0,
0,
0
]
] |
[
[
4.382324535071791,
0,
2.5301362499999995
],
[
1.4607748450239293,
4.131695194812596,
2.53013625
],
[
0,
0,
5.060272499999999
]
] |
[
68,
68,
47,
79
] |
[
1,
1,
1
] | -0.615197
| 0
| 0.007829
| 225
| 225
|
[
"Ag",
"Au",
"Er"
] |
mp-1226718
|
mp-1226718
|
CdAu
|
# generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12092669
_cell_length_b 3.12092669
_cell_length_c 4.66802200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001470
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAu
_chemical_formula_sum 'Cd1 Au1'
_cell_volume 39.37590940
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_CdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12092669
_cell_length_b 3.12092669
_cell_length_c 4.66802200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAu
_chemical_formula_sum 'Cd1 Au1'
_cell_volume 39.37591514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Au Au1 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.560462998279978,
0.9009339990225833,
2.3340110000000003
]
] |
[
[
3.1209259965599556,
0,
8.840863815095607e-16
],
[
-1.5604629982799778,
2.70280199706775,
1.911016440641022e-16
],
[
0,
0,
4.668022
]
] |
[
48,
79
] |
[
1,
1,
1
] | -0.118792
| 0
| 0.056352
| 187
| 187
|
[
"Au",
"Cd"
] |
mp-545544
|
mp-545544
|
Ba2TaBiO6
|
# generated using pymatgen
data_Ba2TaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10526149
_cell_length_b 6.10526149
_cell_length_c 6.16693836
_cell_angle_alpha 59.99140940
_cell_angle_beta 59.99140940
_cell_angle_gamma 60.01537219
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TaBiO6
_chemical_formula_sum 'Ba2 Ta1 Bi1 O6'
_cell_volume 162.53884192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75092900 0.75092900 0.24493600 1
Ba Ba1 1 0.24907100 0.24907100 0.75506400 1
Ta Ta2 1 0.50000000 0.50000000 0.00000000 1
Bi Bi3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.30057600 0.76522000 0.19473000 1
O O5 1 0.69942400 0.23478000 0.80527000 1
O O6 1 0.76522000 0.30057600 0.19473000 1
O O7 1 0.72913600 0.72913600 0.71060900 1
O O8 1 0.23478000 0.69942400 0.80527000 1
O O9 1 0.27086400 0.27086400 0.28939100 1
|
# generated using pymatgen
data_Ba2TaBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57380399
_cell_length_b 6.10668000
_cell_length_c 6.16693836
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.27805093
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TaBiO6
_chemical_formula_sum 'Ba4 Ta2 Bi2 O12'
_cell_volume 325.07768360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25092900 0.50000000 0.75506400 1.0
Ba Ba1 1 0.24907100 0.00000000 0.24493600 1.0
Ba Ba2 1 0.75092900 0.00000000 0.75506400 1.0
Ba Ba3 1 0.74907100 0.50000000 0.24493600 1.0
Ta Ta4 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta5 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.03289800 0.73232200 0.80527000 1.0
O O9 1 0.46710200 0.76767800 0.19473000 1.0
O O10 1 0.03289800 0.26767800 0.80527000 1.0
O O11 1 0.72913600 0.00000000 0.28939100 1.0
O O12 1 0.46710200 0.23232200 0.19473000 1.0
O O13 1 0.77086400 0.50000000 0.71060900 1.0
O O14 1 0.53289800 0.23232200 0.80527000 1.0
O O15 1 0.96710200 0.26767800 0.19473000 1.0
O O16 1 0.53289800 0.76767800 0.80527000 1.0
O O17 1 0.22913600 0.50000000 0.28939100 1.0
O O18 1 0.96710200 0.73232200 0.19473000 1.0
O O19 1 0.27086400 0.00000000 0.71060900 1.0
|
[
[
4.4141618368391,
1.241690668486079,
-1.4990346869651188
],
[
-2.624456670877428,
3.7435973356817205,
4.595590354897114
],
[
0.8948525829808371,
2.492644002083899,
4.6160456735429705
],
[
2.656956390549376,
0,
1.564725190801469
],
[
2.6361751872061103,
3.4868300770270584,
-1.7139260707970265
],
[
-0.8464700212444367,
1.4984579271407406,
4.810481738729022
],
[
1.804599420073015,
1.1704459176185156,
-0.3018822424628154
],
[
1.3821856044577805,
1.3503350499609066,
3.029145900532572
],
[
-0.01489425411134126,
3.8148420865492825,
3.398437910394811
],
[
0.4075195615038933,
3.634952954206892,
0.06740976739942363
]
] |
[
[
5.313912781098752,
0,
-3.0060852975510075
],
[
-3.524207615137078,
4.985288004167798,
-0.03289471367094196
],
[
0,
0,
6.1355356791539455
]
] |
[
56,
56,
73,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.951543
| 2.69
| 0
| 12
| 12
|
[
"Ba",
"Bi",
"O",
"Ta"
] |
mp-1189112
|
mp-1189112
|
Er6GaNi2
|
# generated using pymatgen
data_Er6GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21255569
_cell_length_b 8.21255569
_cell_length_c 8.21255569
_cell_angle_alpha 112.21265419
_cell_angle_beta 109.64066034
_cell_angle_gamma 106.60874993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6GaNi2
_chemical_formula_sum 'Er12 Ga2 Ni4'
_cell_volume 425.37652934
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03729600 0.73537700 0.30191900 1
Er Er1 1 0.96270400 0.26462300 0.69808100 1
Er Er2 1 0.56654200 0.26462300 0.30191900 1
Er Er3 1 0.43345800 0.73537700 0.69808100 1
Er Er4 1 0.67787700 0.87483400 0.19695600 1
Er Er5 1 0.32212300 0.51907900 0.19695600 1
Er Er6 1 0.32212300 0.12516600 0.80304400 1
Er Er7 1 0.67787700 0.48092100 0.80304400 1
Er Er8 1 0.18235700 0.21748300 0.39984100 1
Er Er9 1 0.81764300 0.21748300 0.03512600 1
Er Er10 1 0.18235700 0.78251700 0.96487400 1
Er Er11 1 0.81764300 0.78251700 0.60015900 1
Ga Ga12 1 0.00000000 0.50000000 0.50000000 1
Ga Ga13 1 0.50000000 0.00000000 0.50000000 1
Ni Ni14 1 0.64133900 0.50000000 0.14133900 1
Ni Ni15 1 0.35866100 0.50000000 0.85866100 1
Ni Ni16 1 0.87867600 0.87867600 0.00000000 1
Ni Ni17 1 0.12132400 0.12132400 0.00000000 1
|
# generated using pymatgen
data_Er6GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15952000
_cell_length_b 9.46320200
_cell_length_c 9.81505400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6GaNi2
_chemical_formula_sum 'Er24 Ga4 Ni8'
_cell_volume 850.75305918
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.80191900 0.23537700 1.0
Er Er1 1 0.00000000 0.69808100 0.26462300 1.0
Er Er2 1 0.00000000 0.30191900 0.26462300 1.0
Er Er3 1 0.50000000 0.19808100 0.23537700 1.0
Er Er4 1 0.19695650 0.00000000 0.67787750 1.0
Er Er5 1 0.19695650 0.00000000 0.32212250 1.0
Er Er6 1 0.30304350 0.50000000 0.82212250 1.0
Er Er7 1 0.30304350 0.50000000 0.17787750 1.0
Er Er8 1 0.21748350 0.18235750 0.00000000 1.0
Er Er9 1 0.71748350 0.31764250 0.50000000 1.0
Er Er10 1 0.78251650 0.18235750 0.00000000 1.0
Er Er11 1 0.28251650 0.31764250 0.50000000 1.0
Er Er12 1 0.00000000 0.30191900 0.73537700 1.0
Er Er13 1 0.50000000 0.19808100 0.76462300 1.0
Er Er14 1 0.50000000 0.80191900 0.76462300 1.0
Er Er15 1 0.00000000 0.69808100 0.73537700 1.0
Er Er16 1 0.69695650 0.50000000 0.17787750 1.0
Er Er17 1 0.69695650 0.50000000 0.82212250 1.0
Er Er18 1 0.80304350 0.00000000 0.32212250 1.0
Er Er19 1 0.80304350 0.00000000 0.67787750 1.0
Er Er20 1 0.71748350 0.68235750 0.50000000 1.0
Er Er21 1 0.21748350 0.81764250 0.00000000 1.0
Er Er22 1 0.28251650 0.68235750 0.50000000 1.0
Er Er23 1 0.78251650 0.81764250 0.00000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga25 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga26 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga27 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni28 1 0.00000000 0.14133900 0.50000000 1.0
Ni Ni29 1 0.50000000 0.35866100 0.00000000 1.0
Ni Ni30 1 0.00000000 0.00000000 0.87867600 1.0
Ni Ni31 1 0.00000000 0.00000000 0.12132400 1.0
Ni Ni32 1 0.50000000 0.64133900 0.00000000 1.0
Ni Ni33 1 0.00000000 0.85866100 0.50000000 1.0
Ni Ni34 1 0.50000000 0.50000000 0.37867600 1.0
Ni Ni35 1 0.50000000 0.50000000 0.62132400 1.0
|
[
[
1.241242034044141,
1.7720539342457773,
3.1981542903297266
],
[
2.3592276346208987,
4.924468795244016,
-0.09343651574843363
],
[
-0.704983345410978,
4.924468795244016,
-2.253371672972889
],
[
4.305453014076018,
1.7720539342457773,
5.358089447554182
],
[
-0.6226101995581786,
3.4760243219008333,
0.8832632149452232
],
[
-2.0933942261255085,
5.858339069007745,
2.969812103504733
],
[
4.223079868223219,
3.220498407588961,
2.2214545596360686
],
[
5.693863894790548,
0.8381836604820491,
0.13490567107655924
],
[
2.1935289474718176,
1.4563865493003585,
-0.1166268568286405
],
[
-0.6274434571015912,
1.4563798527776295,
6.107449824828401
],
[
4.227913125766632,
5.240142876712165,
-3.0027320502471087
],
[
1.4069407211932214,
5.2401361801894355,
3.2213446314099325
],
[
1.8002348343325199,
3.3482613647448964,
-2.553918957709354
],
[
3.867371151235955,
1.0529400567718208e-17,
2.726075642318616
],
[
-0.973915574614358,
3.348261364744897,
3.703162700391372
],
[
4.574385243279399,
3.3482613647448964,
-0.5984449258100798
],
[
7.233155809447925,
0.8124489236326197,
-2.0488243220032345
],
[
-3.6326861407828854,
5.884073805857174,
5.153542096584527
]
] |
[
[
7.73474230247191,
0,
-2.760404405362768
],
[
-4.13427263380687,
6.696522729489794,
-2.3474335100559403
],
[
0,
0,
8.21255569
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
31,
31,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.378282
| 0
| 0.00046
| 71
| 71
|
[
"Er",
"Ga",
"Ni"
] |
mp-978092
|
mp-978092
|
PrCuGe2
|
# generated using pymatgen
data_PrCuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00192091
_cell_length_b 9.00192091
_cell_length_c 4.23524300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.50527621
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuGe2
_chemical_formula_sum 'Pr2 Cu2 Ge4'
_cell_volume 158.44461552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89615000 0.10385000 0.75000000 1
Pr Pr1 1 0.10385000 0.89615000 0.25000000 1
Cu Cu2 1 0.67526500 0.32473500 0.75000000 1
Cu Cu3 1 0.32473500 0.67526500 0.25000000 1
Ge Ge4 1 0.24913700 0.75086300 0.75000000 1
Ge Ge5 1 0.75086300 0.24913700 0.25000000 1
Ge Ge6 1 0.53887900 0.46112100 0.75000000 1
Ge Ge7 1 0.46112100 0.53887900 0.25000000 1
|
# generated using pymatgen
data_PrCuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27845400
_cell_length_b 17.48808599
_cell_length_c 4.23524300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuGe2
_chemical_formula_sum 'Pr4 Cu4 Ge8'
_cell_volume 316.88923075
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.10385000 0.25000000 1.0
Pr Pr1 1 0.50000000 0.39615000 0.75000000 1.0
Pr Pr2 1 0.50000000 0.60385000 0.25000000 1.0
Pr Pr3 1 0.00000000 0.89615000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.32473500 0.25000000 1.0
Cu Cu5 1 0.50000000 0.17526500 0.75000000 1.0
Cu Cu6 1 0.50000000 0.82473500 0.25000000 1.0
Cu Cu7 1 0.00000000 0.67526500 0.75000000 1.0
Ge Ge8 1 0.50000000 0.25086300 0.25000000 1.0
Ge Ge9 1 0.00000000 0.24913700 0.75000000 1.0
Ge Ge10 1 0.00000000 0.46112100 0.25000000 1.0
Ge Ge11 1 0.50000000 0.03887900 0.75000000 1.0
Ge Ge12 1 0.00000000 0.75086300 0.25000000 1.0
Ge Ge13 1 0.50000000 0.74913700 0.75000000 1.0
Ge Ge14 1 0.50000000 0.96112100 0.25000000 1.0
Ge Ge15 1 0.00000000 0.53887900 0.75000000 1.0
|
[
[
1.05881075,
0.431589091418678,
1.7641108557859826
],
[
3.17643225,
3.7243000893100424,
6.221073249004413
],
[
1.0588107500000001,
1.3495626731039414,
5.516307546977959
],
[
3.17643225,
2.8063265076247794,
2.4688765578124365
],
[
1.0588107500000004,
3.120503417909509,
3.7530677227205596
],
[
3.1764322499999995,
1.0353857628192118,
4.232116382069836
],
[
1.0588107500000001,
1.9163677749068087,
7.833110851525163
],
[
3.17643225,
2.239521405821912,
0.15207325326523305
]
] |
[
[
4.235243,
0,
2.593338391780617e-16
],
[
6.683179521075935e-16,
4.15588918072872,
-1.016736805209605
],
[
0,
0,
9.00192091
]
] |
[
59,
59,
29,
29,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.587296
| 0
| 0
| 63
| 63
|
[
"Cu",
"Ge",
"Pr"
] |
mp-570472
|
mp-570472
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32909007
_cell_length_b 4.32909007
_cell_length_c 37.12641200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000112
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd5 I10'
_cell_volume 602.56909120
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45001500 1
Cd Cd1 1 0.33333300 0.66666700 0.64998500 1
Cd Cd2 1 0.00000000 0.00000000 0.05001200 1
Cd Cd3 1 0.33333300 0.66666700 0.84997300 1
Cd Cd4 1 0.33333300 0.66666700 0.24998200 1
I I5 1 0.00000000 0.00000000 0.20338000 1
I I6 1 0.66666700 0.33333300 0.29659000 1
I I7 1 0.00000000 0.00000000 0.80337200 1
I I8 1 0.66666700 0.33333300 0.69659000 1
I I9 1 0.66666700 0.33333300 0.09660000 1
I I10 1 0.00000000 0.00000000 0.60340700 1
I I11 1 0.33333300 0.66666700 0.00347000 1
I I12 1 0.66666700 0.33333300 0.89654000 1
I I13 1 0.33333300 0.66666700 0.40349200 1
I I14 1 0.66666700 0.33333300 0.49659200 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32909007
_cell_length_b 4.32909007
_cell_length_c 37.12641200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd5 I10'
_cell_volume 602.56909706
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45001500 1.0
Cd Cd1 1 0.33333333 0.66666667 0.64998500 1.0
Cd Cd2 1 0.00000000 0.00000000 0.05001200 1.0
Cd Cd3 1 0.33333333 0.66666667 0.84997300 1.0
Cd Cd4 1 0.33333333 0.66666667 0.24998200 1.0
I I5 1 0.00000000 0.00000000 0.20338000 1.0
I I6 1 0.66666667 0.33333333 0.29659000 1.0
I I7 1 0.00000000 0.00000000 0.80337200 1.0
I I8 1 0.66666667 0.33333333 0.69659000 1.0
I I9 1 0.66666667 0.33333333 0.09660000 1.0
I I10 1 0.00000000 0.00000000 0.60340700 1.0
I I11 1 0.33333333 0.66666667 0.00347000 1.0
I I12 1 0.66666667 0.33333333 0.89654000 1.0
I I13 1 0.33333333 0.66666667 0.40349200 1.0
I I14 1 0.66666667 0.33333333 0.49659200 1.0
|
[
[
0,
0,
20.41896970382
],
[
2.1645449983568623,
1.249700665682293,
12.99480109618
],
[
0,
0,
35.269645883056
],
[
2.1645449983568623,
1.249700665682293,
5.569964213124006
],
[
2.1645449983568623,
1.249700665682293,
27.845477275416002
],
[
0,
0,
29.57564232744
],
[
-5.302828545425863e-16,
2.499401331364586,
26.11508946492
],
[
0,
0,
7.300092138736002
],
[
-5.302828545425863e-16,
2.499401331364586,
11.264524664920003
],
[
-5.302828545425863e-16,
2.499401331364586,
33.5400006008
],
[
0,
0,
14.724075114316005
],
[
2.1645449983568623,
1.249700665682293,
36.99758335036
],
[
-5.302828545425863e-16,
2.499401331364586,
3.8410985855200046
],
[
2.1645449983568623,
1.249700665682293,
22.146201769296002
],
[
-5.302828545425863e-16,
2.499401331364586,
18.689732812096004
]
] |
[
[
4.3290899967137255,
0,
1.2263313883900188e-15
],
[
-2.1645449983568636,
3.749101997046879,
2.6508031487230457e-16
],
[
0,
0,
37.126412
]
] |
[
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.838009
| 2.3081
| 0.0011
| 156
| 156
|
[
"Cd",
"I"
] |
mp-1211627
|
mp-1211627
|
K3NaBe2F8
|
# generated using pymatgen
data_K3NaBe2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67615798
_cell_length_b 5.67615798
_cell_length_c 7.36389700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999976
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NaBe2F8
_chemical_formula_sum 'K3 Na1 Be2 F8'
_cell_volume 205.46946335
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333300 0.66666700 0.67688200 1
K K1 1 0.66666700 0.33333300 0.32311800 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Na Na3 1 0.00000000 0.00000000 0.50000000 1
Be Be4 1 0.33333300 0.66666700 0.23120800 1
Be Be5 1 0.66666700 0.33333300 0.76879200 1
F F6 1 0.33333300 0.66666700 0.02455700 1
F F7 1 0.66666700 0.33333300 0.97544300 1
F F8 1 0.18356800 0.81643200 0.31044200 1
F F9 1 0.81643200 0.18356800 0.68955800 1
F F10 1 0.18356800 0.36713700 0.31044200 1
F F11 1 0.81643200 0.63286300 0.68955800 1
F F12 1 0.63286300 0.81643200 0.31044200 1
F F13 1 0.36713700 0.18356800 0.68955800 1
|
# generated using pymatgen
data_K3NaBe2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67615798
_cell_length_b 5.67615798
_cell_length_c 7.36389700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NaBe2F8
_chemical_formula_sum 'K3 Na1 Be2 F8'
_cell_volume 205.46946290
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.67688200 1.0
K K1 1 0.66666667 0.33333333 0.32311800 1.0
K K2 1 0.00000000 0.00000000 0.00000000 1.0
Na Na3 1 0.00000000 0.00000000 0.50000000 1.0
Be Be4 1 0.33333333 0.66666667 0.23120800 1.0
Be Be5 1 0.66666667 0.33333333 0.76879200 1.0
F F6 1 0.33333333 0.66666667 0.02455700 1.0
F F7 1 0.66666667 0.33333333 0.97544300 1.0
F F8 1 0.18356800 0.81643200 0.31044200 1.0
F F9 1 0.81643200 0.18356800 0.68955800 1.0
F F10 1 0.18356800 0.36713600 0.31044200 1.0
F F11 1 0.81643200 0.63286400 0.68955800 1.0
F F12 1 0.63286400 0.81643200 0.31044200 1.0
F F13 1 0.36713600 0.18356800 0.68955800 1.0
|
[
[
2.838079000295412,
1.6385656668765682,
2.379407670846001
],
[
1.418267059328022e-15,
3.277131333753137,
4.984489329154
],
[
0,
0,
0
],
[
0,
0,
3.6819485
],
[
2.838079000295412,
1.6385656668765682,
5.661305102424001
],
[
1.418267059328022e-15,
3.277131333753137,
1.7025918975760004
],
[
2.838079000295412,
1.6385656668765682,
7.183061781371
],
[
1.418267059328022e-15,
3.277131333753137,
0.18083521862900115
],
[
2.8380790002954117,
3.110967666606518,
5.077834087526002
],
[
7.303708227102594e-16,
1.8047293340231874,
2.286062912474
],
[
4.113213704733139,
0.9023695827085944,
5.077834087526001
],
[
-1.2751347044377266,
4.0133274179211105,
2.286062912474001
],
[
1.5629442958576847,
0.9023695827085951,
5.077834087526001
],
[
1.2751347044377286,
4.0133274179211105,
2.286062912474001
]
] |
[
[
5.676158000590824,
0,
1.607924697077155e-15
],
[
-2.838079000295411,
4.915697000629705,
3.475644350830853e-16
],
[
0,
0,
7.363897
]
] |
[
19,
19,
19,
11,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.312583
| 6.7354
| 0
| 164
| 164
|
[
"Be",
"F",
"K",
"Na"
] |
mp-849071
|
mp-849071
|
Cr3S4
|
# generated using pymatgen
data_Cr3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44326906
_cell_length_b 5.94757233
_cell_length_c 11.09505679
_cell_angle_alpha 88.76586814
_cell_angle_beta 89.99998768
_cell_angle_gamma 90.00001234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3S4
_chemical_formula_sum 'Cr6 S8'
_cell_volume 227.16397883
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.99780300 0.00017200 1
Cr Cr1 1 0.50000000 0.50308900 0.50386900 1
Cr Cr2 1 0.50000000 0.46839600 0.23873700 1
Cr Cr3 1 0.00000000 0.98582900 0.74173400 1
Cr Cr4 1 0.00000000 0.03154900 0.25738400 1
Cr Cr5 1 0.50000000 0.51393000 0.75722500 1
S S6 1 0.00000000 0.33186900 0.11831500 1
S S7 1 0.50000000 0.83201900 0.62535900 1
S S8 1 0.50000000 0.84316200 0.13753800 1
S S9 1 0.00000000 0.34122800 0.63612300 1
S S10 1 0.00000000 0.65902600 0.36455300 1
S S11 1 0.50000000 0.15784800 0.86465700 1
S S12 1 0.50000000 0.16600800 0.38007800 1
S S13 1 0.00000000 0.66824300 0.87425500 1
|
# generated using pymatgen
data_Cr3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94757233
_cell_length_b 3.44326906
_cell_length_c 11.09505679
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.23413186
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3S4
_chemical_formula_sum 'Cr6 S8'
_cell_volume 227.16397901
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.74735700 0.75000000 0.75184850 1.0
Cr Cr1 1 0.25264300 0.25000000 0.24815150 1.0
Cr Cr2 1 0.21795000 0.25000000 0.51328350 1.0
Cr Cr3 1 0.73538300 0.75000000 0.01028650 1.0
Cr Cr4 1 0.78205000 0.75000000 0.48671650 1.0
Cr Cr5 1 0.26461700 0.25000000 0.98971350 1.0
S S6 1 0.08142300 0.75000000 0.63370550 1.0
S S7 1 0.58157300 0.25000000 0.12666150 1.0
S S8 1 0.59271600 0.25000000 0.61448250 1.0
S S9 1 0.09078200 0.75000000 0.11589750 1.0
S S10 1 0.40728400 0.75000000 0.38551750 1.0
S S11 1 0.90921800 0.25000000 0.88410250 1.0
S S12 1 0.91857700 0.25000000 0.36629450 1.0
S S13 1 0.41842700 0.75000000 0.87333850 1.0
|
[
[
0.0000013056198665552956,
5.933128888711662,
10.965331067487758
],
[
1.7216351882892147,
2.991464126178275,
5.440156890351648
],
[
1.7216351428936105,
2.7851728637386213,
8.386255619068267
],
[
0.0000012899519518645869,
5.861929177632988,
2.7391924192826766
],
[
4.128169705839031e-8,
0.1875964326725458,
8.2353253039378
],
[
1.721635202474605,
3.0559268009572875,
2.627768963110504
],
[
3.4432694942487245,
1.9733570165331742,
9.739833863689649
],
[
1.7216356186923532,
4.947345282442514,
4.050082900735929
],
[
1.7216356332729088,
5.0136037074090805,
9.46105719409726
],
[
4.46495005351688e-7,
2.029007433769294,
3.993525080262226
],
[
8.623319815399135e-7,
3.9186955731863824,
6.965900108430304
],
[
1.7216347365432205,
0.9385946212081527,
1.4814185010214895
],
[
1.7216347472205367,
0.9871155534281272,
6.856804739007401
],
[
3.4432699343922972,
3.9735016310627924,
1.309547526147902
]
] |
[
[
3.4432690599999205,
0,
7.403874268090237e-7
],
[
0.0000013084946292557704,
5.946192674016476,
-0.12809880582074898
],
[
0,
0,
11.09505679
]
] |
[
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.925244
| 0
| 0.021372
| 11
| 11
|
[
"Cr",
"S"
] |
mp-864780
|
mp-864780
|
PaAlAu2
|
# generated using pymatgen
data_PaAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89374037
_cell_length_b 4.89374037
_cell_length_c 4.89374037
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaAlAu2
_chemical_formula_sum 'Pa1 Al1 Au2'
_cell_volume 82.87199162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PaAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92079400
_cell_length_b 6.92079400
_cell_length_c 6.92079400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaAlAu2
_chemical_formula_sum 'Pa4 Al4 Au8'
_cell_volume 331.48796678
_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
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.825402319963638,
1.9978611400264938,
4.89374037
],
[
4.238103479945457,
2.996791710039739,
7.340610555
],
[
1.4127011599818198,
0.9989305700132478,
2.446870185000001
]
] |
[
[
4.238103479945457,
0,
2.446870185
],
[
1.4127011599818193,
3.995722280052984,
2.446870185
],
[
0,
0,
4.893740369999999
]
] |
[
91,
13,
79,
79
] |
[
1,
1,
1
] | -0.424639
| 0
| 0
| 225
| 225
|
[
"Pa",
"Al",
"Au"
] |
mp-2285
|
mp-2285
|
Te2Ir
|
# generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98783799
_cell_length_b 3.98783799
_cell_length_c 5.54334100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999980
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Ir
_chemical_formula_sum 'Te2 Ir1'
_cell_volume 76.34440943
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.24652900 1
Te Te1 1 0.33333300 0.66666700 0.75347100 1
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98783799
_cell_length_b 3.98783799
_cell_length_c 5.54334100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Ir
_chemical_formula_sum 'Te2 Ir1'
_cell_volume 76.34440936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.24652900 1.0
Te Te1 1 0.33333333 0.66666667 0.75347100 1.0
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
3.705244258798431e-16,
2.302379334691086,
4.176746686611001
],
[
1.993919001027615,
1.151189667345543,
1.3665943133890002
],
[
0,
0,
0
]
] |
[
[
3.98783800205523,
0,
1.1296625659081355e-15
],
[
-1.993919001027615,
3.453569002036629,
2.4418465149858576e-16
],
[
0,
0,
5.543341
]
] |
[
52,
52,
77
] |
[
1,
1,
1
] | -0.554058
| 0
| 0.026663
| 164
| 164
|
[
"Te",
"Ir"
] |
mp-1565
|
mp-1565
|
ZrO2
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64157588
_cell_length_b 3.64157588
_cell_length_c 3.64157588
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr1 O2'
_cell_volume 34.14704243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.25000000 0.25000000 0.25000000 1
O O2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14996600
_cell_length_b 5.14996600
_cell_length_c 5.14996600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 136.58816956
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.75000000 0.25000000 0.75000000 1.0
O O5 1 0.75000000 0.25000000 0.25000000 1.0
O O6 1 0.75000000 0.75000000 0.25000000 1.0
O O7 1 0.75000000 0.75000000 0.75000000 1.0
O O8 1 0.25000000 0.25000000 0.25000000 1.0
O O9 1 0.25000000 0.25000000 0.75000000 1.0
O O10 1 0.25000000 0.75000000 0.75000000 1.0
O O11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1536972218886725,
2.2300006914066564,
5.462363820000001
],
[
1.0512324072962242,
0.7433335638022188,
1.8207879399999995
]
] |
[
[
3.1536972218886725,
0,
1.8207879400000007
],
[
1.0512324072962242,
2.9733342552088753,
1.8207879400000004
],
[
0,
0,
3.64157588
]
] |
[
40,
8,
8
] |
[
1,
1,
1
] | -3.744711
| 3.2962
| 0.068906
| 225
| 225
|
[
"Zr",
"O"
] |
mp-1219536
|
mp-1219536
|
ReGeAs
|
# generated using pymatgen
data_ReGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87237646
_cell_length_b 4.87237646
_cell_length_c 7.80522550
_cell_angle_alpha 61.02827492
_cell_angle_beta 61.02827492
_cell_angle_gamma 38.80119485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReGeAs
_chemical_formula_sum 'Re2 Ge2 As2'
_cell_volume 99.63062514
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.16054900 0.16054900 0.78922000 1
Re Re1 1 0.83945100 0.83945100 0.21078000 1
Ge Ge2 1 0.39665800 0.39665800 0.89587200 1
Ge Ge3 1 0.60334200 0.60334200 0.10412800 1
As As4 1 0.85889500 0.85889500 0.52753300 1
As As5 1 0.14110500 0.14110500 0.47246700 1
|
# generated using pymatgen
data_ReGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19143800
_cell_length_b 3.23692400
_cell_length_c 7.80522550
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.89971532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReGeAs
_chemical_formula_sum 'Re4 Ge4 As4'
_cell_volume 199.26125018
_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
Re Re0 1 0.33945100 0.50000000 0.78922000 1.0
Re Re1 1 0.66054900 0.50000000 0.21078000 1.0
Re Re2 1 0.83945100 0.00000000 0.78922000 1.0
Re Re3 1 0.16054900 0.00000000 0.21078000 1.0
Ge Ge4 1 0.10334200 0.50000000 0.89587200 1.0
Ge Ge5 1 0.89665800 0.50000000 0.10412800 1.0
Ge Ge6 1 0.60334200 0.00000000 0.89587200 1.0
Ge Ge7 1 0.39665800 0.00000000 0.10412800 1.0
As As8 1 0.14110500 0.00000000 0.52753300 1.0
As As9 1 0.85889500 0.00000000 0.47246700 1.0
As As10 1 0.64110500 0.50000000 0.52753300 1.0
As As11 1 0.35889500 0.50000000 0.47246700 1.0
|
[
[
1.8215601509890027,
4.073090343659499,
6.263576680785282
],
[
2.8049886546964222,
0.5050514459456629,
2.1783947884921706
],
[
1.7081460734405987,
1.4229414059107597,
6.734701052496303
],
[
2.918402732244827,
3.1552003836944014,
1.707270416781149
],
[
3.8195262334427236,
3.4550183113538546,
4.879172362086963
],
[
0.8070225722427021,
1.1231234782513073,
3.562799107190488
]
] |
[
[
3.147021247907882,
0,
0.7575844793604241
],
[
1.4795275577775435,
4.578141789605161,
0.7691997971982216
],
[
0,
0,
6.915187192718807
]
] |
[
75,
75,
32,
32,
33,
33
] |
[
1,
1,
1
] | -0.035778
| 0
| 0.006184
| 12
| 12
|
[
"As",
"Ge",
"Re"
] |
mp-1207387
|
mp-1207387
|
Zr2Ag3F14
|
# generated using pymatgen
data_Zr2Ag3F14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86446647
_cell_length_b 5.86446647
_cell_length_c 9.34201368
_cell_angle_alpha 89.11659592
_cell_angle_beta 89.11659592
_cell_angle_gamma 71.34736516
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ag3F14
_chemical_formula_sum 'Zr2 Ag3 F14'
_cell_volume 304.35962554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90892600 0.90892600 0.21438300 1
Zr Zr1 1 0.09107400 0.09107400 0.78561700 1
Ag Ag2 1 0.68822100 0.68822100 0.60249900 1
Ag Ag3 1 0.31177900 0.31177900 0.39750100 1
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.64180200 0.23276500 0.15982500 1
F F6 1 0.35819800 0.76723500 0.84017500 1
F F7 1 0.76723500 0.35819800 0.84017500 1
F F8 1 0.23276500 0.64180200 0.15982500 1
F F9 1 0.72523100 0.72523100 0.12016300 1
F F10 1 0.27476900 0.27476900 0.87983700 1
F F11 1 0.89049400 0.89049400 0.70429600 1
F F12 1 0.10950600 0.10950600 0.29570400 1
F F13 1 0.50000000 0.50000000 0.50000000 1
F F14 1 0.64814300 0.00652800 0.38368600 1
F F15 1 0.35185700 0.99347200 0.61631400 1
F F16 1 0.99347200 0.35185700 0.61631400 1
F F17 1 0.00652800 0.64814300 0.38368600 1
F F18 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2Ag3F14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52801599
_cell_length_b 6.83994000
_cell_length_c 9.34201368
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.08748755
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ag3F14
_chemical_formula_sum 'Zr4 Ag6 F28'
_cell_volume 608.71925045
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09107400 0.00000000 0.21438300 1.0
Zr Zr1 1 0.90892600 0.00000000 0.78561700 1.0
Zr Zr2 1 0.59107400 0.50000000 0.21438300 1.0
Zr Zr3 1 0.40892600 0.50000000 0.78561700 1.0
Ag Ag4 1 0.31177900 0.00000000 0.60249900 1.0
Ag Ag5 1 0.68822100 0.00000000 0.39750100 1.0
Ag Ag6 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag7 1 0.81177900 0.50000000 0.60249900 1.0
Ag Ag8 1 0.18822100 0.50000000 0.39750100 1.0
Ag Ag9 1 0.00000000 0.50000000 0.00000000 1.0
F F10 1 0.56271650 0.79548150 0.15982500 1.0
F F11 1 0.43728350 0.20451850 0.84017500 1.0
F F12 1 0.43728350 0.79548150 0.84017500 1.0
F F13 1 0.56271650 0.20451850 0.15982500 1.0
F F14 1 0.27476900 0.00000000 0.12016300 1.0
F F15 1 0.72523100 0.00000000 0.87983700 1.0
F F16 1 0.10950600 0.00000000 0.70429600 1.0
F F17 1 0.89049400 0.00000000 0.29570400 1.0
F F18 1 0.50000000 0.00000000 0.50000000 1.0
F F19 1 0.67266450 0.67919250 0.38368600 1.0
F F20 1 0.32733550 0.32080750 0.61631400 1.0
F F21 1 0.32733550 0.67919250 0.61631400 1.0
F F22 1 0.67266450 0.32080750 0.38368600 1.0
F F23 1 0.00000000 0.00000000 0.00000000 1.0
F F24 1 0.06271650 0.29548150 0.15982500 1.0
F F25 1 0.93728350 0.70451850 0.84017500 1.0
F F26 1 0.93728350 0.29548150 0.84017500 1.0
F F27 1 0.06271650 0.70451850 0.15982500 1.0
F F28 1 0.77476900 0.50000000 0.12016300 1.0
F F29 1 0.22523100 0.50000000 0.87983700 1.0
F F30 1 0.60950600 0.50000000 0.70429600 1.0
F F31 1 0.39049400 0.50000000 0.29570400 1.0
F F32 1 0.00000000 0.50000000 0.50000000 1.0
F F33 1 0.17266450 0.17919250 0.38368600 1.0
F F34 1 0.82733550 0.82080750 0.61631400 1.0
F F35 1 0.82733550 0.17919250 0.61631400 1.0
F F36 1 0.17266450 0.82080750 0.38368600 1.0
F F37 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.7047515221221482,
0.5060157896934322,
7.355713960181888
],
[
7.0334780727364095,
5.050079140730533,
2.167132876825908
],
[
2.412617484855407,
1.7322737213126536,
3.7698397606724137
],
[
5.325612110003152,
3.8238212091113115,
5.753007076335383
],
[
3.8691147974292788,
2.7780474652119826,
9.4324302585039
],
[
5.170317016987128,
1.9901820918880042,
7.950684144789379
],
[
2.5679125778714305,
3.5659128385359615,
1.5721626922184186
],
[
4.199687664215235,
1.2932644364801342,
1.5721626922184186
],
[
3.538541930643324,
4.262830493943831,
7.950684144789379
],
[
2.1262256075496913,
1.5266426479376627,
8.269136635888035
],
[
5.612003987308866,
4.029452282486303,
1.253710201119761
],
[
0.8473825700145817,
0.6084257314510066,
2.7822731289220157
],
[
6.890847024843977,
4.947669198972958,
6.7405737080857815
],
[
3.8691147974292788,
2.7780474652119826,
4.761423418503898
],
[
6.485032667472525,
1.9549508939341855,
5.879253864317591
],
[
1.2531969273860335,
3.60114403648978,
3.643592972690205
],
[
3.8127975797096134,
0.03627018770580691,
3.643592972690205
],
[
3.9254320151489446,
5.519824742718158,
5.879253864317591
],
[
0,
0,
0
]
] |
[
[
5.863769420780962,
0,
0.09041657850389791
],
[
1.8744601740775961,
5.556094930423965,
0.09041657850389792
],
[
0,
0,
9.34201368
]
] |
[
40,
40,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.781468
| 0.2056
| 0.006946
| 12
| 12
|
[
"Ag",
"F",
"Zr"
] |
mp-1095442
|
mp-1095442
|
HfVP
|
# generated using pymatgen
data_HfVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46899800
_cell_length_b 6.59589400
_cell_length_c 7.85111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfVP
_chemical_formula_sum 'Hf4 V4 P4'
_cell_volume 179.64246288
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.03936000 0.83019100 1
Hf Hf1 1 0.25000000 0.53936000 0.66980900 1
Hf Hf2 1 0.75000000 0.96064000 0.16980900 1
Hf Hf3 1 0.75000000 0.46064000 0.33019100 1
V V4 1 0.25000000 0.13053400 0.44051100 1
V V5 1 0.25000000 0.63053400 0.05948900 1
V V6 1 0.75000000 0.86946600 0.55948900 1
V V7 1 0.75000000 0.36946600 0.94051100 1
P P8 1 0.25000000 0.76058800 0.36349300 1
P P9 1 0.25000000 0.26058800 0.13650700 1
P P10 1 0.75000000 0.23941200 0.63650700 1
P P11 1 0.75000000 0.73941200 0.86349300 1
|
# generated using pymatgen
data_HfVP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46899800
_cell_length_b 6.59589400
_cell_length_c 7.85111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfVP
_chemical_formula_sum 'Hf4 V4 P4'
_cell_volume 179.64246288
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.53936000 0.33019100 1.0
Hf Hf1 1 0.25000000 0.03936000 0.16980900 1.0
Hf Hf2 1 0.75000000 0.46064000 0.66980900 1.0
Hf Hf3 1 0.75000000 0.96064000 0.83019100 1.0
V V4 1 0.25000000 0.63053400 0.94051100 1.0
V V5 1 0.25000000 0.13053400 0.55948900 1.0
V V6 1 0.75000000 0.36946600 0.05948900 1.0
V V7 1 0.75000000 0.86946600 0.44051100 1.0
P P8 1 0.25000000 0.26058800 0.86349300 1.0
P P9 1 0.25000000 0.76058800 0.63650700 1.0
P P10 1 0.75000000 0.73941200 0.13650700 1.0
P P11 1 0.75000000 0.23941200 0.36349300 1.0
|
[
[
0.8672495,
0.25961438784,
6.517924182774
],
[
0.8672494999999998,
3.55756138784,
5.258746817226
],
[
2.6017485,
6.33627961216,
1.3331898172260004
],
[
2.6017485000000002,
3.03833261216,
2.5923671827740002
],
[
0.8672495,
0.8609884273960001,
3.458502079254
],
[
0.8672494999999998,
4.158935427396001,
0.4670549207460003
],
[
2.6017485,
5.734905572604,
4.392611920746001
],
[
2.6017485000000002,
2.4369585726040004,
7.384059079254
],
[
0.8672494999999997,
5.016757825672,
2.8538249812020005
],
[
0.8672494999999999,
1.718810825672,
1.0717320187980002
],
[
2.6017485000000002,
1.5791361743280001,
4.997289018798001
],
[
2.6017485,
4.877083174328,
6.779381981202
]
] |
[
[
3.468998,
0,
2.124148648474285e-16
],
[
-4.0388202373076165e-16,
6.595894,
4.0388202373076165e-16
],
[
0,
0,
7.851114
]
] |
[
72,
72,
72,
72,
23,
23,
23,
23,
15,
15,
15,
15
] |
[
1,
1,
1
] | -1.073929
| 0
| 0
| 62
| 62
|
[
"Hf",
"P",
"V"
] |
mp-1025210
|
mp-1025210
|
Nd2Re2Si2C
|
# generated using pymatgen
data_Nd2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94181059
_cell_length_b 5.94181059
_cell_length_c 7.18258260
_cell_angle_alpha 54.70946063
_cell_angle_beta 54.70946063
_cell_angle_gamma 40.07929352
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Re2Si2C
_chemical_formula_sum 'Nd2 Re2 Si2 C1'
_cell_volume 128.74697488
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42839300 0.42839300 0.30339100 1
Nd Nd1 1 0.57160700 0.57160700 0.69660900 1
Re Re2 1 0.79598000 0.79598000 0.08728900 1
Re Re3 1 0.20402000 0.20402000 0.91271100 1
Si Si4 1 0.85062900 0.85062900 0.69780000 1
Si Si5 1 0.14937100 0.14937100 0.30220000 1
C C6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16413600
_cell_length_b 4.07216400
_cell_length_c 7.18258260
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.94863964
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Re2Si2C
_chemical_formula_sum 'Nd4 Re4 Si4 C2'
_cell_volume 257.49395001
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07160700 0.50000000 0.30339100 1.0
Nd Nd1 1 0.92839300 0.50000000 0.69660900 1.0
Nd Nd2 1 0.57160700 0.00000000 0.30339100 1.0
Nd Nd3 1 0.42839300 0.00000000 0.69660900 1.0
Re Re4 1 0.70402000 0.50000000 0.08728900 1.0
Re Re5 1 0.29598000 0.50000000 0.91271100 1.0
Re Re6 1 0.20402000 0.00000000 0.08728900 1.0
Re Re7 1 0.79598000 0.00000000 0.91271100 1.0
Si Si8 1 0.14937100 0.00000000 0.69780000 1.0
Si Si9 1 0.85062900 0.00000000 0.30220000 1.0
Si Si10 1 0.64937100 0.50000000 0.69780000 1.0
Si Si11 1 0.35062900 0.50000000 0.30220000 1.0
C C12 1 0.00000000 0.00000000 0.00000000 1.0
C C13 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.944635559901521,
4.591804168563082,
3.8981836001075383
],
[
2.4433365765501196,
0.8757814638417001,
5.321881154276348
],
[
3.5535575074190824,
1.7537335591794674,
2.1688350154271596
],
[
1.8344146290325591,
3.7138520732253166,
7.051229738956727
],
[
4.196909391362006,
3.285701845108598,
6.472203919227652
],
[
1.191062745089636,
2.1818837872961887,
2.7478608351562355
],
[
0,
0,
0
]
] |
[
[
3.8410115053586416,
0,
1.3524608207966453
],
[
1.5469606310930004,
5.467585632404785,
1.7371048458873342
],
[
0,
0,
6.130499087699906
]
] |
[
60,
60,
75,
75,
14,
14,
6
] |
[
1,
1,
1
] | -0.543471
| 0
| 0
| 12
| 12
|
[
"C",
"Nd",
"Re",
"Si"
] |
mp-1077485
|
mp-1077485
|
HoSnGe
|
# generated using pymatgen
data_HoSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39192221
_cell_length_b 8.39192221
_cell_length_c 4.09493700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.59006051
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnGe
_chemical_formula_sum 'Ho2 Sn2 Ge2'
_cell_volume 141.61203268
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90611300 0.09388700 0.75000000 1
Ho Ho1 1 0.09388700 0.90611300 0.25000000 1
Sn Sn2 1 0.25600600 0.74399400 0.75000000 1
Sn Sn3 1 0.74399400 0.25600600 0.25000000 1
Ge Ge4 1 0.55489300 0.44510700 0.75000000 1
Ge Ge5 1 0.44510700 0.55489300 0.25000000 1
|
# generated using pymatgen
data_HoSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26044200
_cell_length_b 16.23410199
_cell_length_c 4.09493700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnGe
_chemical_formula_sum 'Ho4 Sn4 Ge4'
_cell_volume 283.22406513
_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 0.00000000 0.09388700 0.25000000 1.0
Ho Ho1 1 0.50000000 0.40611300 0.75000000 1.0
Ho Ho2 1 0.50000000 0.59388700 0.25000000 1.0
Ho Ho3 1 0.00000000 0.90611300 0.75000000 1.0
Sn Sn4 1 0.50000000 0.24399400 0.25000000 1.0
Sn Sn5 1 0.00000000 0.25600600 0.75000000 1.0
Sn Sn6 1 0.00000000 0.74399400 0.25000000 1.0
Sn Sn7 1 0.50000000 0.75600600 0.75000000 1.0
Ge Ge8 1 0.00000000 0.44510700 0.25000000 1.0
Ge Ge9 1 0.50000000 0.05489300 0.75000000 1.0
Ge Ge10 1 0.50000000 0.94510700 0.25000000 1.0
Ge Ge11 1 0.00000000 0.55489300 0.75000000 1.0
|
[
[
1.0237342500000004,
0.3868984094833762,
1.4742480339686417
],
[
3.0712027500000003,
3.733995958036889,
5.836195727557129
],
[
1.0237342500000008,
3.0659206840688715,
3.2905438586193436
],
[
3.07120275,
1.0549736834513936,
4.019899902906427
],
[
1.0237342500000006,
1.8342389292438426,
6.989233010487921
],
[
3.0712027500000003,
2.2866554382764224,
0.3212107510378488
]
] |
[
[
4.094937,
0,
2.5074257448800323e-16
],
[
6.626903569334214e-16,
4.120894367520265,
-1.0814784484742301
],
[
0,
0,
8.39192221
]
] |
[
67,
67,
50,
50,
32,
32
] |
[
1,
1,
1
] | -0.614618
| 0
| 0
| 63
| 63
|
[
"Ge",
"Ho",
"Sn"
] |
mp-1640048
|
mp-1640048
|
CaFe4(CuO4)3
|
# generated using pymatgen
data_CaFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42423057
_cell_length_b 6.44647418
_cell_length_c 6.44639501
_cell_angle_alpha 109.54899832
_cell_angle_beta 109.39821706
_cell_angle_gamma 109.39686894
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe4(CuO4)3
_chemical_formula_sum 'Ca1 Fe4 Cu3 O12'
_cell_volume 205.68849060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999700 0.99999900 0.99999800 1
Fe Fe1 1 0.00000100 0.00000100 0.50000100 1
Fe Fe2 1 0.00000000 0.49999900 0.00000100 1
Fe Fe3 1 0.49999900 0.49999800 0.49999800 1
Fe Fe4 1 0.49999700 0.99999600 0.99999500 1
Cu Cu5 1 0.50000100 0.50000100 0.00000000 1
Cu Cu6 1 0.99999700 0.50000000 0.50000100 1
Cu Cu7 1 0.50000100 0.00000200 0.49999900 1
O O8 1 0.83326700 0.31374800 0.14383900 1
O O9 1 0.16673000 0.68625400 0.85616200 1
O O10 1 0.83033400 0.68676800 0.51866300 1
O O11 1 0.31163000 0.48131300 0.16811300 1
O O12 1 0.48054700 0.16991900 0.31380200 1
O O13 1 0.14360300 0.83195200 0.31327800 1
O O14 1 0.68936100 0.85618200 0.16991400 1
O O15 1 0.51945600 0.83008100 0.68619900 1
O O16 1 0.16966400 0.31323400 0.48133600 1
O O17 1 0.68837100 0.51868900 0.83188600 1
O O18 1 0.85640100 0.16804800 0.68672700 1
O O19 1 0.31063800 0.14381700 0.83008600 1
|
# generated using pymatgen
data_CaFe4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43729110
_cell_length_b 7.43729110
_cell_length_c 7.43729110
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe4(CuO4)3
_chemical_formula_sum 'Ca2 Fe8 Cu6 O24'
_cell_volume 411.38110608
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe3 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe4 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe6 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.33168100 0.50000000 0.81216000 1.0
O O17 1 0.16831900 0.00000000 0.68784000 1.0
O O18 1 0.33168100 0.50000000 0.18784000 1.0
O O19 1 0.50000000 0.81216000 0.66831900 1.0
O O20 1 0.81216000 0.66831900 0.50000000 1.0
O O21 1 0.31216000 0.83168100 0.00000000 1.0
O O22 1 0.50000000 0.18784000 0.66831900 1.0
O O23 1 0.68784000 0.83168100 0.00000000 1.0
O O24 1 0.16831900 0.00000000 0.31216000 1.0
O O25 1 0.00000000 0.68784000 0.83168100 1.0
O O26 1 0.18784000 0.66831900 0.50000000 1.0
O O27 1 0.00000000 0.31216000 0.83168100 1.0
O O28 1 0.83168100 0.00000000 0.31216000 1.0
O O29 1 0.66831900 0.50000000 0.18784000 1.0
O O30 1 0.83168100 0.00000000 0.68784000 1.0
O O31 1 0.00000000 0.31216000 0.16831900 1.0
O O32 1 0.31216000 0.16831900 0.00000000 1.0
O O33 1 0.81216000 0.33168100 0.50000000 1.0
O O34 1 0.00000000 0.68784000 0.16831900 1.0
O O35 1 0.18784000 0.33168100 0.50000000 1.0
O O36 1 0.66831900 0.50000000 0.81216000 1.0
O O37 1 0.50000000 0.18784000 0.33168100 1.0
O O38 1 0.68784000 0.16831900 0.00000000 1.0
O O39 1 0.50000000 0.81216000 0.33168100 1.0
|
[
[
3.030196380331917,
5.265656685402278,
2.15562633053651
],
[
0.000003030211529635913,
0.000005265661951064229,
3.2231996606306654
],
[
-1.5146643223514267,
2.6328257098701635,
-1.0785280006238305
],
[
1.5151057639411305,
2.632820444208212,
1.077808887637489
],
[
0.0004323518319411703,
5.265640888416424,
3.2224590308890995
],
[
1.5151087950294861,
2.632836241194066,
-2.145386463174389
],
[
4.544860702683343,
2.6328309755321144,
0.010982611740380344
],
[
3.029773117380913,
0.000010531323902128458,
2.1563390424494413
],
[
4.098772206426381,
1.6520909058224997,
-1.5274688054292167
],
[
-1.0685849140985744,
3.6135815765656316,
3.6831080039311312
],
[
2.950997126273048,
3.6162881268084788,
0.09042142578594466
],
[
0.4302782185081246,
2.534431550652577,
-0.6194267416444563
],
[
2.397155240171067,
0.8947360130628826,
0.631025049829571
],
[
-1.6500920474412857,
4.3807779915117875,
-0.0814720820467345
],
[
1.5835530057300784,
4.508364980586074,
-2.2223979474428597
],
[
0.633074468103545,
4.370925938001346,
1.5246056606719411
],
[
0.0791962256009922,
1.6493843555796528,
2.0652027462348133
],
[
2.5999333120046146,
2.7312409317355537,
2.7750445125918053
],
[
4.680327815262131,
0.8848839595524416,
2.2371264444371493
],
[
1.4466554936943046,
0.7572917048162042,
4.378032903387116
]
] |
[
[
6.059546233008173,
0,
-2.133691136635991
],
[
-3.02933470337226,
5.265661951064229,
-2.157073208184097
],
[
0,
0,
6.44639501
]
] |
[
20,
26,
26,
26,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.519058
| 0
| 0.037216
| 204
| 204
|
[
"Ca",
"Cu",
"Fe",
"O"
] |
mp-1021505
|
mp-1021505
|
Ce(P3Os)4
|
# generated using pymatgen
data_Ce(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02829845
_cell_length_b 7.02829845
_cell_length_c 7.02829845
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(P3Os)4
_chemical_formula_sum 'Ce1 P12 Os4'
_cell_volume 267.25675684
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 0.85684200 0.64488800 0.50173000 1
P P2 1 0.14315800 0.35511200 0.49827000 1
P P3 1 0.14315800 0.64488800 0.78804600 1
P P4 1 0.85684200 0.35511200 0.21195400 1
P P5 1 0.64488800 0.50173000 0.85684200 1
P P6 1 0.35511200 0.49827000 0.14315800 1
P P7 1 0.64488800 0.78804600 0.14315800 1
P P8 1 0.35511200 0.21195400 0.85684200 1
P P9 1 0.50173000 0.85684200 0.64488800 1
P P10 1 0.49827000 0.14315800 0.35511200 1
P P11 1 0.78804600 0.14315800 0.64488800 1
P P12 1 0.21195400 0.85684200 0.35511200 1
Os Os13 1 0.50000000 0.50000000 0.50000000 1
Os Os14 1 0.50000000 0.00000000 0.00000000 1
Os Os15 1 0.00000000 0.50000000 0.00000000 1
Os Os16 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ce(P3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11558000
_cell_length_b 8.11558000
_cell_length_c 8.11558000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(P3Os)4
_chemical_formula_sum 'Ce2 P24 Os8'
_cell_volume 534.51351458
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.35684200 0.50000000 0.14488800 1.0
P P3 1 0.14315800 0.00000000 0.35511200 1.0
P P4 1 0.14315800 0.00000000 0.64488800 1.0
P P5 1 0.35684200 0.50000000 0.85511200 1.0
P P6 1 0.50000000 0.14488800 0.35684200 1.0
P P7 1 0.00000000 0.35511200 0.14315800 1.0
P P8 1 0.00000000 0.64488800 0.14315800 1.0
P P9 1 0.50000000 0.85511200 0.35684200 1.0
P P10 1 0.14488800 0.35684200 0.50000000 1.0
P P11 1 0.35511200 0.14315800 0.00000000 1.0
P P12 1 0.64488800 0.14315800 0.00000000 1.0
P P13 1 0.85511200 0.35684200 0.50000000 1.0
P P14 1 0.85684200 0.00000000 0.64488800 1.0
P P15 1 0.64315800 0.50000000 0.85511200 1.0
P P16 1 0.64315800 0.50000000 0.14488800 1.0
P P17 1 0.85684200 0.00000000 0.35511200 1.0
P P18 1 0.00000000 0.64488800 0.85684200 1.0
P P19 1 0.50000000 0.85511200 0.64315800 1.0
P P20 1 0.50000000 0.14488800 0.64315800 1.0
P P21 1 0.00000000 0.35511200 0.85684200 1.0
P P22 1 0.64488800 0.85684200 0.00000000 1.0
P P23 1 0.85511200 0.64315800 0.50000000 1.0
P P24 1 0.14488800 0.64315800 0.50000000 1.0
P P25 1 0.35511200 0.85684200 0.00000000 1.0
Os Os26 1 0.25000000 0.25000000 0.25000000 1.0
Os Os27 1 0.25000000 0.25000000 0.75000000 1.0
Os Os28 1 0.75000000 0.25000000 0.25000000 1.0
Os Os29 1 0.25000000 0.75000000 0.25000000 1.0
Os Os30 1 0.75000000 0.75000000 0.75000000 1.0
Os Os31 1 0.75000000 0.75000000 0.25000000 1.0
Os Os32 1 0.25000000 0.75000000 0.75000000 1.0
Os Os33 1 0.75000000 0.25000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.827401060490837,
0.821523872424136,
0.9931173126709911
],
[
0.48577060295043195,
4.917057781581481,
1.3496488368096526
],
[
-1.4343846609402833,
4.917057781581481,
-0.008105970654153923
],
[
4.747556324381552,
0.8215238724241363,
2.3508721201347975
],
[
-1.1880105897034636,
3.700742445688374,
3.6924149870720253
],
[
4.501182253144734,
2.037839208317243,
-1.3496488375913815
],
[
3.5411046211993757,
3.7007424456883746,
0.008105970323914474
],
[
-0.22793295775810568,
2.037839208317243,
2.334660179156729
],
[
1.6508540447428812,
1.2163153358931065,
4.693638270620221
],
[
1.662317618698388,
4.522266318112511,
-2.350872121139577
],
[
0.7022399867530306,
2.859363080741379,
-0.9931173132242795
],
[
2.6109316766882387,
2.8792185732642386,
3.335883462704924
],
[
-4.440892098500626e-16,
5.738581654005618,
3.514149224999999
],
[
3.274566812831521e-17,
5.671716091345751e-17,
3.514149225
],
[
-1.656585831720635,
2.869290827002809,
-1.1713830747403227
],
[
1.6565858317206346,
2.869290827002809,
1.1713830747403224
]
] |
[
[
6.626343326882539,
0,
-2.34276615103871
],
[
-3.31317166344127,
5.738581654005618,
-2.3427661494806453
],
[
0,
0,
7.02829845
]
] |
[
58,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.6262
| 0.2606
| 0
| 204
| 204
|
[
"Ce",
"Os",
"P"
] |
mp-1185372
|
mp-1185372
|
LiLu2Pt
|
# generated using pymatgen
data_LiLu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86153024
_cell_length_b 4.86153024
_cell_length_c 4.86153024
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLu2Pt
_chemical_formula_sum 'Li1 Lu2 Pt1'
_cell_volume 81.24637198
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1
Lu Lu2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiLu2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87524200
_cell_length_b 6.87524200
_cell_length_c 6.87524200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLu2Pt
_chemical_formula_sum 'Li4 Lu8 Pt4'
_cell_volume 324.98548783
_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
Lu Lu4 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu5 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu6 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu7 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu8 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu9 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu10 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu11 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.806805792737505,
1.9847114095183722,
4.861530239999999
],
[
4.210208689106257,
2.9770671142775593,
7.292295359999999
],
[
1.4034028963687522,
0.9923557047591861,
2.4307651199999993
],
[
0,
0,
0
]
] |
[
[
4.210208689106258,
0,
2.4307651200000002
],
[
1.4034028963687515,
3.969422819036746,
2.43076512
],
[
0,
0,
4.861530239999999
]
] |
[
3,
71,
71,
78
] |
[
1,
1,
1
] | -0.743425
| 0
| 0.019263
| 225
| 225
|
[
"Li",
"Lu",
"Pt"
] |
mp-1228074
|
mp-1228074
|
Ba3Mn2IrO9
|
# generated using pymatgen
data_Ba3Mn2IrO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84164528
_cell_length_b 5.84164528
_cell_length_c 8.08217901
_cell_angle_alpha 89.99999863
_cell_angle_beta 111.18561944
_cell_angle_gamma 60.00000820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Mn2IrO9
_chemical_formula_sum 'Ba3 Mn2 Ir1 O9'
_cell_volume 217.06178517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.55952800 0.22023600 0.33929100 1
Ba Ba2 1 0.44047200 0.77976400 0.66070900 1
Mn Mn3 1 0.24412700 0.37793600 0.86619100 1
Mn Mn4 1 0.75587300 0.62206400 0.13380900 1
Ir Ir5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.58254200 0.70872900 0.33297700 1
O O7 1 0.04170600 0.70872900 0.33297700 1
O O8 1 0.04170600 0.24956500 0.33297700 1
O O9 1 0.41745800 0.29127100 0.66702300 1
O O10 1 0.95829400 0.29127100 0.66702300 1
O O11 1 0.95829400 0.75043500 0.66702300 1
O O12 1 0.50000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.00000000 0.00000000 1
O O14 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ba3Mn2IrO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84164564
_cell_length_b 5.84164564
_cell_length_c 22.03452001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Mn2IrO9
_chemical_formula_sum 'Ba9 Mn6 Ir3 O27'
_cell_volume 651.18538367
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.77976367 1.0
Ba Ba2 1 0.33333333 0.66666667 0.88690300 1.0
Ba Ba3 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba4 1 0.66666667 0.33333333 0.11309700 1.0
Ba Ba5 1 0.00000000 0.00000000 0.22023633 1.0
Ba Ba6 1 0.33333333 0.66666667 0.66666667 1.0
Ba Ba7 1 0.33333333 0.66666667 0.44643033 1.0
Ba Ba8 1 0.66666667 0.33333333 0.55356967 1.0
Mn Mn9 1 0.66666667 0.33333333 0.95539700 1.0
Mn Mn10 1 0.66666667 0.33333333 0.71126967 1.0
Mn Mn11 1 0.33333333 0.66666667 0.28873033 1.0
Mn Mn12 1 0.33333333 0.66666667 0.04460300 1.0
Mn Mn13 1 0.00000000 0.00000000 0.62206367 1.0
Mn Mn14 1 0.00000000 0.00000000 0.37793633 1.0
Ir Ir15 1 0.66666667 0.33333333 0.83333333 1.0
Ir Ir16 1 0.33333333 0.66666667 0.16666667 1.0
Ir Ir17 1 1.00000000 1.00000000 0.50000000 1.0
O O18 1 0.51361200 0.48638800 0.77765900 1.0
O O19 1 0.97277600 0.48638800 0.77765900 1.0
O O20 1 0.51361200 0.02722400 0.77765900 1.0
O O21 1 0.81972133 0.18027867 0.88900767 1.0
O O22 1 0.36055733 0.18027867 0.88900767 1.0
O O23 1 0.81972133 0.63944267 0.88900767 1.0
O O24 1 0.00000000 0.50000000 0.00000000 1.0
O O25 1 0.50000000 0.00000000 0.00000000 1.0
O O26 1 0.50000000 0.50000000 0.00000000 1.0
O O27 1 0.18027867 0.81972133 0.11099233 1.0
O O28 1 0.63944267 0.81972133 0.11099233 1.0
O O29 1 0.18027867 0.36055733 0.11099233 1.0
O O30 1 0.48638800 0.51361200 0.22234100 1.0
O O31 1 0.02722400 0.51361200 0.22234100 1.0
O O32 1 0.48638800 0.97277600 0.22234100 1.0
O O33 1 0.66666667 0.83333333 0.33333333 1.0
O O34 1 0.16666667 0.33333333 0.33333333 1.0
O O35 1 0.16666667 0.83333333 0.33333333 1.0
O O36 1 0.84694533 0.15305467 0.44432567 1.0
O O37 1 0.30610933 0.15305467 0.44432567 1.0
O O38 1 0.84694533 0.69389067 0.44432567 1.0
O O39 1 0.15305467 0.84694533 0.55567433 1.0
O O40 1 0.69389067 0.84694533 0.55567433 1.0
O O41 1 0.15305467 0.30610933 0.55567433 1.0
O O42 1 0.33333333 0.16666667 0.66666667 1.0
O O43 1 0.83333333 0.66666667 0.66666667 1.0
O O44 1 0.83333333 0.16666667 0.66666667 1.0
|
[
[
0,
0,
0
],
[
6.051849990783179,
3.8447960996367025,
8.63230864556734
],
[
1.7092832560468854,
1.0859278506362686,
3.672099525494892
],
[
4.827921592056097,
3.0672258634026055,
3.7079652390774442
],
[
2.9332116547739675,
1.8634980868703659,
8.596442931984788
],
[
3.8805666234150324,
2.465361975136486,
6.152204085531116
],
[
3.3232353776102026,
3.7001878276230973,
7.590159959115581
],
[
2.260593041937439,
1.4361768957199588,
6.620812055784655
],
[
4.761583692412156,
1.4361768957199588,
7.590159958898447
],
[
4.437897869219861,
1.230536122649874,
4.714248211946649
],
[
5.500540204892625,
3.494547054553013,
5.683596115277575
],
[
2.999549554417909,
3.4945470545530126,
4.714248212163784
],
[
3.8805666234150324,
2.4653619751364855,
2.111114772112706
],
[
1.1571490095834644,
2.4653619751364855,
9.137736013011395
],
[
2.7234176138315678,
8.899839282061004e-17,
1.0555573859381304
]
] |
[
[
5.4468352276631355,
0,
2.1111147718762604
],
[
2.314298019166929,
4.930723950272971,
2.111114772349152
],
[
0,
0,
8.08217862683682
]
] |
[
56,
56,
56,
25,
25,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.306262
| 0
| 0.02299
| 166
| 166
|
[
"Ba",
"Ir",
"Mn",
"O"
] |
mp-1215703
|
mp-1215703
|
ZnFe4NiO8
|
# generated using pymatgen
data_ZnFe4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01190246
_cell_length_b 6.01190246
_cell_length_c 6.00726050
_cell_angle_alpha 90.00000000
_cell_angle_beta 59.97443514
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe4NiO8
_chemical_formula_sum 'Zn1 Fe4 Ni1 O8'
_cell_volume 153.46784481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99516700 0.99758300 0.00725000 1
Fe Fe1 1 0.25282400 0.37350000 0.37367600 1
Fe Fe2 1 0.25282400 0.87932400 0.37367600 1
Fe Fe3 1 0.74700000 0.37350000 0.37367600 1
Fe Fe4 1 0.50315600 0.75157800 0.74526600 1
Ni Ni5 1 0.74732500 0.37366200 0.87901300 1
O O6 1 0.26700400 0.13350200 0.59949400 1
O O7 1 0.72545200 0.13142100 0.14312700 1
O O8 1 0.72545200 0.59403200 0.14312700 1
O O9 1 0.26284100 0.13142100 0.14312700 1
O O10 1 0.23895500 0.61947800 0.14156700 1
O O11 1 0.76800000 0.62300000 0.60900000 1
O O12 1 0.76800000 0.14500000 0.60900000 1
O O13 1 0.24600000 0.62300000 0.60900000 1
|
# generated using pymatgen
data_ZnFe4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01190246
_cell_length_b 6.01190246
_cell_length_c 14.70903446
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe4NiO8
_chemical_formula_sum 'Zn3 Fe12 Ni3 O24'
_cell_volume 460.40353402
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.99758300 1.0
Zn Zn1 1 0.66666667 0.33333333 0.33091633 1.0
Zn Zn2 1 0.33333333 0.66666667 0.66424967 1.0
Fe Fe3 1 0.83139233 0.16860767 0.54210767 1.0
Fe Fe4 1 0.33721533 0.16860767 0.54210767 1.0
Fe Fe5 1 0.83139233 0.66278467 0.54210767 1.0
Fe Fe6 1 0.00000000 0.00000000 0.75157767 1.0
Fe Fe7 1 0.49805900 0.50194100 0.87544100 1.0
Fe Fe8 1 0.00388200 0.50194100 0.87544100 1.0
Fe Fe9 1 0.49805900 0.99611800 0.87544100 1.0
Fe Fe10 1 0.66666667 0.33333333 0.08491100 1.0
Fe Fe11 1 0.16472567 0.83527433 0.20877433 1.0
Fe Fe12 1 0.67054867 0.83527433 0.20877433 1.0
Fe Fe13 1 0.16472567 0.32945133 0.20877433 1.0
Fe Fe14 1 0.33333333 0.66666667 0.41824433 1.0
Ni Ni15 1 0.00000000 0.00000000 0.37366200 1.0
Ni Ni16 1 0.66666667 0.33333333 0.70699533 1.0
Ni Ni17 1 0.33333333 0.66666667 0.04032867 1.0
O O18 1 0.00000000 0.00000000 0.13350167 1.0
O O19 1 0.84579700 0.15420300 0.28562400 1.0
O O20 1 0.30840600 0.15420300 0.28562400 1.0
O O21 1 0.84579700 0.69159400 0.28562400 1.0
O O22 1 0.00000000 0.00000000 0.61947733 1.0
O O23 1 0.15933367 0.84066633 0.46366633 1.0
O O24 1 0.68133267 0.84066633 0.46366633 1.0
O O25 1 0.15933367 0.31866733 0.46366633 1.0
O O26 1 0.66666667 0.33333333 0.46683500 1.0
O O27 1 0.51246367 0.48753633 0.61895733 1.0
O O28 1 0.97507267 0.48753633 0.61895733 1.0
O O29 1 0.51246367 0.02492733 0.61895733 1.0
O O30 1 0.66666667 0.33333333 0.95281067 1.0
O O31 1 0.82600033 0.17399967 0.79699967 1.0
O O32 1 0.34799933 0.17399967 0.79699967 1.0
O O33 1 0.82600033 0.65200067 0.79699967 1.0
O O34 1 0.33333333 0.66666667 0.80016833 1.0
O O35 1 0.17913033 0.82086967 0.95229067 1.0
O O36 1 0.64173933 0.82086967 0.95229067 1.0
O O37 1 0.17913033 0.35826067 0.95229067 1.0
O O38 1 0.33333333 0.66666667 0.28614400 1.0
O O39 1 0.49266700 0.50733300 0.13033300 1.0
O O40 1 0.01466600 0.50733300 0.13033300 1.0
O O41 1 0.49266700 0.98533400 0.13033300 1.0
|
[
[
6.921600481767704,
4.896207127628125,
11.976219837040157
],
[
3.4682003296299286,
4.315779359226365,
6.000914051728631
],
[
5.224354606162478,
1.8331622822430038,
6.00091405172863
],
[
2.5914807415235215,
1.8331622822430043,
7.522571242693169
],
[
5.214725335348769,
3.6887936861141437,
9.022869373987625
],
[
2.5926064905171096,
1.8339622968400742,
4.48590255435262
],
[
0.9262861096516015,
0.6552364953253162,
1.6027226810338988
],
[
1.713666274844914,
2.915542767558484,
2.965100931995501
],
[
3.3197907094723718,
0.6450179039688771,
2.965100931995501
],
[
0.9118456309579229,
0.6450179039688769,
4.356761578325641
],
[
4.298165085484683,
3.0404333898716187,
7.436975031316556
],
[
3.4941101211992693,
0.7116694268413273,
6.045744918658793
],
[
1.8345571063511037,
3.057724502911356,
6.045744918658794
],
[
4.3226037535988056,
3.057724502911356,
4.607789943645646
]
] |
[
[
5.205118508886405,
0,
2.9989864936963455
],
[
1.7332502769864768,
4.908065012698806,
2.9989864936963464
],
[
0,
0,
6.0072605
]
] |
[
30,
26,
26,
26,
26,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.620477
| 0
| 0.04756
| 160
| 160
|
[
"Fe",
"Ni",
"O",
"Zn"
] |
mp-1039355
|
mp-1039355
|
CeMg2
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14230529
_cell_length_b 3.14230529
_cell_length_c 17.08524600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998500
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 146.09948535
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17287100 1
Ce Ce1 1 0.00000000 0.00000000 0.82712900 1
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1
Mg Mg3 1 0.66666700 0.33333300 0.34389000 1
Mg Mg4 1 0.66666700 0.33333300 0.00000000 1
Mg Mg5 1 0.66666700 0.33333300 0.65611000 1
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14230529
_cell_length_b 3.14230529
_cell_length_c 17.08524600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 146.09946349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17287100 1.0
Ce Ce1 1 0.00000000 0.00000000 0.82712900 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.66666667 0.33333333 0.34389000 1.0
Mg Mg4 1 0.66666667 0.33333333 0.00000000 1.0
Mg Mg5 1 0.66666667 0.33333333 0.65611000 1.0
|
[
[
0,
0,
14.131702438734001
],
[
0,
0,
2.953543561266002
],
[
0,
0,
8.542623
],
[
-1.1628868247751633e-16,
1.814210667948536,
11.209800753060003
],
[
-1.1628868247751633e-16,
1.814210667948536,
17.085246
],
[
-1.1628868247751633e-16,
1.814210667948536,
5.875445246940002
]
] |
[
[
3.1423060024388896,
0,
8.901428442565128e-16
],
[
-1.5711530012194455,
2.7213160019228035,
1.9241070576711477e-16
],
[
0,
0,
17.085246
]
] |
[
58,
58,
12,
12,
12,
12
] |
[
1,
1,
1
] | 0.010826
| 0
| 0.035899
| 187
| 187
|
[
"Ce",
"Mg"
] |
mp-1222459
|
mp-1222459
|
Lu3ScV4O12
|
# generated using pymatgen
data_Lu3ScV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60590500
_cell_length_b 5.22872200
_cell_length_c 5.60819352
_cell_angle_alpha 88.88888216
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3ScV4O12
_chemical_formula_sum 'Lu3 Sc1 V4 O12'
_cell_volume 222.99122375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.02553100 0.92379400 1
Lu Lu1 1 0.50000000 0.51924200 0.56808300 1
Lu Lu2 1 0.50000000 0.97275700 0.07649800 1
Sc Sc3 1 0.00000000 0.48309400 0.43625100 1
V V4 1 0.24804900 0.50041200 0.00167700 1
V V5 1 0.75182300 0.99914900 0.49834700 1
V V6 1 0.75195100 0.50041200 0.00167700 1
V V7 1 0.24817700 0.99914900 0.49834700 1
O O8 1 0.18397600 0.18729900 0.18835200 1
O O9 1 0.82116000 0.31482600 0.68216000 1
O O10 1 0.68666800 0.81364000 0.81160900 1
O O11 1 0.31726400 0.69133200 0.30996300 1
O O12 1 0.31333200 0.81364000 0.81160900 1
O O13 1 0.68273600 0.69133200 0.30996300 1
O O14 1 0.81602400 0.18729900 0.18835200 1
O O15 1 0.17884000 0.31482600 0.68216000 1
O O16 1 0.00000000 0.62929400 0.06473600 1
O O17 1 0.00000000 0.85459300 0.55301100 1
O O18 1 0.50000000 0.37066100 0.94594800 1
O O19 1 0.50000000 0.13151500 0.44746400 1
|
# generated using pymatgen
data_Lu3ScV4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22872200
_cell_length_b 7.60590500
_cell_length_c 5.60819352
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.11111784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3ScV4O12
_chemical_formula_sum 'Lu3 Sc1 V4 O12'
_cell_volume 222.99122380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.97446900 0.00000000 0.92379400 1.0
Lu Lu1 1 0.48075800 0.50000000 0.56808300 1.0
Lu Lu2 1 0.02724300 0.50000000 0.07649800 1.0
Sc Sc3 1 0.51690600 0.00000000 0.43625100 1.0
V V4 1 0.49958800 0.75195100 0.00167700 1.0
V V5 1 0.00085100 0.24817700 0.49834700 1.0
V V6 1 0.49958800 0.24804900 0.00167700 1.0
V V7 1 0.00085100 0.75182300 0.49834700 1.0
O O8 1 0.81270100 0.81602400 0.18835200 1.0
O O9 1 0.68517400 0.17884000 0.68216000 1.0
O O10 1 0.18636000 0.31333200 0.81160900 1.0
O O11 1 0.30866800 0.68273600 0.30996300 1.0
O O12 1 0.18636000 0.68666800 0.81160900 1.0
O O13 1 0.30866800 0.31726400 0.30996300 1.0
O O14 1 0.81270100 0.18397600 0.18835200 1.0
O O15 1 0.68517400 0.82116000 0.68216000 1.0
O O16 1 0.37070600 0.00000000 0.06473600 1.0
O O17 1 0.14540700 0.00000000 0.55301100 1.0
O O18 1 0.62933900 0.50000000 0.94594800 1.0
O O19 1 0.86848500 0.50000000 0.44746400 1.0
|
[
[
4.994763977604445,
5.179841366396862,
7.605905000000001
],
[
2.451970337115458,
3.1853203451709247,
3.8029525000000004
],
[
0.13412683947122328,
0.4289349193073642,
3.8029525
],
[
2.6553150417634366,
2.446119996375813,
7.605905
],
[
2.6120243911095096,
0.009403172104871358,
5.719267870655
],
[
-0.0497460920237127,
2.7943008997891057,
1.887610685185
],
[
2.6120243911095096,
0.009403172104871361,
1.886637129345
],
[
-0.049746092023712704,
2.794300899789106,
5.718294314814999
],
[
4.22890412982718,
1.0561158451381822,
6.20660102172
],
[
3.508398785675089,
3.8249659410012233,
1.3602400501999996
],
[
0.8861613418073866,
4.550804477556675,
2.3831734254600008
],
[
1.5802303761770986,
1.738005626202888,
5.1928251560800005
],
[
0.8861613418073866,
4.550804477556675,
5.222731574540001
],
[
1.5802303761770986,
1.738005626202888,
2.4130798439200003
],
[
4.22890412982718,
1.0561158451381822,
1.3993039782799996
],
[
3.508398785675089,
3.8249659410012233,
6.2456649498
],
[
1.9312785130156525,
0.362983750376239,
7.605905
],
[
0.7001522807608817,
3.100809546146106,
7.605905
],
[
3.18776588409717,
5.304061923827584,
3.8029525000000004
],
[
4.4924044688418405,
2.508992845995325,
3.8029525000000004
]
] |
[
[
5.228722,
0,
3.2016688304656736e-16
],
[
-0.1087509996964211,
5.607139001115901,
3.434028121633464e-16
],
[
0,
0,
7.605905
]
] |
[
71,
71,
71,
21,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.290507
| 1.5285
| 0.019388
| 6
| 6
|
[
"Lu",
"O",
"Sc",
"V"
] |
mp-760970
|
mp-760970
|
Li3Co5OF11
|
# generated using pymatgen
data_Li3Co5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23416590
_cell_length_b 5.62296611
_cell_length_c 9.25053361
_cell_angle_alpha 85.83162202
_cell_angle_beta 73.91072629
_cell_angle_gamma 118.28712286
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co5OF11
_chemical_formula_sum 'Li3 Co5 O1 F11'
_cell_volume 223.55773164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15420900 0.36403000 0.05834600 1
Li Li1 1 0.14508900 0.86703500 0.57700400 1
Li Li2 1 0.86183900 0.64993200 0.92711900 1
Co Co3 1 0.35233800 0.87351300 0.17375700 1
Co Co4 1 0.33478000 0.36619600 0.66500000 1
Co Co5 1 0.62270000 0.60011700 0.33118500 1
Co Co6 1 0.65294600 0.13463200 0.82796200 1
Co Co7 1 0.88304900 0.13919500 0.42654200 1
O O8 1 0.25306700 0.28147300 0.47568500 1
F F9 1 0.04692900 0.01845700 0.22098300 1
F F10 1 0.04962000 0.52967500 0.72859200 1
F F11 1 0.45986900 0.88936900 0.37105000 1
F F12 1 0.55106800 0.62651200 0.12345500 1
F F13 1 0.25327800 0.78803400 0.97326700 1
F F14 1 0.74409800 0.22083100 0.03252300 1
F F15 1 0.76063600 0.71893800 0.52932900 1
F F16 1 0.43173400 0.36245100 0.86647900 1
F F17 1 0.56368200 0.11768500 0.62522700 1
F F18 1 0.95028100 0.48113400 0.27835100 1
F F19 1 0.92878800 0.97078900 0.78814500 1
|
# generated using pymatgen
data_Li3Co5OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23416590
_cell_length_b 5.57849439
_cell_length_c 9.25053361
_cell_angle_alpha 70.53104413
_cell_angle_beta 73.91072629
_cell_angle_gamma 62.57368021
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co5OF11
_chemical_formula_sum 'Li3 Co5 O1 F11'
_cell_volume 223.55773190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79017900 0.36403000 0.05834600 1.0
Li Li1 1 0.27805400 0.86703500 0.57700400 1.0
Li Li2 1 0.21190700 0.64993200 0.92711900 1.0
Co Co3 1 0.47882500 0.87351300 0.17375700 1.0
Co Co4 1 0.96858400 0.36619600 0.66500000 1.0
Co Co5 1 0.02258300 0.60011700 0.33118500 1.0
Co Co6 1 0.51831400 0.13463200 0.82796200 1.0
Co Co7 1 0.74385400 0.13919500 0.42654200 1.0
O O8 1 0.97159400 0.28147300 0.47568500 1.0
F F9 1 0.02847200 0.01845700 0.22098300 1.0
F F10 1 0.51994500 0.52967500 0.72859200 1.0
F F11 1 0.57050000 0.88936900 0.37105000 1.0
F F12 1 0.92455600 0.62651200 0.12345500 1.0
F F13 1 0.46524400 0.78803400 0.97326700 1.0
F F14 1 0.52326700 0.22083100 0.03252300 1.0
F F15 1 0.04169800 0.71893800 0.52932900 1.0
F F16 1 0.06928300 0.36245100 0.86647900 1.0
F F17 1 0.44599700 0.11768500 0.62522700 1.0
F F18 1 0.46914700 0.48113400 0.27835100 1.0
F F19 1 0.95799900 0.97078900 0.78814500 1.0
|
[
[
2.5818691942598737,
2.719604631210675,
1.4163532699860955
],
[
5.206774272928525,
2.6176095701918864,
6.089875746395356
],
[
5.211356270745081,
1.9913543397883815,
9.062081708338702
],
[
5.1750098692680675,
4.485701633403991,
3.039956695856145
],
[
2.652816733083883,
4.561382222926033,
7.5193064097037245
],
[
5.292412986054734,
0.323448123614861,
3.1130795374380282
],
[
2.617301497664634,
0.17611721610436262,
7.569928620521149
],
[
2.4561180944521586,
2.0446236062965557,
4.536634701548665
],
[
0.7724231516862663,
1.1433635511205609,
4.687936361203818
],
[
7.038641633578484,
3.580915090636108,
3.17500850175626
],
[
4.417833663285363,
3.492272658202893,
7.749262416186115
],
[
4.147693033417804,
3.482140480235279,
4.502327423758729
],
[
1.037097932537398,
1.1772206569593697,
1.5038557043157117
],
[
3.412101177645746,
1.123857225228448,
9.197131426195538
],
[
4.413064844478786,
3.5154043451707784,
1.4423616042914955
],
[
6.946742355259581,
3.5393552695765664,
5.9585967705343466
],
[
6.8520251459116555,
3.6303989151898386,
9.046650895170716
],
[
3.560075429736164,
1.210437439283496,
6.068149919328998
],
[
3.3963366417677956,
1.1324074274539062,
2.895935853454308
],
[
0.8390199532058142,
1.1350016793405955,
7.519755232057225
]
] |
[
[
5.234164810865694,
0,
0.0033765985985308457
],
[
2.568507367213313,
4.708261137367345,
1.5344857814021358
],
[
0,
0,
9.071555439874643
]
] |
[
3,
3,
3,
27,
27,
27,
27,
27,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.430492
| 2.4212
| 0.058706
| 1
| 1
|
[
"Co",
"F",
"Li",
"O"
] |
mp-753017
|
mp-753017
|
FeOF
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76624700
_cell_length_b 4.76317300
_cell_length_c 9.23102724
_cell_angle_alpha 89.95201469
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe6 O6 F6'
_cell_volume 209.56694409
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.96234300 0.28720500 0.58338700 1
Fe Fe1 1 0.02661500 0.22103200 0.25066300 1
Fe Fe2 1 0.00660000 0.20263500 0.91583900 1
Fe Fe3 1 0.52661500 0.77896800 0.74933700 1
Fe Fe4 1 0.46234300 0.71279500 0.41661300 1
Fe Fe5 1 0.50660000 0.79736500 0.08416100 1
O O6 1 0.82291200 0.05524600 0.08658400 1
O O7 1 0.81178600 0.06815600 0.74608400 1
O O8 1 0.32291200 0.94475400 0.91341600 1
O O9 1 0.31178600 0.93184400 0.25391600 1
O O10 1 0.67356000 0.57061000 0.58270200 1
O O11 1 0.17356000 0.42939000 0.41729800 1
F F12 1 0.78945700 0.04987700 0.41700100 1
F F13 1 0.28945700 0.95012300 0.58299900 1
F F14 1 0.71161900 0.55715800 0.91864300 1
F F15 1 0.69511000 0.54323000 0.24865400 1
F F16 1 0.19511000 0.45677000 0.75134600 1
F F17 1 0.21161900 0.44284200 0.08135700 1
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76317300
_cell_length_b 4.76624700
_cell_length_c 9.23102724
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04798531
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe6 O6 F6'
_cell_volume 209.56694415
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.28720500 0.03765700 0.41661300 1.0
Fe Fe1 1 0.22103200 0.97338500 0.74933700 1.0
Fe Fe2 1 0.20263500 0.99340000 0.08416100 1.0
Fe Fe3 1 0.77896800 0.47338500 0.25066300 1.0
Fe Fe4 1 0.71279500 0.53765700 0.58338700 1.0
Fe Fe5 1 0.79736500 0.49340000 0.91583900 1.0
O O6 1 0.05524600 0.17708800 0.91341600 1.0
O O7 1 0.06815600 0.18821400 0.25391600 1.0
O O8 1 0.94475400 0.67708800 0.08658400 1.0
O O9 1 0.93184400 0.68821400 0.74608400 1.0
O O10 1 0.57061000 0.32644000 0.41729800 1.0
O O11 1 0.42939000 0.82644000 0.58270200 1.0
F F12 1 0.04987700 0.21054300 0.58299900 1.0
F F13 1 0.95012300 0.71054300 0.41700100 1.0
F F14 1 0.55715800 0.28838100 0.08135700 1.0
F F15 1 0.54323000 0.30489000 0.75134600 1.0
F F16 1 0.45677000 0.80489000 0.24865400 1.0
F F17 1 0.44284200 0.78838100 0.91864300 1.0
|
[
[
3.395164707835082,
0.17948256327900025,
3.848609408254858
],
[
3.710358044224325,
4.639393336095,
6.920257690658289
],
[
3.797986107173759,
4.7347897698,
0.7800733039286996
],
[
1.052813285309526,
2.2562698360950004,
2.3147587141320605
],
[
1.3680066216987699,
2.5626060632789995,
5.386406996535492
],
[
0.965185222360092,
2.3516662698000004,
8.454943100861652
],
[
4.500025166262424,
0.8440451487360001,
8.435536756844183
],
[
4.4385326243981424,
0.8970744128579999,
2.3476227919467396
],
[
0.26314616327142704,
3.227168648736,
0.7994796479461689
],
[
0.3246387051357089,
3.280197912858,
6.887393612843611
],
[
2.04525813718854,
1.5558936706799997,
3.8538021126668482
],
[
2.7179131923453106,
3.9390171706799997,
5.381214292123502
],
[
4.525598633130692,
1.0034999421210002,
5.385469847110863
],
[
0.23757269640315895,
3.3866234421209995,
3.849546557679488
],
[
2.1093323179134296,
1.374495076107,
0.7527752528787686
],
[
2.1756737681911775,
1.45318104783,
6.937517523466329
],
[
2.587497561342673,
3.8363045478299997,
2.2974988813240227
],
[
2.653839011620421,
3.757618576107,
8.482241151911582
]
] |
[
[
4.763171329533852,
0,
0.003989164790350637
],
[
-2.9184845662478375e-16,
4.766247,
2.9184845662478375e-16
],
[
0,
0,
9.23102724
]
] |
[
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.086873
| 1.7642
| 0.034243
| 4
| 4
|
[
"F",
"Fe",
"O"
] |
mp-4756
|
mp-4756
|
ZnSnSb2
|
# generated using pymatgen
data_ZnSnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84705383
_cell_length_b 7.84705383
_cell_length_c 7.84705383
_cell_angle_alpha 131.93377045
_cell_angle_beta 131.93377045
_cell_angle_gamma 70.33364939
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnSb2
_chemical_formula_sum 'Zn2 Sn2 Sb4'
_cell_volume 262.06528773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.75000000 0.25000000 0.50000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.25000000 0.75000000 0.50000000 1
Sb Sb4 1 0.65101800 0.62500000 0.52601800 1
Sb Sb5 1 0.37500000 0.90101800 0.02601800 1
Sb Sb6 1 0.87500000 0.34898200 0.97398200 1
Sb Sb7 1 0.09898200 0.12500000 0.47398200 1
|
# generated using pymatgen
data_ZnSnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39165400
_cell_length_b 6.39165400
_cell_length_c 12.82959600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnSb2
_chemical_formula_sum 'Zn4 Sn4 Sb8'
_cell_volume 524.13057554
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.75000000 0.77601800 0.87500000 1.0
Sb Sb9 1 0.22398200 0.75000000 0.12500000 1.0
Sb Sb10 1 0.77601800 0.25000000 0.12500000 1.0
Sb Sb11 1 0.25000000 0.22398200 0.87500000 1.0
Sb Sb12 1 0.25000000 0.27601800 0.37500000 1.0
Sb Sb13 1 0.72398200 0.25000000 0.62500000 1.0
Sb Sb14 1 0.27601800 0.75000000 0.62500000 1.0
Sb Sb15 1 0.75000000 0.72398200 0.37500000 1.0
|
[
[
0,
0,
0
],
[
4.0879783733370365,
1.430247833343107,
1.3204326998722142
],
[
2.338393781793237,
2.8604956666862145,
-2.6030942151362266
],
[
0.588809190249437,
4.290743500029322,
1.3204326998553317
],
[
3.6552616411089973,
0.715123916671554,
3.865242405867296
],
[
1.7839963907358043,
1.9965229975029775,
0.07717010143768332
],
[
4.061988063747288,
5.15471616921256,
-2.6613787242782503
],
[
-0.14767096841914165,
3.575619583357768,
4.000697016428363
]
] |
[
[
5.837562964880836,
0,
-2.6030942151193437
],
[
-1.1607754012943625,
5.720991333372429,
-2.603094215153109
],
[
0,
0,
7.847053829999999
]
] |
[
30,
30,
50,
50,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.159329
| 0
| 0
| 122
| 122
|
[
"Zn",
"Sn",
"Sb"
] |
mp-10866
|
mp-10866
|
Np(GePd)2
|
# generated using pymatgen
data_Np(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06182766
_cell_length_b 6.06182766
_cell_length_c 6.06182766
_cell_angle_alpha 139.43110129
_cell_angle_beta 139.43110129
_cell_angle_gamma 58.71811751
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(GePd)2
_chemical_formula_sum 'Np1 Ge2 Pd2'
_cell_volume 93.33198703
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.61593700 0.61593700 0.00000000 1
Ge Ge2 1 0.38406300 0.38406300 0.00000000 1
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Np(GePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20304200
_cell_length_b 4.20304200
_cell_length_c 10.56654599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(GePd)2
_chemical_formula_sum 'Np2 Ge4 Pd4'
_cell_volume 186.66397374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.88406300 1.0
Ge Ge3 1 0.00000000 0.00000000 0.61593700 1.0
Ge Ge4 1 0.00000000 0.00000000 0.38406300 1.0
Ge Ge5 1 0.50000000 0.50000000 0.11593700 1.0
Pd Pd6 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0965439027423782,
2.405495197132403,
-0.3894020610741143
],
[
1.3072845776742528,
1.4999288919098253,
3.536999389223692
],
[
2.822148221068353,
0.9763560222605571,
1.5737986640624575
],
[
0.5816802593482787,
2.9290680667816713,
1.5737986640871202
]
] |
[
[
3.942382201928389,
0,
-1.4571151659498738
],
[
-0.5385537215117581,
3.9054240890422283,
-1.4571151659005488
],
[
0,
0,
6.0618276600000005
]
] |
[
93,
32,
32,
46,
46
] |
[
1,
1,
1
] | -0.452232
| 0
| 0
| 139
| 139
|
[
"Ge",
"Np",
"Pd"
] |
mp-571044
|
mp-571044
|
CeSi2Ir3
|
# generated using pymatgen
data_CeSi2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58174305
_cell_length_b 5.58174305
_cell_length_c 3.72460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998869
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Ir3
_chemical_formula_sum 'Ce1 Si2 Ir3'
_cell_volume 100.49649910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666700 0.33333300 0.00000000 1
Si Si2 1 0.33333300 0.66666700 0.00000000 1
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1
Ir Ir4 1 0.00000000 0.50000000 0.50000000 1
Ir Ir5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeSi2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58174305
_cell_length_b 5.58174305
_cell_length_c 3.72460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Ir3
_chemical_formula_sum 'Ce1 Si2 Ir3'
_cell_volume 100.49648779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Si Si1 1 0.66666667 0.33333333 0.00000000 1.0
Si Si2 1 0.33333333 0.66666667 0.00000000 1.0
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir4 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.7246080000000004,
1.6113106098686931,
2.790871206932559
],
[
3.7246080000000013,
3.2226212197373845,
-6.36134881836998e-7
],
[
1.8623040000000008,
2.416965914803039,
1.3954352853988383
],
[
1.8623040000000017,
4.833931829606076,
-9.542023224895502e-7
],
[
1.8623040000000008,
2.4169659148030385,
-1.3954362396011613
]
] |
[
[
3.724608,
0,
2.2806646326393125e-16
],
[
1.8507040095576505e-15,
4.833931829606077,
-2.790872479202323
],
[
0,
0,
5.58174305
]
] |
[
58,
14,
14,
77,
77,
77
] |
[
1,
1,
1
] | -0.915204
| 0
| 0.02541
| 191
| 191
|
[
"Ce",
"Si",
"Ir"
] |
mp-1070925
|
mp-1070925
|
LaPRh
|
# generated using pymatgen
data_LaPRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81640323
_cell_length_b 7.81640323
_cell_length_c 7.81640323
_cell_angle_alpha 149.30302099
_cell_angle_beta 149.30302099
_cell_angle_gamma 43.96546466
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPRh
_chemical_formula_sum 'La2 P2 Rh2'
_cell_volume 124.10012587
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75426100 0.25426100 0.50000000 1
La La1 1 0.00426100 0.00426100 0.00000000 1
P P2 1 0.33431300 0.83431300 0.50000000 1
P P3 1 0.58431300 0.58431300 0.00000000 1
Rh Rh4 1 0.16862600 0.66862600 0.50000000 1
Rh Rh5 1 0.41862600 0.41862600 0.00000000 1
|
# generated using pymatgen
data_LaPRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13783600
_cell_length_b 4.13783600
_cell_length_c 14.49625001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPRh
_chemical_formula_sum 'La4 P4 Rh4'
_cell_volume 248.20025202
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.25426100 1.0
La La1 1 0.00000000 0.50000000 0.00426100 1.0
La La2 1 0.00000000 0.00000000 0.75426100 1.0
La La3 1 0.50000000 0.00000000 0.50426100 1.0
P P4 1 0.00000000 0.00000000 0.33431300 1.0
P P5 1 0.50000000 0.00000000 0.08431300 1.0
P P6 1 0.50000000 0.50000000 0.83431300 1.0
P P7 1 0.00000000 0.50000000 0.58431300 1.0
Rh Rh8 1 0.00000000 0.00000000 0.16862600 1.0
Rh Rh9 1 0.00000000 0.50000000 0.41862600 1.0
Rh Rh10 1 0.50000000 0.50000000 0.66862600 1.0
Rh Rh11 1 0.50000000 0.00000000 0.91862600 1.0
|
[
[
2.933257617576156,
1.0116828178609072,
2.870238604547794
],
[
0.015721532465945053,
0.01695415532427437,
0.057277746595892416
],
[
1.08318253322968,
3.3196602185077033,
3.946323601471213
],
[
2.1559013845983928,
2.324931555971071,
0.038121986307366185
],
[
0.4718580672158245,
2.6604057868688757,
1.7191051081049549
],
[
1.5445769185845375,
1.6656771243322421,
5.627306722941106
]
] |
[
[
3.9902549364789244,
0,
-1.0952407572119442
],
[
-0.30062046899592687,
3.978914650146533,
-1.0952407565565554
],
[
0,
0,
7.816403229999999
]
] |
[
57,
57,
15,
15,
45,
45
] |
[
1,
1,
1
] | -1.266461
| 0
| 0
| 109
| 109
|
[
"La",
"P",
"Rh"
] |
mp-1079205
|
mp-1079205
|
Tb2NiAs2
|
# generated using pymatgen
data_Tb2NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10647640
_cell_length_b 4.10647640
_cell_length_c 14.40343800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000647
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2NiAs2
_chemical_formula_sum 'Tb4 Ni2 As4'
_cell_volume 210.34656961
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.38292400 1
Tb Tb1 1 0.66666700 0.33333300 0.61707600 1
Tb Tb2 1 0.66666700 0.33333300 0.88292400 1
Tb Tb3 1 0.33333300 0.66666700 0.11707600 1
Ni Ni4 1 0.00000000 0.00000000 0.25000000 1
Ni Ni5 1 0.00000000 0.00000000 0.75000000 1
As As6 1 0.00000000 0.00000000 0.50000000 1
As As7 1 0.00000000 0.00000000 0.00000000 1
As As8 1 0.33333300 0.66666700 0.75000000 1
As As9 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Tb2NiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10647640
_cell_length_b 4.10647640
_cell_length_c 14.40343800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2NiAs2
_chemical_formula_sum 'Tb4 Ni2 As4'
_cell_volume 210.34658315
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38292400 1.0
Tb Tb1 1 0.66666667 0.33333333 0.61707600 1.0
Tb Tb2 1 0.66666667 0.33333333 0.88292400 1.0
Tb Tb3 1 0.33333333 0.66666667 0.11707600 1.0
Ni Ni4 1 0.00000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.75000000 1.0
As As6 1 0.00000000 0.00000000 0.50000000 1.0
As As7 1 0.00000000 0.00000000 0.00000000 1.0
As As8 1 0.33333333 0.66666667 0.75000000 1.0
As As9 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
2.0532379992055887,
1.1854376661233224,
8.888015907288
],
[
-1.4605953486658684e-16,
2.370875332246645,
5.515422092712001
],
[
-1.4605953486658684e-16,
2.370875332246645,
1.6862969072879999
],
[
2.0532379992055887,
1.1854376661233224,
12.717141092712001
],
[
0,
0,
10.8025785
],
[
0,
0,
3.6008595
],
[
0,
0,
7.201719
],
[
0,
0,
0
],
[
2.0532379992055887,
1.1854376661233224,
3.6008595000000008
],
[
-1.4605953486658684e-16,
2.370875332246645,
10.802578500000001
]
] |
[
[
4.106475998411177,
0,
1.1632699750628175e-15
],
[
-2.053237999205589,
3.5563129983699677,
2.514491589517073e-16
],
[
0,
0,
14.403438
]
] |
[
65,
65,
65,
65,
28,
28,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.246102
| 0
| 0
| 194
| 194
|
[
"As",
"Ni",
"Tb"
] |
mp-30988
|
mp-30988
|
KBiO2
|
# generated using pymatgen
data_KBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70647573
_cell_length_b 5.70647573
_cell_length_c 6.08178429
_cell_angle_alpha 66.52888981
_cell_angle_beta 66.52888981
_cell_angle_gamma 91.98221996
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBiO2
_chemical_formula_sum 'K2 Bi2 O4'
_cell_volume 162.17632267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86866100 0.13133900 0.75000000 1
K K1 1 0.13133900 0.86866100 0.25000000 1
Bi Bi2 1 0.59916600 0.40083400 0.25000000 1
Bi Bi3 1 0.40083400 0.59916600 0.75000000 1
O O4 1 0.24011200 0.37514900 0.22187500 1
O O5 1 0.62485100 0.75988800 0.27812500 1
O O6 1 0.37514900 0.24011200 0.72187500 1
O O7 1 0.75988800 0.62485100 0.77812500 1
|
# generated using pymatgen
data_KBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92937600
_cell_length_b 8.20856000
_cell_length_c 6.08178429
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.97814960
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBiO2
_chemical_formula_sum 'K4 Bi4 O8'
_cell_volume 324.35264539
_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 0.63133900 0.75000000 1.0
K K1 1 0.50000000 0.36866100 0.25000000 1.0
K K2 1 0.00000000 0.13133900 0.75000000 1.0
K K3 1 0.00000000 0.86866100 0.25000000 1.0
Bi Bi4 1 0.50000000 0.90083400 0.25000000 1.0
Bi Bi5 1 0.50000000 0.09916600 0.75000000 1.0
Bi Bi6 1 0.00000000 0.40083400 0.25000000 1.0
Bi Bi7 1 0.00000000 0.59916600 0.75000000 1.0
O O8 1 0.69236950 0.06751850 0.22187500 1.0
O O9 1 0.30763050 0.06751850 0.27812500 1.0
O O10 1 0.69236950 0.93248150 0.72187500 1.0
O O11 1 0.30763050 0.93248150 0.77812500 1.0
O O12 1 0.19236950 0.56751850 0.22187500 1.0
O O13 1 0.80763050 0.56751850 0.27812500 1.0
O O14 1 0.19236950 0.43248150 0.72187500 1.0
O O15 1 0.80763050 0.43248150 0.77812500 1.0
|
[
[
-0.3567222111719599,
4.425331907777224,
2.2885253090758484
],
[
4.388977344326452,
0.6690972283037379,
-0.7523668359241522
],
[
1.3778554926115223,
3.0524087277490852,
-0.7523668359241518
],
[
2.6543996405429695,
2.0420204083318763,
2.2885253090758484
],
[
3.2263865653065555,
3.183259140109325,
-1.7978567846546014
],
[
1.6750207576318288,
1.2232335687226723,
0.2931231128062981
],
[
2.357234375522663,
3.87119556735829,
1.2430353603453987
],
[
0.8058685678479374,
1.911169995971637,
3.3340152578062976
]
] |
[
[
5.234327725733227,
0,
-2.2728129084241515
],
[
-1.2020725925787346,
5.0944291360809615,
-2.2728129084241515
],
[
0,
0,
6.08178429
]
] |
[
19,
19,
83,
83,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.727406
| 2.0739
| 0
| 15
| 15
|
[
"Bi",
"K",
"O"
] |
mp-15987
|
mp-15987
|
Hf3(Cu2Si)2
|
# generated using pymatgen
data_Hf3(Cu2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29758647
_cell_length_b 6.29758647
_cell_length_c 3.96944300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3(Cu2Si)2
_chemical_formula_sum 'Hf3 Cu4 Si2'
_cell_volume 136.33534413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58616000 0.50000000 1
Hf Hf1 1 0.41384000 0.41384000 0.50000000 1
Hf Hf2 1 0.58616000 0.00000000 0.50000000 1
Cu Cu3 1 0.24771900 0.00000000 0.00000000 1
Cu Cu4 1 0.00000000 0.24771900 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
Cu Cu6 1 0.75228100 0.75228100 0.00000000 1
Si Si7 1 0.66666700 0.33333300 0.00000000 1
Si Si8 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_Hf3(Cu2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29758647
_cell_length_b 6.29758647
_cell_length_c 3.96944300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3(Cu2Si)2
_chemical_formula_sum 'Hf3 Cu4 Si2'
_cell_volume 136.33535094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58616000 0.50000000 1.0
Hf Hf1 1 0.41384000 0.41384000 0.50000000 1.0
Hf Hf2 1 0.58616000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.24771900 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.24771900 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.75228100 0.75228100 0.00000000 1.0
Si Si7 1 0.66666667 0.33333333 0.00000000 1.0
Si Si8 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
1.9847215,
6.568974319984376e-17,
3.6913932852552
],
[
1.9847215000000014,
3.196840201577815,
4.451890102443665
],
[
1.984721500000001,
2.257029393034261,
1.3030967865778935
],
[
3.969443000000002,
4.102842472504367,
2.3687776766470248
],
[
3.969443,
3.574333495513681e-17,
1.56003182276193
],
[
1.9847215,
0,
1.2152914160869669e-16
],
[
3.9694430000000005,
1.351027122107709,
5.517570674867804
],
[
3.969443000000001,
1.817956531537359,
3.148793391425587
],
[
3.9694430000000014,
3.635913063074718,
3.128511727031956e-7
]
] |
[
[
3.969443,
0,
2.4305828321739337e-16
],
[
2.0880514417961205e-15,
5.453869594612076,
-3.1487927657232406
],
[
0,
0,
6.29758647
]
] |
[
72,
72,
72,
29,
29,
29,
29,
14,
14
] |
[
1,
1,
1
] | -0.483387
| 0
| 0
| 189
| 189
|
[
"Hf",
"Cu",
"Si"
] |
mp-1227893
|
mp-1227893
|
BaPr3(NiO4)2
|
# generated using pymatgen
data_BaPr3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95943281
_cell_length_b 6.95943281
_cell_length_c 5.48786600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.98463471
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPr3(NiO4)2
_chemical_formula_sum 'Ba1 Pr3 Ni2 O8'
_cell_volume 191.24836075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85574700 0.14425300 0.50000000 1
Pr Pr1 1 0.36283500 0.63716500 0.00000000 1
Pr Pr2 1 0.63869100 0.36130900 0.00000000 1
Pr Pr3 1 0.13538000 0.86462000 0.50000000 1
Ni Ni4 1 0.49982100 0.50017900 0.50000000 1
Ni Ni5 1 0.99731400 0.00268600 0.00000000 1
O O6 1 0.17979200 0.82020800 0.00000000 1
O O7 1 0.65844400 0.34155600 0.50000000 1
O O8 1 0.32052500 0.67947500 0.50000000 1
O O9 1 0.82468500 0.17531500 0.00000000 1
O O10 1 0.26015100 0.24676700 0.76324600 1
O O11 1 0.75323300 0.73984900 0.23675400 1
O O12 1 0.26015100 0.24676700 0.23675400 1
O O13 1 0.75323300 0.73984900 0.76324600 1
|
# generated using pymatgen
data_BaPr3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44025200
_cell_length_b 12.81165400
_cell_length_c 5.48786600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPr3(NiO4)2
_chemical_formula_sum 'Ba2 Pr6 Ni4 O16'
_cell_volume 382.49672174
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64425300 0.50000000 1.0
Ba Ba1 1 0.00000000 0.14425300 0.50000000 1.0
Pr Pr2 1 0.00000000 0.63716500 0.00000000 1.0
Pr Pr3 1 0.50000000 0.86130900 0.00000000 1.0
Pr Pr4 1 0.00000000 0.86462000 0.50000000 1.0
Pr Pr5 1 0.50000000 0.13716500 0.00000000 1.0
Pr Pr6 1 0.00000000 0.36130900 0.00000000 1.0
Pr Pr7 1 0.50000000 0.36462000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.50017900 0.50000000 1.0
Ni Ni9 1 0.50000000 0.50268600 0.00000000 1.0
Ni Ni10 1 0.50000000 0.00017900 0.50000000 1.0
Ni Ni11 1 0.00000000 0.00268600 0.00000000 1.0
O O12 1 0.00000000 0.82020800 0.00000000 1.0
O O13 1 0.50000000 0.84155600 0.50000000 1.0
O O14 1 0.00000000 0.67947500 0.50000000 1.0
O O15 1 0.50000000 0.67531500 0.00000000 1.0
O O16 1 0.25345900 0.99330800 0.76324600 1.0
O O17 1 0.74654100 0.99330800 0.23675400 1.0
O O18 1 0.25345900 0.99330800 0.23675400 1.0
O O19 1 0.74654100 0.99330800 0.76324600 1.0
O O20 1 0.50000000 0.32020800 0.00000000 1.0
O O21 1 0.00000000 0.34155600 0.50000000 1.0
O O22 1 0.50000000 0.17947500 0.50000000 1.0
O O23 1 0.00000000 0.17531500 0.00000000 1.0
O O24 1 0.75345900 0.49330800 0.76324600 1.0
O O25 1 0.24654100 0.49330800 0.23675400 1.0
O O26 1 0.75345900 0.49330800 0.23675400 1.0
O O27 1 0.24654100 0.49330800 0.76324600 1.0
|
[
[
4.285147369253247,
2.743933,
3.1319793946521317
],
[
1.816893831614955,
5.487866,
4.278738397300787
],
[
3.1982409034629704,
5.487866,
0.5723425306105706
],
[
0.6779144429948395,
2.743933,
1.5964711348866027
],
[
2.5028503088500775,
2.743933,
5.89414831666536
],
[
4.994043173297053,
5.487866,
4.801410840600511
],
[
0.9003072354478381,
5.487866,
2.120200460064501
],
[
3.297153918623828,
2.743933,
0.8052801456749458
],
[
1.6050267900791908,
2.743933,
3.7797969457048914
],
[
4.129604612359278,
5.487866,
2.7656801895121723
],
[
1.3027043895667791,
4.188591773036,
-0.4600263186335279
],
[
3.7718092010661217,
1.299274226964,
-1.50848988080269
],
[
1.302704389566778,
1.299274226964,
-0.460026318633528
],
[
3.771809201066123,
4.188591773036001,
-1.5084898808026899
]
] |
[
[
5.00749330030166,
0,
-2.1263472650982234
],
[
2.1010671991505445e-15,
5.487866,
3.3603487655247946e-16
],
[
0,
0,
6.95943281
]
] |
[
56,
59,
59,
59,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.752744
| 0.4845
| 0.038334
| 38
| 38
|
[
"Ba",
"Ni",
"O",
"Pr"
] |
mp-675569
|
mp-675569
|
KPF6
|
# generated using pymatgen
data_KPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69582498
_cell_length_b 5.69582498
_cell_length_c 5.69582500
_cell_angle_alpha 57.20779588
_cell_angle_beta 57.20779588
_cell_angle_gamma 57.20779007
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPF6
_chemical_formula_sum 'K1 P1 F6'
_cell_volume 122.26004094
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
P P1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.07460900 0.07460900 0.65126100 1
F F3 1 0.65126100 0.07460900 0.07460900 1
F F4 1 0.07460900 0.65126100 0.07460900 1
F F5 1 0.92539100 0.34873900 0.92539100 1
F F6 1 0.34873900 0.92539100 0.92539100 1
F F7 1 0.92539100 0.92539100 0.34873900 1
|
# generated using pymatgen
data_KPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45377026
_cell_length_b 5.45377026
_cell_length_c 14.23906485
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPF6
_chemical_formula_sum 'K3 P3 F18'
_cell_volume 366.78011095
_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
K K0 1 0.66666667 0.33333333 0.83333333 1.0
K K1 1 0.33333333 0.66666667 0.16666667 1.0
K K2 1 1.00000000 1.00000000 0.50000000 1.0
P P3 1 0.00000000 0.00000000 0.00000000 1.0
P P4 1 0.66666667 0.33333333 0.33333333 1.0
P P5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.14111600 0.28223200 0.93349300 1.0
F F7 1 0.71776800 0.85888400 0.93349300 1.0
F F8 1 0.14111600 0.85888400 0.93349300 1.0
F F9 1 0.19221733 0.80778267 0.73317367 1.0
F F10 1 0.61556533 0.80778267 0.73317367 1.0
F F11 1 0.19221733 0.38443467 0.73317367 1.0
F F12 1 0.80778267 0.61556533 0.26682633 1.0
F F13 1 0.38443467 0.19221733 0.26682633 1.0
F F14 1 0.80778267 0.19221733 0.26682633 1.0
F F15 1 0.85888400 0.14111600 0.06650700 1.0
F F16 1 0.28223200 0.14111600 0.06650700 1.0
F F17 1 0.85888400 0.71776800 0.06650700 1.0
F F18 1 0.47444933 0.94889867 0.60015967 1.0
F F19 1 0.05110133 0.52555067 0.60015967 1.0
F F20 1 0.47444933 0.52555067 0.60015967 1.0
F F21 1 0.52555067 0.47444933 0.39984033 1.0
F F22 1 0.94889867 0.47444933 0.39984033 1.0
F F23 1 0.52555067 0.05110133 0.39984033 1.0
|
[
[
3.235156675205847,
2.241460345776908,
5.458913807847239
],
[
0,
0,
0
],
[
0.48274360876086614,
0.33446622987613867,
1.5260450929793496
],
[
1.4527722156591272,
2.91955141250203,
3.031684219152076
],
[
3.2438341360042093,
0.3344662298761388,
3.031684219152076
],
[
3.226479214407485,
4.148454461677678,
7.886143396542407
],
[
5.017541134752568,
1.5633692790517861,
7.886143396542404
],
[
5.9875697416508284,
4.148454461677677,
9.39178252271513
]
] |
[
[
4.788140034619395,
0,
2.6110013078472396
],
[
1.6821733157922996,
4.482920691553817,
2.611001307847239
],
[
0,
0,
5.695825
]
] |
[
19,
15,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.086963
| 7.1313
| 0.005918
| 166
| 166
|
[
"F",
"K",
"P"
] |
mp-3323
|
mp-3323
|
SrZrO3
|
# generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19759400
_cell_length_b 4.19759400
_cell_length_c 4.19759400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrO3
_chemical_formula_sum 'Sr1 Zr1 O3'
_cell_volume 73.96074741
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SrZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19759400
_cell_length_b 4.19759400
_cell_length_c 4.19759400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZrO3
_chemical_formula_sum 'Sr1 Zr1 O3'
_cell_volume 73.96074741
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.098797,
2.098797,
2.0987970000000002
],
[
0,
0,
0
],
[
-1.2851425140550336e-16,
2.098797,
1.2851425140550336e-16
],
[
0,
0,
2.098797
],
[
2.098797,
0,
1.2851425140550336e-16
]
] |
[
[
4.197594,
0,
2.570285028110067e-16
],
[
-2.570285028110067e-16,
4.197594,
2.570285028110067e-16
],
[
0,
0,
4.197594
]
] |
[
38,
40,
8,
8,
8
] |
[
1,
1,
1
] | -3.607315
| 3.5794
| 0.054931
| 221
| 221
|
[
"Sr",
"Zr",
"O"
] |
mp-1217221
|
mp-1217221
|
Ti4FeCoS8
|
# generated using pymatgen
data_Ti4FeCoS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79692400
_cell_length_b 6.48046436
_cell_length_c 6.74825435
_cell_angle_alpha 105.07664347
_cell_angle_beta 89.98653413
_cell_angle_gamma 116.43070759
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4FeCoS8
_chemical_formula_sum 'Ti4 Fe1 Co1 S8'
_cell_volume 217.23151014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73695600 0.99018800 0.37286400 1
Ti Ti1 1 0.26304400 0.00981200 0.62713600 1
Ti Ti2 1 0.73659600 0.98896700 0.87094100 1
Ti Ti3 1 0.26340400 0.01103300 0.12905900 1
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
S S6 1 0.95456200 0.73571500 0.30585100 1
S S7 1 0.44292700 0.72899600 0.05780000 1
S S8 1 0.95475600 0.73334100 0.81091900 1
S S9 1 0.44504700 0.73083400 0.55804100 1
S S10 1 0.04524400 0.26665900 0.18908100 1
S S11 1 0.55707300 0.27100400 0.94220000 1
S S12 1 0.04543800 0.26428500 0.69414900 1
S S13 1 0.55495300 0.26916600 0.44195900 1
|
# generated using pymatgen
data_Ti4FeCoS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79692400
_cell_length_b 6.48046436
_cell_length_c 6.74825435
_cell_angle_alpha 105.07664347
_cell_angle_beta 89.98653413
_cell_angle_gamma 116.43070759
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4FeCoS8
_chemical_formula_sum 'Ti4 Fe1 Co1 S8'
_cell_volume 217.23151024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73695600 0.99018800 0.37286400 1.0
Ti Ti1 1 0.26304400 0.00981200 0.62713600 1.0
Ti Ti2 1 0.73659600 0.98896700 0.87094100 1.0
Ti Ti3 1 0.26340400 0.01103300 0.12905900 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.50000000 0.50000000 1.0
S S6 1 0.95456200 0.73571500 0.30585100 1.0
S S7 1 0.44292700 0.72899600 0.05780000 1.0
S S8 1 0.95475600 0.73334100 0.81091900 1.0
S S9 1 0.44504700 0.73083400 0.55804100 1.0
S S10 1 0.04524400 0.26665900 0.18908100 1.0
S S11 1 0.55707300 0.27100400 0.94220000 1.0
S S12 1 0.04543800 0.26428500 0.69414900 1.0
S S13 1 0.55495300 0.26916600 0.44195900 1.0
|
[
[
4.380703601176541,
5.498591323265562,
5.901531626050237
],
[
4.3003771530002695,
0.054486802570705456,
2.5337246446311457
],
[
4.3792689381665735,
5.4918110148739165,
2.538323668798107
],
[
4.301811816010237,
0.06126711096235154,
5.896932601883275
],
[
1.442078457138377,
2.776539062918134,
7.591074102885895
],
[
1.442078457138377,
2.776539062918134,
4.216946927885895
],
[
2.3853181296245007,
4.08548287334963,
5.924506183195706
],
[
5.33184860814474,
4.048171741422136,
7.587788670280544
],
[
2.3773465378850673,
4.072299865878895,
2.512176882654711
],
[
5.324860210012593,
4.0583782990174235,
4.215130483074194
],
[
6.303734216291742,
1.4807782599573733,
5.923079388026672
],
[
3.3492321460320698,
1.504906384414132,
0.847467600400839
],
[
6.295762624552309,
1.467595252486638,
2.510750087485678
],
[
3.356220544164217,
1.494699826818845,
4.220125787607189
]
] |
[
[
5.796923839900056,
0,
0.0013624149095919306
],
[
2.884156914276754,
5.553078125836268,
1.6856395057717908
],
[
0,
0,
6.74825435
]
] |
[
22,
22,
22,
22,
26,
27,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.41421
| 0
| 0.021315
| 2
| 2
|
[
"Co",
"Fe",
"S",
"Ti"
] |
mp-1214772
|
mp-1214772
|
Cs3(SeO4)2
|
# generated using pymatgen
data_Cs3(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42872607
_cell_length_b 6.42872607
_cell_length_c 8.62529302
_cell_angle_alpha 71.40723434
_cell_angle_beta 71.40723434
_cell_angle_gamma 60.05269740
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3(SeO4)2
_chemical_formula_sum 'Cs3 Se2 O8'
_cell_volume 287.16917066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cs Cs1 1 0.19880200 0.19880200 0.38834000 1
Cs Cs2 1 0.80119800 0.80119800 0.61166000 1
Se Se3 1 0.43017200 0.43017200 0.76780300 1
Se Se4 1 0.56982800 0.56982800 0.23219700 1
O O5 1 0.30114600 0.72958100 0.68944400 1
O O6 1 0.69885400 0.27041900 0.31055600 1
O O7 1 0.27041900 0.69885400 0.31055600 1
O O8 1 0.72958100 0.30114600 0.68944400 1
O O9 1 0.38745400 0.38745400 0.98018000 1
O O10 1 0.61254600 0.61254600 0.01982000 1
O O11 1 0.28856400 0.28856400 0.74096500 1
O O12 1 0.71143600 0.71143600 0.25903500 1
|
# generated using pymatgen
data_Cs3(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13192262
_cell_length_b 6.43384600
_cell_length_c 8.62529302
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.60847743
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3(SeO4)2
_chemical_formula_sum 'Cs6 Se4 O16'
_cell_volume 574.33834189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80119800 0.00000000 0.38834000 1.0
Cs Cs2 1 0.19880200 0.00000000 0.61166000 1.0
Cs Cs3 1 0.50000000 0.50000000 0.00000000 1.0
Cs Cs4 1 0.30119800 0.50000000 0.38834000 1.0
Cs Cs5 1 0.69880200 0.50000000 0.61166000 1.0
Se Se6 1 0.56982800 0.00000000 0.76780300 1.0
Se Se7 1 0.43017200 0.00000000 0.23219700 1.0
Se Se8 1 0.06982800 0.50000000 0.76780300 1.0
Se Se9 1 0.93017200 0.50000000 0.23219700 1.0
O O10 1 0.48463650 0.21421750 0.68944400 1.0
O O11 1 0.51536350 0.78578250 0.31055600 1.0
O O12 1 0.51536350 0.21421750 0.31055600 1.0
O O13 1 0.48463650 0.78578250 0.68944400 1.0
O O14 1 0.61254600 0.00000000 0.98018000 1.0
O O15 1 0.38745400 0.00000000 0.01982000 1.0
O O16 1 0.71143600 0.00000000 0.74096500 1.0
O O17 1 0.28856400 0.00000000 0.25903500 1.0
O O18 1 0.98463650 0.71421750 0.68944400 1.0
O O19 1 0.01536350 0.28578250 0.31055600 1.0
O O20 1 0.01536350 0.71421750 0.31055600 1.0
O O21 1 0.98463650 0.28578250 0.68944400 1.0
O O22 1 0.11254600 0.50000000 0.98018000 1.0
O O23 1 0.88745400 0.50000000 0.01982000 1.0
O O24 1 0.21143600 0.50000000 0.74096500 1.0
O O25 1 0.78856400 0.50000000 0.25903500 1.0
|
[
[
0,
0,
0
],
[
7.042240317056957,
4.377823142851567,
8.56023020330614
],
[
1.7473975964887054,
1.0862733012877928,
4.164528210632612
],
[
5.008581792999897,
3.1135951485710436,
4.33875732986227
],
[
3.781056120545764,
2.3505012955683164,
8.386001084076481
],
[
3.5321324699692918,
3.8186056563725677,
4.665387059508719
],
[
5.25750544357637,
1.645490787766792,
8.059371354430034
],
[
3.802211674138809,
3.9865009478116376,
8.059371354430034
],
[
4.987426239406852,
1.477595496327721,
4.66538705950872
],
[
5.384057545390741,
3.347010420471788,
2.682064436852006
],
[
3.405580368154921,
2.117086023667571,
10.042693977086746
],
[
6.253264838661272,
3.88735491783273,
5.150760039437911
],
[
2.5363730748843905,
1.5767415263066307,
7.573998374500844
]
] |
[
[
6.093202339826924,
0,
2.049732696969376
],
[
2.696435573718738,
5.4640964441393605,
2.049732696969376
],
[
0,
0,
8.62529302
]
] |
[
55,
55,
55,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.598415
| 0.4225
| 0
| 12
| 12
|
[
"Cs",
"O",
"Se"
] |
mp-19857
|
mp-19857
|
Ba(MnP)2
|
# generated using pymatgen
data_Ba(MnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98383405
_cell_length_b 6.98383405
_cell_length_c 6.98383405
_cell_angle_alpha 148.26985332
_cell_angle_beta 148.26985332
_cell_angle_gamma 45.48716532
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MnP)2
_chemical_formula_sum 'Ba1 Mn2 P2'
_cell_volume 93.90714328
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
P P3 1 0.65352000 0.65352000 0.00000000 1
P P4 1 0.34648000 0.34648000 0.00000000 1
|
# generated using pymatgen
data_Ba(MnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81838200
_cell_length_b 3.81838200
_cell_length_c 12.88160200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MnP)2
_chemical_formula_sum 'Ba2 Mn4 P4'
_cell_volume 187.81428633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
P P6 1 0.50000000 0.50000000 0.84648000 1.0
P P7 1 0.00000000 0.00000000 0.65352000 1.0
P P8 1 0.00000000 0.00000000 0.34648000 1.0
P P9 1 0.50000000 0.50000000 0.15352000 1.0
|
[
[
0,
0,
0
],
[
2.6805349120099478,
0.9152331793889944,
2.4480748467902953
],
[
0.6957393435923946,
2.7456995381669826,
2.4480748472473057
],
[
2.2064627515212423,
2.3924927495771824,
0.7799729264034536
],
[
1.1698115040810992,
1.268439967978795,
4.116176767634148
]
] |
[
[
3.672932696218724,
0,
-1.0438421784382101
],
[
-0.2966584406163821,
3.6609327175559767,
-1.04384217752419
],
[
0,
0,
6.98383405
]
] |
[
56,
25,
25,
15,
15
] |
[
1,
1,
1
] | -0.761952
| 0
| 0
| 139
| 139
|
[
"Ba",
"Mn",
"P"
] |
mp-1025187
|
mp-1025187
|
CdPPt5
|
# generated using pymatgen
data_CdPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98116100
_cell_length_b 3.98116100
_cell_length_c 7.15141300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPPt5
_chemical_formula_sum 'Cd1 P1 Pt5'
_cell_volume 113.34734234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
P P1 1 0.00000000 0.00000000 0.50000000 1
Pt Pt2 1 0.00000000 0.50000000 0.29906600 1
Pt Pt3 1 0.00000000 0.50000000 0.70093400 1
Pt Pt4 1 0.50000000 0.00000000 0.29906600 1
Pt Pt5 1 0.50000000 0.00000000 0.70093400 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CdPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98116100
_cell_length_b 3.98116100
_cell_length_c 7.15141300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPPt5
_chemical_formula_sum 'Cd1 P1 Pt5'
_cell_volume 113.34734234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
P P1 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.29906600 1.0
Pt Pt3 1 0.00000000 0.50000000 0.70093400 1.0
Pt Pt4 1 0.50000000 0.00000000 0.29906600 1.0
Pt Pt5 1 0.50000000 0.00000000 0.70093400 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9905804999999999,
1.9905805,
2.437758037770138e-16
],
[
0,
0,
3.5757065
],
[
-1.218879018885069e-16,
1.9905805,
2.138744480258
],
[
-1.218879018885069e-16,
1.9905805,
5.012668519741999
],
[
1.9905805,
0,
2.138744480258
],
[
1.9905805,
0,
5.012668519741999
],
[
0,
0,
0
]
] |
[
[
3.981161,
0,
2.437758037770138e-16
],
[
-2.437758037770138e-16,
3.981161,
2.437758037770138e-16
],
[
0,
0,
7.151413
]
] |
[
48,
15,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.337616
| 0
| 0
| 123
| 123
|
[
"Cd",
"P",
"Pt"
] |
mp-20521
|
mp-20521
|
ScInPt2
|
# generated using pymatgen
data_ScInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66898648
_cell_length_b 4.66898648
_cell_length_c 4.66898648
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInPt2
_chemical_formula_sum 'Sc1 In1 Pt2'
_cell_volume 71.97022339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.75000000 0.75000000 0.75000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ScInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60294400
_cell_length_b 6.60294400
_cell_length_c 6.60294400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInPt2
_chemical_formula_sum 'Sc4 In4 Pt8'
_cell_volume 287.88089389
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.695640601070724,
1.9061057486588888,
4.668986479999999
],
[
0,
0,
0
],
[
1.347820300535362,
0.9530528743294446,
2.3344932399999996
],
[
4.043460901606086,
2.8591586229883337,
7.00347972
]
] |
[
[
4.043460901606085,
0,
2.3344932399999996
],
[
1.3478203005353628,
3.8122114973177785,
2.3344932399999996
],
[
0,
0,
4.66898648
]
] |
[
21,
49,
78,
78
] |
[
1,
1,
1
] | -0.911439
| 0
| 0
| 225
| 225
|
[
"Sc",
"In",
"Pt"
] |
mp-7773
|
mp-7773
|
Na2AsAu
|
# generated using pymatgen
data_Na2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71730316
_cell_length_b 5.71730316
_cell_length_c 5.83694800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.64821775
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AsAu
_chemical_formula_sum 'Na4 As2 Au2'
_cell_volume 186.16549415
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02731800 0.66598600 0.25000000 1
Na Na1 1 0.97268200 0.33401400 0.75000000 1
Na Na2 1 0.66598600 0.02731800 0.25000000 1
Na Na3 1 0.33401400 0.97268200 0.75000000 1
As As4 1 0.79104200 0.79104200 0.75000000 1
As As5 1 0.20895800 0.20895800 0.25000000 1
Au Au6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Na2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14564800
_cell_length_b 8.92692200
_cell_length_c 5.83694800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AsAu
_chemical_formula_sum 'Na8 As4 Au4'
_cell_volume 372.33098819
_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 0.34665200 0.68066600 0.25000000 1.0
Na Na1 1 0.65334800 0.31933400 0.75000000 1.0
Na Na2 1 0.34665200 0.31933400 0.25000000 1.0
Na Na3 1 0.65334800 0.68066600 0.75000000 1.0
Na Na4 1 0.84665200 0.18066600 0.25000000 1.0
Na Na5 1 0.15334800 0.81933400 0.75000000 1.0
Na Na6 1 0.84665200 0.81933400 0.25000000 1.0
Na Na7 1 0.15334800 0.18066600 0.75000000 1.0
As As8 1 0.79104200 0.00000000 0.75000000 1.0
As As9 1 0.20895800 0.00000000 0.25000000 1.0
As As10 1 0.29104200 0.50000000 0.75000000 1.0
As As11 1 0.70895800 0.50000000 0.25000000 1.0
Au Au12 1 0.50000000 0.00000000 0.50000000 1.0
Au Au13 1 0.50000000 0.00000000 0.00000000 1.0
Au Au14 1 0.00000000 0.50000000 0.50000000 1.0
Au Au15 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
3.773444835895282,
0.15239511374579892,
4.377711
],
[
0.6919721530644483,
5.42616531329128,
1.4592370000000003
],
[
-0.6775533757815451,
3.7152431445607164,
4.377711
],
[
5.1429703647412754,
1.863317282476363,
1.4592370000000003
],
[
3.5323323857806836,
4.412875597324266,
1.4592370000000003
],
[
0.9330846031790476,
1.1656848297128142,
4.377711
],
[
2.232708494479865,
2.78928021351854,
2.9184740000000002
],
[
2.232708494479865,
2.78928021351854,
3.5008385073245243e-16
]
] |
[
[
5.71730316,
0,
3.500838507324524e-16
],
[
-1.2518861710402698,
5.57856042703708,
3.500838507324524e-16
],
[
0,
0,
5.836948
]
] |
[
11,
11,
11,
11,
33,
33,
79,
79
] |
[
1,
1,
1
] | -0.489472
| 0.5065
| 0
| 63
| 63
|
[
"As",
"Au",
"Na"
] |
mp-1188085
|
mp-1188085
|
DySiPt2
|
# generated using pymatgen
data_DySiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55503600
_cell_length_b 6.96498900
_cell_length_c 7.36034000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiPt2
_chemical_formula_sum 'Dy4 Si4 Pt8'
_cell_volume 284.77718257
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.36228000 0.75000000 0.02778000 1
Dy Dy1 1 0.13772000 0.75000000 0.52778000 1
Dy Dy2 1 0.63772000 0.25000000 0.97222000 1
Dy Dy3 1 0.86228000 0.25000000 0.47222000 1
Si Si4 1 0.63877900 0.75000000 0.38032800 1
Si Si5 1 0.86122100 0.75000000 0.88032800 1
Si Si6 1 0.36122100 0.25000000 0.61967200 1
Si Si7 1 0.13877900 0.25000000 0.11967200 1
Pt Pt8 1 0.90809800 0.55058800 0.18115900 1
Pt Pt9 1 0.59190200 0.94941200 0.68115900 1
Pt Pt10 1 0.09190200 0.05058800 0.81884100 1
Pt Pt11 1 0.40809800 0.44941200 0.31884100 1
Pt Pt12 1 0.09190200 0.44941200 0.81884100 1
Pt Pt13 1 0.40809800 0.05058800 0.31884100 1
Pt Pt14 1 0.90809800 0.94941200 0.18115900 1
Pt Pt15 1 0.59190200 0.55058800 0.68115900 1
|
# generated using pymatgen
data_DySiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55503600
_cell_length_b 6.96498900
_cell_length_c 7.36034000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySiPt2
_chemical_formula_sum 'Dy4 Si4 Pt8'
_cell_volume 284.77718257
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.36228000 0.75000000 0.97222000 1.0
Dy Dy1 1 0.13772000 0.75000000 0.47222000 1.0
Dy Dy2 1 0.63772000 0.25000000 0.02778000 1.0
Dy Dy3 1 0.86228000 0.25000000 0.52778000 1.0
Si Si4 1 0.63877900 0.75000000 0.61967200 1.0
Si Si5 1 0.86122100 0.75000000 0.11967200 1.0
Si Si6 1 0.36122100 0.25000000 0.38032800 1.0
Si Si7 1 0.13877900 0.25000000 0.88032800 1.0
Pt Pt8 1 0.90809800 0.55058800 0.81884100 1.0
Pt Pt9 1 0.59190200 0.94941200 0.31884100 1.0
Pt Pt10 1 0.09190200 0.05058800 0.18115900 1.0
Pt Pt11 1 0.40809800 0.44941200 0.68115900 1.0
Pt Pt12 1 0.09190200 0.44941200 0.18115900 1.0
Pt Pt13 1 0.40809800 0.05058800 0.68115900 1.0
Pt Pt14 1 0.90809800 0.94941200 0.81884100 1.0
Pt Pt15 1 0.59190200 0.55058800 0.31884100 1.0
|
[
[
2.0124784420799995,
5.22374175,
0.20447024520000043
],
[
0.7650395579199998,
5.22374175,
3.8846402452000004
],
[
3.54255755792,
1.74124725,
7.1558697548
],
[
4.7899964420800005,
1.74124725,
3.4756997548
],
[
3.5484403410439995,
5.22374175,
2.7993433915200003
],
[
4.7841136589560005,
5.22374175,
6.47951339152
],
[
2.0065956589560003,
1.74124725,
4.56099660848
],
[
0.770922341044,
1.74124725,
0.8808266084800002
],
[
5.044517081528,
3.8348393635319997,
1.3333918340600004
],
[
3.2880369184719997,
6.612644136468,
5.01356183406
],
[
0.510518918472,
0.352344863532,
6.02694816594
],
[
2.266999081528,
3.130149636468,
2.34677816594
],
[
0.5105189184719998,
3.130149636468,
6.02694816594
],
[
2.266999081528,
0.352344863532,
2.34677816594
],
[
5.044517081528,
6.612644136468,
1.3333918340600006
],
[
3.2880369184719997,
3.8348393635319997,
5.01356183406
]
] |
[
[
5.555036,
0,
3.4014785282741584e-16
],
[
-4.2648257424732622e-16,
6.964989,
4.2648257424732622e-16
],
[
0,
0,
7.36034
]
] |
[
66,
66,
66,
66,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.163786
| 0
| 0
| 62
| 62
|
[
"Dy",
"Pt",
"Si"
] |
mp-1112412
|
mp-1112412
|
Rb2TmCuCl6
|
# generated using pymatgen
data_Rb2TmCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32421770
_cell_length_b 7.32421770
_cell_length_c 7.32421770
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TmCuCl6
_chemical_formula_sum 'Rb2 Tm1 Cu1 Cl6'
_cell_volume 277.82334441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74851100 0.25148900 0.25148900 1
Cl Cl5 1 0.25148900 0.25148900 0.74851100 1
Cl Cl6 1 0.25148900 0.74851100 0.74851100 1
Cl Cl7 1 0.25148900 0.74851100 0.25148900 1
Cl Cl8 1 0.74851100 0.25148900 0.74851100 1
Cl Cl9 1 0.74851100 0.74851100 0.25148900 1
|
# generated using pymatgen
data_Rb2TmCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35800801
_cell_length_b 10.35800801
_cell_length_c 10.35800801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TmCuCl6
_chemical_formula_sum 'Rb8 Tm4 Cu4 Cl24'
_cell_volume 1111.29337928
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
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
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25148900 0.00000000 1.0
Cl Cl17 1 0.75148900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74851100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75148900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24851100 1.0
Cl Cl21 1 0.74851100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75148900 0.50000000 1.0
Cl Cl23 1 0.75148900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24851100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25148900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74851100 1.0
Cl Cl27 1 0.74851100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25148900 0.50000000 1.0
Cl Cl29 1 0.25148900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74851100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25148900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74851100 1.0
Cl Cl33 1 0.24851100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75148900 0.00000000 1.0
Cl Cl35 1 0.25148900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24851100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75148900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24851100 1.0
Cl Cl39 1 0.24851100 0.50000000 0.00000000 1.0
|
[
[
2.1143195303492113,
1.4950496775050834,
3.6621088500000005
],
[
6.342958591047633,
4.485149032515251,
10.986326550000003
],
[
0,
0,
0
],
[
4.2286390606984225,
2.990099355010167,
7.324217700000001
],
[
3.177775739085197,
4.476244516636029,
5.5040690351553
],
[
2.1269124174719716,
1.5039541933843035,
7.3242177
],
[
5.279502382311649,
1.5039541933843028,
9.144366364844702
],
[
3.177775739085197,
4.476244516636029,
9.1443663648447
],
[
5.279502382311649,
1.5039541933843028,
5.504069035155301
],
[
6.330365703924874,
4.476244516636029,
7.324217700000002
]
] |
[
[
6.342958591047633,
0,
3.6621088500000014
],
[
2.1143195303492113,
5.980198710020334,
3.662108850000001
],
[
0,
0,
7.3242177
]
] |
[
37,
37,
69,
29,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.139563
| 2.506
| 0.032932
| 225
| 225
|
[
"Cl",
"Cu",
"Rb",
"Tm"
] |
mp-1221802
|
mp-1221802
|
Mn2P2O7
|
# generated using pymatgen
data_Mn2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60700525
_cell_length_b 5.49577054
_cell_length_c 5.49571371
_cell_angle_alpha 104.67690414
_cell_angle_beta 97.74121925
_cell_angle_gamma 97.73665509
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2P2O7
_chemical_formula_sum 'Mn2 P2 O7'
_cell_volume 131.29604746
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000900 0.30969400 0.69034300 1
Mn Mn1 1 0.50000500 0.68877900 0.31121300 1
P P2 1 0.90743800 0.21298400 0.21740900 1
P P3 1 0.09256100 0.78258900 0.78700900 1
O O4 1 0.99999700 0.99206500 0.00793100 1
O O5 1 0.72497400 0.07781100 0.37543000 1
O O6 1 0.27502000 0.62456500 0.92218700 1
O O7 1 0.72545400 0.36651500 0.07665600 1
O O8 1 0.27454400 0.92334300 0.63348100 1
O O9 1 0.20555100 0.37156900 0.37251500 1
O O10 1 0.79444700 0.62748500 0.62842700 1
|
# generated using pymatgen
data_Mn2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71575182
_cell_length_b 8.70123000
_cell_length_c 4.60700525
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.73215420
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2P2O7
_chemical_formula_sum 'Mn4 P4 O14'
_cell_volume 262.59209553
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.80969400 0.00000000 1.0
Mn Mn1 1 0.50000000 0.18880150 0.00000000 1.0
Mn Mn2 1 0.00000000 0.30969400 0.00000000 1.0
Mn Mn3 1 0.00000000 0.68880150 0.00000000 1.0
P P4 1 0.21517800 0.99780600 0.40742900 1.0
P P5 1 0.78482200 0.99780600 0.59257100 1.0
P P6 1 0.71517800 0.49780600 0.40742900 1.0
P P7 1 0.28482200 0.49780600 0.59257100 1.0
O O8 1 0.50000000 0.49208550 0.50000000 1.0
O O9 1 0.22660200 0.85120900 0.22496500 1.0
O O10 1 0.77339800 0.85120900 0.77503500 1.0
O O11 1 0.22156700 0.14494800 0.22544500 1.0
O O12 1 0.77843300 0.14494800 0.77455500 1.0
O O13 1 0.37202350 0.99954550 0.70554200 1.0
O O14 1 0.62797650 0.99954550 0.29445800 1.0
O O15 1 0.00000000 0.99208550 0.50000000 1.0
O O16 1 0.72660200 0.35120900 0.22496500 1.0
O O17 1 0.27339800 0.35120900 0.77503500 1.0
O O18 1 0.72156700 0.64494800 0.22544500 1.0
O O19 1 0.27843300 0.64494800 0.77455500 1.0
O O20 1 0.87202350 0.49954550 0.70554200 1.0
O O21 1 0.12797650 0.49954550 0.29445800 1.0
|
[
[
1.992698009345905,
1.6207562378609,
3.052408046893843
],
[
1.6378815695088385,
3.604664154803105,
0.4409627352857882
],
[
3.943133443700416,
1.114632981473861,
0.33512838555605595
],
[
-0.309908134297713,
4.095610516933888,
3.1780185498942477
],
[
3.6364994324983773,
5.191884689769494,
-1.9583743678069254
],
[
3.2366945949753716,
0.40721700654256937,
1.5050182840446038
],
[
0.6709206514034379,
3.2686058486751213,
4.027732413138032
],
[
2.9686781894720453,
1.9181239304590585,
-0.5392625582405495
],
[
0.38911149768030234,
4.832234163190752,
2.0253481047632294
],
[
0.5905806260423105,
1.9445735937594422,
1.4022870161174856
],
[
3.0393821353983896,
3.2838874111676257,
2.086910311892791
]
] |
[
[
4.565019547495793,
0,
-0.6205593480956157
],
[
-0.9359330486800493,
5.233411812501695,
-1.392452497390155
],
[
0,
0,
5.49571371
]
] |
[
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.581774
| 2.8531
| 0.000234
| 5
| 5
|
[
"Mn",
"O",
"P"
] |
mp-1225155
|
mp-1225155
|
EuSiNi2Ge
|
# generated using pymatgen
data_EuSiNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74762081
_cell_length_b 5.74762081
_cell_length_c 5.74762081
_cell_angle_alpha 138.44444614
_cell_angle_beta 138.44444614
_cell_angle_gamma 60.22298612
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSiNi2Ge
_chemical_formula_sum 'Eu1 Si1 Ni2 Ge1'
_cell_volume 82.67932106
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99899000 0.99899000 0.00000000 1
Si Si1 1 0.36357700 0.36357700 0.00000000 1
Ni Ni2 1 0.75454400 0.25454400 0.50000000 1
Ni Ni3 1 0.25454400 0.75454400 0.50000000 1
Ge Ge4 1 0.62834400 0.62834400 0.00000000 1
|
# generated using pymatgen
data_EuSiNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07787200
_cell_length_b 4.07787200
_cell_length_c 9.94396801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSiNi2Ge
_chemical_formula_sum 'Eu2 Si2 Ni4 Ge2'
_cell_volume 165.35864253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.49899000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.99899000 1.0
Si Si2 1 0.00000000 0.00000000 0.36357700 1.0
Si Si3 1 0.50000000 0.50000000 0.86357700 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25454400 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25454400 1.0
Ni Ni6 1 0.00000000 0.50000000 0.75454400 1.0
Ni Ni7 1 0.50000000 0.00000000 0.75454400 1.0
Ge Ge8 1 0.50000000 0.50000000 0.12834400 1.0
Ge Ge9 1 0.00000000 0.00000000 0.62834400 1.0
|
[
[
3.260493786373043,
3.769135605171057,
2.845728655315974
],
[
1.1866390548135137,
1.3717564899761532,
3.127502996577729
],
[
2.737108630398757,
0.9603808381291722,
1.4662960151875382
],
[
0.5563429095602026,
2.8468539785865623,
1.4662960150378554
],
[
2.0507829985333026,
2.3707081579351166,
-0.3425821445133579
]
] |
[
[
3.812660828083394,
0,
-1.4466020482431068
],
[
-0.548870613593716,
3.772946280914781,
-1.4466020485424729
],
[
0,
0,
5.74762081
]
] |
[
63,
14,
28,
28,
32
] |
[
1,
1,
1
] | -0.621996
| 0
| 0
| 107
| 107
|
[
"Eu",
"Ge",
"Ni",
"Si"
] |
mp-1223974
|
mp-1223974
|
Hg2IBr3
|
# generated using pymatgen
data_Hg2IBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43688746
_cell_length_b 4.43688746
_cell_length_c 13.46992252
_cell_angle_alpha 88.82991637
_cell_angle_beta 88.82991637
_cell_angle_gamma 71.04801637
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2IBr3
_chemical_formula_sum 'Hg2 I1 Br3'
_cell_volume 250.71504472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.83980900 0.83980900 0.43667100 1
Hg Hg1 1 0.16453100 0.16453100 0.93315500 1
I I2 1 0.57486700 0.57486700 0.30497200 1
Br Br3 1 0.42029100 0.42029100 0.80931800 1
Br Br4 1 0.09034800 0.09034800 0.56036000 1
Br Br5 1 0.91015300 0.91015300 0.05856400 1
|
# generated using pymatgen
data_Hg2IBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22211800
_cell_length_b 5.15605400
_cell_length_c 13.46992252
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.43772598
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg2IBr3
_chemical_formula_sum 'Hg4 I2 Br6'
_cell_volume 501.43008984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.16019100 0.00000000 0.43667100 1.0
Hg Hg1 1 0.83546900 0.00000000 0.93315500 1.0
Hg Hg2 1 0.66019100 0.50000000 0.43667100 1.0
Hg Hg3 1 0.33546900 0.50000000 0.93315500 1.0
I I4 1 0.42513300 0.00000000 0.30497200 1.0
I I5 1 0.92513300 0.50000000 0.30497200 1.0
Br Br6 1 0.57970900 0.00000000 0.80931800 1.0
Br Br7 1 0.90965200 0.00000000 0.56036000 1.0
Br Br8 1 0.08984700 0.00000000 0.05856400 1.0
Br Br9 1 0.07970900 0.50000000 0.80931800 1.0
Br Br10 1 0.40965200 0.50000000 0.56036000 1.0
Br Br11 1 0.58984700 0.50000000 0.05856400 1.0
|
[
[
0.9411870533579321,
0.6721490130313715,
7.617025548171529
],
[
4.908719005948512,
3.50556313256242,
1.051788938072806
],
[
2.497828689222352,
1.7838250985203035,
9.43900994518185
],
[
3.406025341717534,
2.432414007000413,
2.673518495313185
],
[
5.344574198682508,
3.81682924759826,
6.086751106093345
],
[
0.527887541641229,
0.37699104427732855,
12.697350789967574
]
] |
[
[
4.435962289309399,
0,
0.09060298300918634
],
[
1.439443029078851,
4.195922449022549,
0.09060298300918636
],
[
0,
0,
13.46992252
]
] |
[
80,
80,
53,
35,
35,
35
] |
[
1,
1,
1
] | -0.756102
| 2.568
| 0.008625
| 8
| 8
|
[
"Br",
"Hg",
"I"
] |
mp-861727
|
mp-861727
|
PuBr2
|
# generated using pymatgen
data_PuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23898000
_cell_length_b 7.23898000
_cell_length_c 4.24412300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuBr2
_chemical_formula_sum 'Pu2 Br4'
_cell_volume 222.40406218
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.29459300 0.29459300 0.00000000 1
Br Br3 1 0.70540700 0.70540700 0.00000000 1
Br Br4 1 0.20540700 0.79459300 0.50000000 1
Br Br5 1 0.79459300 0.20540700 0.50000000 1
|
# generated using pymatgen
data_PuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23898000
_cell_length_b 7.23898000
_cell_length_c 4.24412300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuBr2
_chemical_formula_sum 'Pu2 Br4'
_cell_volume 222.40406218
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Pu Pu1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.29459300 0.29459300 0.00000000 1.0
Br Br3 1 0.70540700 0.70540700 0.00000000 1.0
Br Br4 1 0.79459300 0.20540700 0.50000000 1.0
Br Br5 1 0.20540700 0.79459300 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1220615,
3.61949,
3.61949
],
[
-1.3058120017834067e-16,
2.1325528351399994,
2.13255283514
],
[
-3.126784841262445e-16,
5.1064271648599995,
5.1064271648599995
],
[
2.1220615,
1.48693716486,
5.75204283514
],
[
2.1220614999999996,
5.75204283514,
1.4869371648600005
]
] |
[
[
4.244123,
0,
2.598775823568831e-16
],
[
-4.4325968430458533e-16,
7.23898,
4.4325968430458533e-16
],
[
0,
0,
7.23898
]
] |
[
94,
94,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.791474
| 0
| 0
| 136
| 136
|
[
"Br",
"Pu"
] |
mp-1103863
|
mp-1103863
|
Ho3Pt4
|
# generated using pymatgen
data_Ho3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85260059
_cell_length_b 7.85260059
_cell_length_c 7.85260028
_cell_angle_alpha 114.32571164
_cell_angle_beta 114.32571164
_cell_angle_gamma 114.32571914
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Pt4
_chemical_formula_sum 'Ho6 Pt8'
_cell_volume 286.94391311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97351100 0.59619900 0.71935000 1
Ho Ho1 1 0.71935000 0.97351100 0.59619900 1
Ho Ho2 1 0.59619900 0.71935000 0.97351100 1
Ho Ho3 1 0.02648900 0.40380100 0.28065000 1
Ho Ho4 1 0.28065000 0.02648900 0.40380100 1
Ho Ho5 1 0.40380100 0.28065000 0.02648900 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.50000000 0.50000000 1
Pt Pt8 1 0.93871900 0.77433900 0.44714500 1
Pt Pt9 1 0.44714500 0.93871900 0.77433900 1
Pt Pt10 1 0.77433900 0.44714500 0.93871900 1
Pt Pt11 1 0.06128100 0.22566100 0.55285500 1
Pt Pt12 1 0.55285500 0.06128100 0.22566100 1
Pt Pt13 1 0.22566100 0.55285500 0.06128100 1
|
# generated using pymatgen
data_Ho3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.19574959
_cell_length_b 13.19574959
_cell_length_c 5.70846730
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Pt4
_chemical_formula_sum 'Ho18 Pt24'
_cell_volume 860.83175700
_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
Ho Ho0 1 0.87715767 0.37700333 0.09635333 1.0
Ho Ho1 1 0.95633000 0.16682100 0.76302000 1.0
Ho Ho2 1 0.16651233 0.45617567 0.42968667 1.0
Ho Ho3 1 0.78950900 0.95633000 0.23698000 1.0
Ho Ho4 1 0.71033667 0.16651233 0.57031333 1.0
Ho Ho5 1 0.50015433 0.87715767 0.90364667 1.0
Ho Ho6 1 0.54382433 0.71033667 0.42968667 1.0
Ho Ho7 1 0.62299667 0.50015433 0.09635333 1.0
Ho Ho8 1 0.83317900 0.78950900 0.76302000 1.0
Ho Ho9 1 0.45617567 0.28966333 0.57031333 1.0
Ho Ho10 1 0.37700333 0.49984567 0.90364667 1.0
Ho Ho11 1 0.16682100 0.21049100 0.23698000 1.0
Ho Ho12 1 0.21049100 0.04367000 0.76302000 1.0
Ho Ho13 1 0.28966333 0.83348767 0.42968667 1.0
Ho Ho14 1 0.49984567 0.12284233 0.09635333 1.0
Ho Ho15 1 0.12284233 0.62299667 0.90364667 1.0
Ho Ho16 1 0.04367000 0.83317900 0.23698000 1.0
Ho Ho17 1 0.83348767 0.54382433 0.57031333 1.0
Pt Pt18 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt19 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt20 1 0.55198467 0.93958933 0.38673433 1.0
Pt Pt21 1 0.72707733 0.94572867 0.72006767 1.0
Pt Pt22 1 0.72093800 0.11468200 0.05340100 1.0
Pt Pt23 1 0.11468200 0.39374400 0.94659900 1.0
Pt Pt24 1 0.93958933 0.38760467 0.61326567 1.0
Pt Pt25 1 0.94572867 0.21865133 0.27993233 1.0
Pt Pt26 1 0.66666667 0.33333333 0.33333333 1.0
Pt Pt27 1 0.66666667 0.33333333 0.83333333 1.0
Pt Pt28 1 0.21865133 0.27292267 0.72006767 1.0
Pt Pt29 1 0.39374400 0.27906200 0.05340100 1.0
Pt Pt30 1 0.38760467 0.44801533 0.38673433 1.0
Pt Pt31 1 0.78134867 0.72707733 0.27993233 1.0
Pt Pt32 1 0.60625600 0.72093800 0.94659900 1.0
Pt Pt33 1 0.61239533 0.55198467 0.61326567 1.0
Pt Pt34 1 0.33333333 0.66666667 0.66666667 1.0
Pt Pt35 1 0.33333333 0.66666667 0.16666667 1.0
Pt Pt36 1 0.88531800 0.60625600 0.05340100 1.0
Pt Pt37 1 0.06041067 0.61239533 0.38673433 1.0
Pt Pt38 1 0.05427133 0.78134867 0.72006767 1.0
Pt Pt39 1 0.44801533 0.06041067 0.61326567 1.0
Pt Pt40 1 0.27292267 0.05427133 0.27993233 1.0
Pt Pt41 1 0.27906200 0.88531800 0.94659900 1.0
|
[
[
-0.8738083391294483,
5.785339735610767,
-1.2287047759679617
],
[
1.1915457840996255,
2.4894572569767077,
-0.8119865541537464
],
[
-1.918649044773979,
4.920952185687843,
2.4405357762497655
],
[
3.6429774895778957,
0.8125348535268918,
4.463373890370897
],
[
1.5776233663488222,
4.10841733216095,
4.046655668556682
],
[
4.687818195222428,
1.6769224034498167,
0.7941333381531706
],
[
0,
0,
0
],
[
2.769168968357058,
1.1225803043656779e-16,
-0.6916306484268329
],
[
2.155842408148674,
2.1587849783183066,
2.0370266836928588
],
[
0.7945909120504938,
1.0845586249624477,
4.4394135810644055
],
[
-1.0685225222261303,
3.3545309858569037,
4.8324320491855195
],
[
0.6133267422997739,
4.439089610819352,
1.197642430710077
],
[
1.9745782383979533,
5.51331596417521,
-1.2047444666614695
],
[
3.8376916726745787,
3.243343603280755,
-1.597762934782584
]
] |
[
[
5.5383379367141155,
0,
-1.3832612968536657
],
[
-2.769168786265668,
6.597874589137659,
-3.2346701787433982
],
[
0,
0,
7.85260059
]
] |
[
67,
67,
67,
67,
67,
67,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.241303
| 0
| 0
| 148
| 148
|
[
"Ho",
"Pt"
] |
mp-1227095
|
mp-1227095
|
CaPdF4
|
# generated using pymatgen
data_CaPdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53127500
_cell_length_b 5.52178700
_cell_length_c 5.55946980
_cell_angle_alpha 87.76431319
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPdF4
_chemical_formula_sum 'Ca2 Pd2 F8'
_cell_volume 169.67098099
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.82435900 0.16652300 0.31573500 1
F F5 1 0.32435900 0.83347700 0.18426500 1
F F6 1 0.15878600 0.33699100 0.85008600 1
F F7 1 0.65878600 0.66300900 0.64991400 1
F F8 1 0.17564100 0.83347700 0.68426500 1
F F9 1 0.67564100 0.16652300 0.81573500 1
F F10 1 0.84121400 0.66300900 0.14991400 1
F F11 1 0.34121400 0.33699100 0.35008600 1
|
# generated using pymatgen
data_CaPdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52178700
_cell_length_b 5.53127500
_cell_length_c 5.55946980
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.23568681
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPdF4
_chemical_formula_sum 'Ca2 Pd2 F8'
_cell_volume 169.67098105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.16652300 0.17564100 0.68426500 1.0
F F5 1 0.83347700 0.67564100 0.81573500 1.0
F F6 1 0.33699100 0.84121400 0.14991400 1.0
F F7 1 0.66300900 0.34121400 0.35008600 1.0
F F8 1 0.83347700 0.82435900 0.31573500 1.0
F F9 1 0.16652300 0.32435900 0.18426500 1.0
F F10 1 0.66300900 0.15878600 0.85008600 1.0
F F11 1 0.33699100 0.65878600 0.64991400 1.0
|
[
[
2.758791942782456,
2.7656375,
-0.10770299336996748
],
[
2.758791942782456,
4.245747301509313e-33,
2.672031906630032
],
[
-1.693464555988444e-16,
2.7656375,
2.7797349
],
[
0,
0,
0
],
[
0.9188046213759256,
4.559756327724999,
3.7682805515671056
],
[
4.598779264188987,
1.794118827725,
4.355518161692959
],
[
1.8593761111804052,
0.8782890321500002,
0.7608524767197224
],
[
3.6582077743845063,
3.64392653215,
1.8034764365403424
],
[
4.598779264188987,
0.971518672275,
1.5757832616929581
],
[
0.9188046213759257,
3.737156172275,
0.9885456515671059
],
[
3.6582077743845063,
4.65298596785,
4.583211336540343
],
[
1.859376111180405,
1.88734846785,
3.5405873767197225
]
] |
[
[
5.517583885564912,
0,
-0.2154059867399353
],
[
-3.386929111976888e-16,
5.531275,
3.386929111976888e-16
],
[
0,
0,
5.5594698
]
] |
[
20,
20,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.769116
| 0
| 0.067242
| 14
| 14
|
[
"Ca",
"F",
"Pd"
] |
mp-5784
|
mp-5784
|
Na2GeO3
|
# generated using pymatgen
data_Na2GeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32424899
_cell_length_b 6.32424899
_cell_length_c 4.99944800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.10781550
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2GeO3
_chemical_formula_sum 'Na4 Ge2 O6'
_cell_volume 172.98074165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17234000 0.50645500 0.49816800 1
Na Na1 1 0.50645500 0.17234000 0.49816800 1
Na Na2 1 0.82766000 0.49354500 0.99816800 1
Na Na3 1 0.49354500 0.82766000 0.99816800 1
Ge Ge4 1 0.83615300 0.83615300 0.46565600 1
Ge Ge5 1 0.16384700 0.16384700 0.96565600 1
O O6 1 0.10455000 0.10455000 0.60307400 1
O O7 1 0.89545000 0.89545000 0.10307400 1
O O8 1 0.84082300 0.56758700 0.52516700 1
O O9 1 0.15917700 0.43241300 0.02516700 1
O O10 1 0.56758700 0.84082300 0.52516700 1
O O11 1 0.43241300 0.15917700 0.02516700 1
|
# generated using pymatgen
data_Na2GeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31394000
_cell_length_b 10.95986600
_cell_length_c 4.99944800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2GeO3
_chemical_formula_sum 'Na8 Ge4 O12'
_cell_volume 345.96148349
_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 0.33939750 0.83294250 0.99816800 1.0
Na Na1 1 0.83939750 0.66705750 0.99816800 1.0
Na Na2 1 0.16060250 0.66705750 0.49816800 1.0
Na Na3 1 0.66060250 0.83294250 0.49816800 1.0
Na Na4 1 0.83939750 0.33294250 0.99816800 1.0
Na Na5 1 0.33939750 0.16705750 0.99816800 1.0
Na Na6 1 0.66060250 0.16705750 0.49816800 1.0
Na Na7 1 0.16060250 0.33294250 0.49816800 1.0
Ge Ge8 1 0.83615300 0.00000000 0.96565600 1.0
Ge Ge9 1 0.16384700 0.00000000 0.46565600 1.0
Ge Ge10 1 0.33615300 0.50000000 0.96565600 1.0
Ge Ge11 1 0.66384700 0.50000000 0.46565600 1.0
O O12 1 0.10455000 0.00000000 0.10307400 1.0
O O13 1 0.89545000 0.00000000 0.60307400 1.0
O O14 1 0.20420500 0.63661800 0.02516700 1.0
O O15 1 0.29579500 0.86338200 0.52516700 1.0
O O16 1 0.70420500 0.86338200 0.02516700 1.0
O O17 1 0.79579500 0.63661800 0.52516700 1.0
O O18 1 0.60455000 0.50000000 0.10307400 1.0
O O19 1 0.39545000 0.50000000 0.60307400 1.0
O O20 1 0.70420500 0.13661800 0.02516700 1.0
O O21 1 0.79579500 0.36338200 0.52516700 1.0
O O22 1 0.20420500 0.36338200 0.02516700 1.0
O O23 1 0.29579500 0.13661800 0.52516700 1.0
|
[
[
2.5088829887360014,
4.528128116707359,
-0.49561212533567317
],
[
2.5088829887360005,
2.7001848480781163,
2.6556556074751887
],
[
0.00915898873599953,
0.9428721934530442,
3.668037206206897
],
[
0.009158988736000231,
2.7708154620822865,
0.5167694733960351
],
[
2.6714250421120003,
0.8964069878188514,
5.807832097960977
],
[
0.1717010421120014,
4.574593322341551,
3.6888419729102466
],
[
1.9844108968480019,
4.899007227733133,
3.5019482705706375
],
[
4.484134896848,
0.5719930824272698,
5.994725800300587
],
[
2.373902892184,
0.8708574163704019,
4.094538618584969
],
[
4.873626892184002,
4.60014289379,
-0.9221135377137447
],
[
2.3739028921840006,
2.36573165711739,
0.365122865013539
],
[
4.873626892184001,
3.105268653043013,
2.807302215857685
]
] |
[
[
4.999448,
0,
3.0612789953518185e-16
],
[
2.094610053929975e-15,
5.471000310160403,
-3.1518239091287765
],
[
0,
0,
6.32424899
]
] |
[
11,
11,
11,
11,
32,
32,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.139359
| 2.9833
| 0
| 36
| 36
|
[
"Na",
"Ge",
"O"
] |
mp-1025273
|
mp-1025273
|
Cs2YbH4
|
# generated using pymatgen
data_Cs2YbH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39280267
_cell_length_b 8.39280267
_cell_length_c 8.39280267
_cell_angle_alpha 148.06479147
_cell_angle_beta 148.06479147
_cell_angle_gamma 45.78972964
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YbH4
_chemical_formula_sum 'Cs2 Yb1 H4'
_cell_volume 164.85652051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35323000 0.35323000 0.00000000 1
Cs Cs1 1 0.64677000 0.64677000 0.00000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.15078100 0.15078100 0.00000000 1
H H4 1 0.84921900 0.84921900 0.00000000 1
H H5 1 0.50000000 0.00000000 0.50000000 1
H H6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Cs2YbH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61761600
_cell_length_b 4.61761600
_cell_length_c 15.46324001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YbH4
_chemical_formula_sum 'Cs4 Yb2 H8'
_cell_volume 329.71304160
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64677000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.85323000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.14677000 1.0
Cs Cs3 1 0.00000000 0.00000000 0.35323000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.50000000 0.50000000 0.50000000 1.0
H H6 1 0.00000000 0.00000000 0.84921900 1.0
H H7 1 0.50000000 0.50000000 0.65078100 1.0
H H8 1 0.50000000 0.00000000 0.00000000 1.0
H H9 1 0.00000000 0.50000000 0.00000000 1.0
H H10 1 0.50000000 0.50000000 0.34921900 1.0
H H11 1 0.00000000 0.00000000 0.15078100 1.0
H H12 1 0.00000000 0.50000000 0.50000000 1.0
H H13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.4397609813386585,
1.562884596566925,
5.031779099691597
],
[
2.636226282876325,
2.8616676684358353,
0.8204684799802792
],
[
0,
0,
0
],
[
0.6145814356855994,
0.6671384150693811,
2.1478829216957753
],
[
3.461405828529384,
3.757413849933379,
3.704364657976101
],
[
2.219728165185737,
2.3478319740777905e-17,
-0.6351387724362335
],
[
4.257721797293229,
2.21227613250138,
6.487386352399705
]
] |
[
[
4.439456330371474,
0,
-1.270277544872467
],
[
-0.36346906615649044,
4.42455226500276,
-1.2702775454556559
],
[
0,
0,
8.39280267
]
] |
[
55,
55,
70,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.409605
| 3.127
| 0.026791
| 139
| 139
|
[
"Cs",
"Yb",
"H"
] |
mp-11549
|
mp-11549
|
VPd2
|
# generated using pymatgen
data_VPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78501066
_cell_length_b 4.78501066
_cell_length_c 4.78501066
_cell_angle_alpha 146.64745571
_cell_angle_beta 133.05093147
_cell_angle_gamma 58.80504279
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPd2
_chemical_formula_sum 'V1 Pd2'
_cell_volume 43.64207061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.66195100 0.66195100 0.00000000 1
Pd Pd2 1 0.33804900 0.33804900 0.00000000 1
|
# generated using pymatgen
data_VPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74625000
_cell_length_b 3.81213600
_cell_length_c 8.33732800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPd2
_chemical_formula_sum 'V2 Pd4'
_cell_volume 87.28414115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.00000000 0.33804900 1.0
Pd Pd3 1 0.50000000 0.50000000 0.16195100 1.0
Pd Pd4 1 0.50000000 0.50000000 0.83804900 1.0
Pd Pd5 1 0.00000000 0.00000000 0.66195100 1.0
|
[
[
0,
0,
0
],
[
0.7355441383535685,
1.1719877512170946,
2.4553902383333104
],
[
1.4403065174790723,
2.294929030720123,
0.02301428210890394
]
] |
[
[
2.630746616208177,
0,
-0.7880744261300051
],
[
-0.4548959603755375,
3.4669167819372175,
-1.5185317134277811
],
[
0,
0,
4.78501066
]
] |
[
23,
46,
46
] |
[
1,
1,
1
] | -0.280054
| 0
| 0
| 71
| 71
|
[
"V",
"Pd"
] |
mp-1094998
|
mp-1094998
|
CaMg
|
# generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03624200
_cell_length_b 4.03624200
_cell_length_c 3.84063500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca1 Mg1'
_cell_volume 62.56874296
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03624200
_cell_length_b 4.03624200
_cell_length_c 3.84063500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg
_chemical_formula_sum 'Ca1 Mg1'
_cell_volume 62.56874296
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.9203175,
0,
1.1758553398608237e-16
],
[
-1.2357427114710276e-16,
2.018121,
2.018121
]
] |
[
[
3.840635,
0,
2.3517106797216475e-16
],
[
-2.471485422942055e-16,
4.036242,
2.471485422942055e-16
],
[
0,
0,
4.036242
]
] |
[
20,
12
] |
[
1,
1,
1
] | -0.078754
| 0
| 0.000808
| 123
| 123
|
[
"Ca",
"Mg"
] |
mp-999138
|
mp-999138
|
SmTlS2
|
# generated using pymatgen
data_SmTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90160609
_cell_length_b 7.90160609
_cell_length_c 7.90160646
_cell_angle_alpha 30.29918117
_cell_angle_beta 30.29918117
_cell_angle_gamma 30.29917970
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTlS2
_chemical_formula_sum 'Sm1 Tl1 S2'
_cell_volume 111.27949279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.73373100 0.73373100 0.73373100 1
S S3 1 0.26626900 0.26626900 0.26626900 1
|
# generated using pymatgen
data_SmTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13001215
_cell_length_b 4.13001215
_cell_length_c 22.59972178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTlS2
_chemical_formula_sum 'Sm3 Tl3 S6'
_cell_volume 333.83847069
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.66666667 0.33333333 0.33333333 1.0
Sm Sm2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.66666667 0.33333333 0.83333333 1.0
Tl Tl4 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl5 1 1.00000000 1.00000000 0.50000000 1.0
S S6 1 0.00000000 0.00000000 0.73373100 1.0
S S7 1 0.33333333 0.66666667 0.93293567 1.0
S S8 1 0.66666667 0.33333333 0.06706433 1.0
S S9 1 0.00000000 0.00000000 0.26626900 1.0
S S10 1 0.33333333 0.66666667 0.40039767 1.0
S S11 1 0.66666667 0.33333333 0.59960233 1.0
|
[
[
0,
0,
0
],
[
2.9168033705789664,
1.7663633403642705,
5.030141176635029
],
[
4.280298107796551,
2.592071080177633,
7.895745973338149
],
[
1.5533086333613815,
0.9406556005509077,
2.1645363799319055
]
] |
[
[
3.9864810463708444,
0,
1.0793379466350288
],
[
1.8471256947870887,
3.5327266807285413,
1.0793379466350288
],
[
0,
0,
7.90160646
]
] |
[
62,
81,
16,
16
] |
[
1,
1,
1
] | -1.716782
| 1.7767
| 0
| 166
| 166
|
[
"S",
"Sm",
"Tl"
] |
mp-675180
|
mp-675180
|
ErCuSe2
|
# generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11808952
_cell_length_b 4.11808952
_cell_length_c 6.22269000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999228
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuSe2
_chemical_formula_sum 'Er1 Cu1 Se2'
_cell_volume 91.39036202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.49319800 1
Cu Cu1 1 0.66666700 0.33333300 0.85716400 1
Se Se2 1 0.33333300 0.66666700 0.76722000 1
Se Se3 1 0.66666700 0.33333300 0.25441800 1
|
# generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11808952
_cell_length_b 4.11808952
_cell_length_c 6.22269000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuSe2
_chemical_formula_sum 'Er1 Cu1 Se2'
_cell_volume 91.39035494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.49319800 1.0
Cu Cu1 1 0.66666667 0.33333333 0.85716400 1.0
Se Se2 1 0.33333333 0.66666667 0.76722000 1.0
Se Se3 1 0.66666667 0.33333333 0.25441800 1.0
|
[
[
0,
0,
3.15367173738
],
[
-3.7444454946062217e-16,
2.377580000440807,
0.888824148840001
],
[
2.0590450002653133,
1.188790000220403,
1.4485177782000007
],
[
-3.7444454946062217e-16,
2.377580000440807,
4.63952565558
]
] |
[
[
4.118090000530627,
0,
1.1665599541010727e-15
],
[
-2.059045000265314,
3.5663700006612102,
2.52160257463513e-16
],
[
0,
0,
6.22269
]
] |
[
68,
29,
34,
34
] |
[
1,
1,
1
] | -1.431497
| 1.0459
| 0.01774
| 156
| 156
|
[
"Er",
"Cu",
"Se"
] |
mp-17639
|
mp-17639
|
Y2Zn17
|
# generated using pymatgen
data_Y2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80347187
_cell_length_b 6.80347187
_cell_length_c 6.80347220
_cell_angle_alpha 82.52193719
_cell_angle_beta 82.52193719
_cell_angle_gamma 82.52194046
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Zn17
_chemical_formula_sum 'Y2 Zn17'
_cell_volume 307.52021495
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66509900 0.66509900 0.66509900 1
Y Y1 1 0.33490100 0.33490100 0.33490100 1
Zn Zn2 1 0.35174700 0.35174700 0.83813200 1
Zn Zn3 1 0.83813200 0.35174700 0.35174700 1
Zn Zn4 1 0.09979800 0.09979800 0.09979800 1
Zn Zn5 1 0.90020200 0.90020200 0.90020200 1
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1
Zn Zn7 1 0.00000000 0.50000000 0.00000000 1
Zn Zn8 1 0.50000000 0.00000000 0.00000000 1
Zn Zn9 1 0.29690100 0.70309900 0.00000000 1
Zn Zn10 1 0.70309900 0.00000000 0.29690100 1
Zn Zn11 1 0.00000000 0.29690100 0.70309900 1
Zn Zn12 1 0.70309900 0.29690100 0.00000000 1
Zn Zn13 1 0.29690100 0.00000000 0.70309900 1
Zn Zn14 1 0.00000000 0.70309900 0.29690100 1
Zn Zn15 1 0.16186800 0.64825300 0.64825300 1
Zn Zn16 1 0.64825300 0.64825300 0.16186800 1
Zn Zn17 1 0.64825300 0.16186800 0.64825300 1
Zn Zn18 1 0.35174700 0.83813200 0.35174700 1
|
# generated using pymatgen
data_Y2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97363996
_cell_length_b 8.97363996
_cell_length_c 13.22899985
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Zn17
_chemical_formula_sum 'Y6 Zn51'
_cell_volume 922.56064624
_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
Y Y0 1 0.33333333 0.66666667 0.33176567 1.0
Y Y1 1 0.33333333 0.66666667 0.00156767 1.0
Y Y2 1 0.00000000 0.00000000 0.66509900 1.0
Y Y3 1 0.00000000 0.00000000 0.33490100 1.0
Y Y4 1 0.66666667 0.33333333 0.99843233 1.0
Y Y5 1 0.66666667 0.33333333 0.66823433 1.0
Zn Zn6 1 0.17120500 0.34241000 0.18054200 1.0
Zn Zn7 1 0.65759000 0.82879500 0.18054200 1.0
Zn Zn8 1 0.33333333 0.66666667 0.76646467 1.0
Zn Zn9 1 0.33333333 0.66666667 0.56686867 1.0
Zn Zn10 1 0.16666667 0.33333333 0.83333333 1.0
Zn Zn11 1 0.83333333 0.16666667 0.16666667 1.0
Zn Zn12 1 0.33333333 0.16666667 0.16666667 1.0
Zn Zn13 1 0.96356767 0.33333333 0.33333333 1.0
Zn Zn14 1 0.70309900 0.70309900 0.00000000 1.0
Zn Zn15 1 0.00000000 0.29690100 0.00000000 1.0
Zn Zn16 1 0.36976567 0.33333333 0.33333333 1.0
Zn Zn17 1 0.29690100 0.29690100 0.00000000 1.0
Zn Zn18 1 0.00000000 0.70309900 0.00000000 1.0
Zn Zn19 1 0.00907667 0.50453833 0.15279133 1.0
Zn Zn20 1 0.49546167 0.99092333 0.15279133 1.0
Zn Zn21 1 0.49546167 0.50453833 0.15279133 1.0
Zn Zn22 1 0.17120500 0.82879500 0.18054200 1.0
Zn Zn23 1 0.83787167 0.67574333 0.51387533 1.0
Zn Zn24 1 0.32425667 0.16212833 0.51387533 1.0
Zn Zn25 1 0.00000000 0.00000000 0.09979800 1.0
Zn Zn26 1 0.00000000 0.00000000 0.90020200 1.0
Zn Zn27 1 0.83333333 0.66666667 0.16666667 1.0
Zn Zn28 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn29 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn30 1 0.63023433 0.66666667 0.66666667 1.0
Zn Zn31 1 0.36976567 0.03643233 0.33333333 1.0
Zn Zn32 1 0.66666667 0.63023433 0.33333333 1.0
Zn Zn33 1 0.03643233 0.66666667 0.66666667 1.0
Zn Zn34 1 0.96356767 0.63023433 0.33333333 1.0
Zn Zn35 1 0.66666667 0.03643233 0.33333333 1.0
Zn Zn36 1 0.67574333 0.83787167 0.48612467 1.0
Zn Zn37 1 0.16212833 0.32425667 0.48612467 1.0
Zn Zn38 1 0.16212833 0.83787167 0.48612467 1.0
Zn Zn39 1 0.83787167 0.16212833 0.51387533 1.0
Zn Zn40 1 0.50453833 0.00907667 0.84720867 1.0
Zn Zn41 1 0.99092333 0.49546167 0.84720867 1.0
Zn Zn42 1 0.66666667 0.33333333 0.43313133 1.0
Zn Zn43 1 0.66666667 0.33333333 0.23353533 1.0
Zn Zn44 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn45 1 0.16666667 0.83333333 0.83333333 1.0
Zn Zn46 1 0.66666667 0.83333333 0.83333333 1.0
Zn Zn47 1 0.29690100 0.00000000 0.00000000 1.0
Zn Zn48 1 0.03643233 0.36976567 0.66666667 1.0
Zn Zn49 1 0.33333333 0.96356767 0.66666667 1.0
Zn Zn50 1 0.70309900 0.00000000 0.00000000 1.0
Zn Zn51 1 0.63023433 0.96356767 0.66666667 1.0
Zn Zn52 1 0.33333333 0.36976567 0.66666667 1.0
Zn Zn53 1 0.34241000 0.17120500 0.81945800 1.0
Zn Zn54 1 0.82879500 0.65759000 0.81945800 1.0
Zn Zn55 1 0.82879500 0.17120500 0.81945800 1.0
Zn Zn56 1 0.50453833 0.49546167 0.84720867 1.0
|
[
[
2.5192672745636764,
2.244080749468671,
2.871564892991305
],
[
5.0031565896937495,
4.456647971761395,
5.702804526602261
],
[
4.876433837276469,
4.343767495723553,
2.2492538733627874
],
[
4.498601638656204,
1.0846335566480687,
5.127691777283779
],
[
6.771701007452262,
6.032009396308745,
7.718664500256967
],
[
0.750722856805163,
0.668719324921319,
0.8557049193365985
],
[
0,
0,
3.4017361
],
[
4.149620495941601,
6.700728721230064,
1.3281729146951746
],
[
0.38840856381288913,
3.350364360615032,
7.246196504898391
],
[
2.5489567313292296,
4.711275663168136,
0.885448609796783
],
[
0.23063778200922125,
1.9894530580619278,
5.046405078045074
],
[
5.519646478544752,
6.700728721230064,
3.5279643415484903
],
[
4.973467132928195,
1.989453058061927,
7.688920809796783
],
[
0.546179345616557,
4.711275663168136,
2.642515731751707
],
[
2.7795945133384508,
6.700728721230064,
5.931853687841857
],
[
3.02382222560122,
5.616095164581996,
3.4466776423097856
],
[
2.645990026980956,
2.3569612255065113,
6.325115546230778
],
[
5.92695195957754,
2.3569612255065113,
3.446677642309787
],
[
1.5954719046798853,
4.3437674957235535,
5.127691777283779
]
] |
[
[
6.745606736631647,
0,
0.8854486097967831
],
[
0.7768171276257783,
6.700728721230064,
0.885448609796783
],
[
0,
0,
6.8034722
]
] |
[
39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.249289
| 0
| 0
| 166
| 166
|
[
"Y",
"Zn"
] |
mp-1220701
|
mp-1220701
|
Nb3(IrSe5)2
|
# generated using pymatgen
data_Nb3(IrSe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79806300
_cell_length_b 7.75886412
_cell_length_c 9.25785619
_cell_angle_alpha 113.64211362
_cell_angle_beta 106.90686224
_cell_angle_gamma 90.18652687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3(IrSe5)2
_chemical_formula_sum 'Nb3 Ir2 Se10'
_cell_volume 361.60141911
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33558400 0.64287200 0.64829200 1
Nb Nb1 1 0.50000000 0.00000000 0.00000000 1
Nb Nb2 1 0.66441600 0.35712800 0.35170800 1
Ir Ir3 1 0.88788900 0.79302900 0.79295600 1
Ir Ir4 1 0.11211100 0.20697100 0.20704400 1
Se Se5 1 0.26941600 0.65897800 0.91082000 1
Se Se6 1 0.46522300 0.03608900 0.29255000 1
Se Se7 1 0.68962200 0.45693500 0.68288000 1
Se Se8 1 0.89671500 0.86691800 0.09052700 1
Se Se9 1 0.08938800 0.27955100 0.49323600 1
Se Se10 1 0.10328500 0.13308200 0.90947300 1
Se Se11 1 0.31037800 0.54306500 0.31712000 1
Se Se12 1 0.53477700 0.96391100 0.70745000 1
Se Se13 1 0.73058400 0.34102200 0.08918000 1
Se Se14 1 0.91061200 0.72044900 0.50676400 1
|
# generated using pymatgen
data_Nb3(IrSe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79806300
_cell_length_b 7.75886412
_cell_length_c 9.25785619
_cell_angle_alpha 113.64211362
_cell_angle_beta 106.90686224
_cell_angle_gamma 90.18652687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3(IrSe5)2
_chemical_formula_sum 'Nb3 Ir2 Se10'
_cell_volume 361.60141929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33558400 0.64287200 0.64829200 1.0
Nb Nb1 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb2 1 0.66441600 0.35712800 0.35170800 1.0
Ir Ir3 1 0.88788900 0.79302900 0.79295600 1.0
Ir Ir4 1 0.11211100 0.20697100 0.20704400 1.0
Se Se5 1 0.26941600 0.65897800 0.91082000 1.0
Se Se6 1 0.46522300 0.03608900 0.29255000 1.0
Se Se7 1 0.68962200 0.45693500 0.68288000 1.0
Se Se8 1 0.89671500 0.86691800 0.09052700 1.0
Se Se9 1 0.08938800 0.27955100 0.49323600 1.0
Se Se10 1 0.10328500 0.13308200 0.90947300 1.0
Se Se11 1 0.31037800 0.54306500 0.31712000 1.0
Se Se12 1 0.53477700 0.96391100 0.70745000 1.0
Se Se13 1 0.73058400 0.34102200 0.08918000 1.0
Se Se14 1 0.91061200 0.72044900 0.50676400 1.0
|
[
[
1.2366741261256353,
4.52636686785209,
3.435658434111375
],
[
2.7737317642828128,
0,
-0.8430870286042863
],
[
3.3386427314937808,
2.5144855379955593,
1.024544840988594
],
[
4.154591342600804,
5.583600142556956,
3.3764442484805777
],
[
0.42072551501861294,
1.457252263290694,
1.0837590266193908
],
[
0.8539521650852455,
4.639766836700672,
5.9275621904950935
],
[
2.5457238239421085,
0.25409732247463584,
1.8116487144725288
],
[
3.3814450544076777,
3.2172118940659957,
3.737438517507664
],
[
4.131722310334379,
6.1038416859726325,
-3.371328650749819
],
[
0.22411209588174036,
1.9682773309071162,
3.5457672029585754
],
[
0.4435945472850372,
0.9370107198750169,
7.831531925849788
],
[
1.1938718032117384,
3.823640511781654,
0.7227647575923056
],
[
2.029593033677308,
6.786755083373014,
2.64855456062744
],
[
3.7213646925341712,
2.4010855691469772,
-1.4673589153951245
],
[
4.351204761737676,
5.072575074940533,
0.9144360721413933
]
] |
[
[
5.5474635285656255,
0,
-1.6861740572085726
],
[
-0.9721466709462092,
7.04085240584765,
-3.1114788576914587
],
[
0,
0,
9.25785619
]
] |
[
41,
41,
41,
77,
77,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.906272
| 0
| 0.049954
| 2
| 2
|
[
"Ir",
"Nb",
"Se"
] |
mp-1173127
|
mp-1173127
|
Ta3O7F
|
# generated using pymatgen
data_Ta3O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94206000
_cell_length_b 6.20886894
_cell_length_c 6.20886867
_cell_angle_alpha 114.75401877
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3O7F
_chemical_formula_sum 'Ta3 O7 F1'
_cell_volume 138.00298334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.00000000 0.31648800 0.68351200 1
Ta Ta2 1 0.00000000 0.68351200 0.31648800 1
O O3 1 0.00000000 0.33085100 0.04828000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
O O5 1 0.50000000 0.30149900 0.69850100 1
O O6 1 0.50000000 0.69850100 0.30149900 1
O O7 1 0.00000000 0.04828000 0.33085100 1
O O8 1 0.00000000 0.66914900 0.95172000 1
O O9 1 0.00000000 0.95172000 0.66914900 1
F F10 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ta3O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69451144
_cell_length_b 10.45866740
_cell_length_c 3.94206000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3O7F
_chemical_formula_sum 'Ta6 O14 F2'
_cell_volume 276.00596667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.50000000 0.81648800 0.00000000 1.0
Ta Ta2 1 0.50000000 0.18351200 0.00000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.31648800 0.00000000 1.0
Ta Ta5 1 0.00000000 0.68351200 0.00000000 1.0
O O6 1 0.81043450 0.14128550 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.50000000 0.80149900 0.50000000 1.0
O O9 1 0.50000000 0.19850100 0.50000000 1.0
O O10 1 0.81043450 0.85871450 0.00000000 1.0
O O11 1 0.18956550 0.85871450 0.00000000 1.0
O O12 1 0.18956550 0.14128550 0.00000000 1.0
O O13 1 0.31043450 0.64128550 0.00000000 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.00000000 0.30149900 0.50000000 1.0
O O16 1 0.00000000 0.69850100 0.50000000 1.0
O O17 1 0.31043450 0.35871450 0.00000000 1.0
O O18 1 0.68956550 0.35871450 0.00000000 1.0
O O19 1 0.68956550 0.64128550 0.00000000 1.0
F F20 1 0.00000000 0.00000000 0.50000000 1.0
F F21 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.092674668903526e-16,
1.7844731553036985,
3.421031079847163
],
[
-2.359824853680351e-16,
3.853886451707305,
0.18803866405808103
],
[
-1.1422629195463983e-16,
1.8654569143391977,
-0.5603818951097762
],
[
-1.7262497612919384e-16,
2.819179803505502,
1.804534871952622
],
[
1.97103,
1.6999597831542106,
3.5530641984450275
],
[
1.9710299999999998,
3.9383998238567934,
0.056005545460216806
],
[
-1.6668667695034957e-17,
0.27222000182649125,
1.9286921161863153
],
[
-2.3102366030374787e-16,
3.772902692671806,
4.16945163901502
],
[
-3.2858128456335274e-16,
5.366139605184513,
1.6803776277189286
],
[
1.97103,
0,
1.206907790261704e-16
]
] |
[
[
3.94206,
0,
2.413815580523408e-16
],
[
-3.452499522583877e-16,
5.638359607011004,
-2.5997989260947563
],
[
0,
0,
6.20886867
]
] |
[
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -3.32145
| 2.0355
| 0.054774
| 65
| 65
|
[
"F",
"O",
"Ta"
] |
mp-2564
|
mp-2564
|
SrMg
|
# generated using pymatgen
data_SrMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19578400
_cell_length_b 4.19578400
_cell_length_c 4.19578400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg
_chemical_formula_sum 'Sr1 Mg1'
_cell_volume 73.86511317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SrMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19578400
_cell_length_b 4.19578400
_cell_length_c 4.19578400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg
_chemical_formula_sum 'Sr1 Mg1'
_cell_volume 73.86511317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.097892,
2.097892,
2.0978920000000003
],
[
0,
0,
0
]
] |
[
[
4.195784,
0,
2.569176722756839e-16
],
[
-2.569176722756839e-16,
4.195784,
2.569176722756839e-16
],
[
0,
0,
4.195784
]
] |
[
38,
12
] |
[
1,
1,
1
] | -0.057828
| 0
| 0.011481
| 221
| 221
|
[
"Sr",
"Mg"
] |
mp-1178197
|
mp-1178197
|
Ge2N2O
|
# generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46675683
_cell_length_b 5.46675683
_cell_length_c 5.46675683
_cell_angle_alpha 147.02351875
_cell_angle_beta 127.17948485
_cell_angle_gamma 63.69126024
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2N2O
_chemical_formula_sum 'Ge2 N2 O1'
_cell_volume 70.08093823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.57635200 0.32612400 0.25022700 1
Ge Ge1 1 0.92410300 0.67387600 0.25022700 1
N N2 1 0.75598400 0.80217400 0.95381000 1
N N3 1 0.15163600 0.19782600 0.95381000 1
O O4 1 0.59243200 0.50000000 0.09243200 1
|
# generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10313400
_cell_length_b 4.86317800
_cell_length_c 9.28772200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2N2O
_chemical_formula_sum 'Ge4 N4 O2'
_cell_volume 140.16187667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.50000000 0.75022750 0.17387550 1.0
Ge Ge1 1 0.00000000 0.25022750 0.32612450 1.0
Ge Ge2 1 0.00000000 0.25022750 0.67387550 1.0
Ge Ge3 1 0.50000000 0.75022750 0.82612450 1.0
N N4 1 0.00000000 0.95381000 0.19782600 1.0
N N5 1 0.50000000 0.45381000 0.30217400 1.0
N N6 1 0.50000000 0.45381000 0.69782600 1.0
N N7 1 0.00000000 0.95381000 0.80217400 1.0
O O8 1 0.50000000 0.59243200 0.00000000 1.0
O O9 1 0.00000000 0.09243200 0.50000000 1.0
|
[
[
1.7338873322295834,
1.8252040560496354,
0.39116885783941974
],
[
0.9217967532618437,
0.32698729190743014,
3.1142806920391757
],
[
0.43240232241568805,
1.0512949263091238,
1.4608667246053322
],
[
1.843714776493449,
3.6550093799722716,
0.7622142626684856
],
[
1.2268130043830157,
1.7559265397595123,
-1.3219819233028764
]
] |
[
[
2.9755269434845846,
0,
-0.8807269950611845
],
[
-0.6402624037198119,
4.308303251873337,
-2.1631198371125415
],
[
0,
0,
5.46675683
]
] |
[
32,
32,
7,
7,
8
] |
[
1,
1,
1
] | -0.790331
| 2.5129
| 0.02831
| 44
| 44
|
[
"Ge",
"N",
"O"
] |
mp-753050
|
mp-753050
|
Li2FeNiO4
|
# generated using pymatgen
data_Li2FeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16549315
_cell_length_b 5.78231900
_cell_length_c 5.16552338
_cell_angle_alpha 90.00176808
_cell_angle_beta 68.08792032
_cell_angle_gamma 90.00172203
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeNiO4
_chemical_formula_sum 'Li4 Fe2 Ni2 O8'
_cell_volume 143.14055197
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000500 0.25000900 0.99999500 1
Li Li1 1 0.99998600 0.74999300 0.50001400 1
Li Li2 1 0.50000900 0.00076700 0.50000100 1
Li Li3 1 0.99999800 0.49923100 0.99999200 1
Fe Fe4 1 0.49998400 0.75001200 0.00001600 1
Fe Fe5 1 0.99996000 0.24998800 0.50003900 1
Ni Ni6 1 0.00002500 0.00039600 0.99999400 1
Ni Ni7 1 0.50000800 0.49960400 0.49997600 1
O O8 1 0.76800100 0.24985800 0.26769900 1
O O9 1 0.26603800 0.75014800 0.76633300 1
O O10 1 0.23230300 0.25016300 0.73199700 1
O O11 1 0.73366900 0.74983200 0.23396000 1
O O12 1 0.72857700 0.49981700 0.72882500 1
O O13 1 0.22887200 0.00017200 0.22861300 1
O O14 1 0.77116300 0.00018300 0.77140700 1
O O15 1 0.27140300 0.49982800 0.27114000 1
|
# generated using pymatgen
data_Li2FeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08917017
_cell_length_b 4.08917017
_cell_length_c 8.56036592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeNiO4
_chemical_formula_sum 'Li4 Fe2 Ni2 O8'
_cell_volume 143.14055552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.00000000 0.50000000 0.25000000 1.0
Li Li3 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.00000000 0.50000000 0.51701800 1.0
O O9 1 0.00000000 0.50000000 0.98298200 1.0
O O10 1 0.50000000 0.50000000 0.72872200 1.0
O O11 1 0.00000000 0.00000000 0.77127800 1.0
O O12 1 0.50000000 0.00000000 0.01701800 1.0
O O13 1 0.50000000 0.00000000 0.48298200 1.0
O O14 1 0.00000000 0.00000000 0.22872200 1.0
O O15 1 0.50000000 0.50000000 0.27127800 1.0
|
[
[
4.510450285929473,
4.7923295912713,
4.336924235740488
],
[
6.1292915799221666,
2.3962438694692745,
1.4458551766412366
],
[
3.5466387524932728,
2.3961815688730854,
5.77804128854443
],
[
7.09315491824836,
4.792315214210641,
2.8959207530468536
],
[
2.582694768943498,
0.00007667765684863696,
1.4455879869277586
],
[
6.129205469288405,
2.3963636783081013,
4.337043588184801
],
[
1.927805094271412,
4.792324798917747,
5.780188606543756
],
[
3.546585394812048,
2.396061760034259,
2.8936066214011325
],
[
4.483143925139133,
1.2829082537950047,
4.337722242716762
],
[
2.85146802863419,
3.6725386753610856,
1.4448874239913276
],
[
2.6110210385055863,
3.507988423763937,
4.335949478643426
],
[
4.2407639650526425,
1.1212190372690198,
1.4467023749269408
],
[
5.168406360047698,
3.492787078293696,
2.8924469516245956
],
[
1.62293117540395,
1.0955943228209197,
5.781396414724166
],
[
5.47046884134152,
3.696855077289205,
5.781503521974168
],
[
1.9246035317608812,
1.299398742371012,
2.8922394142579164
]
] |
[
[
5.165493147666982,
0,
0.00015524937863422179
],
[
1.9276875230678585,
4.792353553039065,
0.00015940194293374708
],
[
0,
0,
5.782318999999999
]
] |
[
3,
3,
3,
3,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.717755
| 0
| 0.003654
| 119
| 119
|
[
"Fe",
"Li",
"Ni",
"O"
] |
mp-20784
|
mp-20784
|
Ta3PbS6
|
# generated using pymatgen
data_Ta3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82138946
_cell_length_b 5.82138946
_cell_length_c 15.06039900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999385
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3PbS6
_chemical_formula_sum 'Ta6 Pb2 S12'
_cell_volume 441.99814510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.25000000 1
Ta Ta1 1 0.00000000 0.00000000 0.75000000 1
Ta Ta2 1 0.33333300 0.66666700 0.25000000 1
Ta Ta3 1 0.66666700 0.33333300 0.75000000 1
Ta Ta4 1 0.66666700 0.33333300 0.25000000 1
Ta Ta5 1 0.33333300 0.66666700 0.75000000 1
Pb Pb6 1 0.00000000 0.00000000 0.50000000 1
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 0.33627700 0.00000000 0.14671400 1
S S9 1 0.00000000 0.33627700 0.14671400 1
S S10 1 0.66372300 0.66372300 0.14671400 1
S S11 1 0.33627700 0.33627700 0.64671400 1
S S12 1 0.66372300 0.66372300 0.35328600 1
S S13 1 0.66372300 0.00000000 0.64671400 1
S S14 1 0.00000000 0.66372300 0.64671400 1
S S15 1 0.00000000 0.66372300 0.85328600 1
S S16 1 0.33627700 0.33627700 0.85328600 1
S S17 1 0.00000000 0.33627700 0.35328600 1
S S18 1 0.33627700 0.00000000 0.35328600 1
S S19 1 0.66372300 0.00000000 0.85328600 1
|
# generated using pymatgen
data_Ta3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82138946
_cell_length_b 5.82138946
_cell_length_c 15.06039900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3PbS6
_chemical_formula_sum 'Ta6 Pb2 S12'
_cell_volume 441.99811793
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.25000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.75000000 1.0
Ta Ta2 1 0.33333333 0.66666667 0.25000000 1.0
Ta Ta3 1 0.66666667 0.33333333 0.75000000 1.0
Ta Ta4 1 0.66666667 0.33333333 0.25000000 1.0
Ta Ta5 1 0.33333333 0.66666667 0.75000000 1.0
Pb Pb6 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1.0
S S8 1 0.33627700 0.00000000 0.14671400 1.0
S S9 1 0.00000000 0.33627700 0.14671400 1.0
S S10 1 0.66372300 0.66372300 0.14671400 1.0
S S11 1 0.33627700 0.33627700 0.64671400 1.0
S S12 1 0.66372300 0.66372300 0.35328600 1.0
S S13 1 0.66372300 0.00000000 0.64671400 1.0
S S14 1 0.00000000 0.66372300 0.64671400 1.0
S S15 1 0.00000000 0.66372300 0.85328600 1.0
S S16 1 0.33627700 0.33627700 0.85328600 1.0
S S17 1 0.00000000 0.33627700 0.35328600 1.0
S S18 1 0.33627700 0.00000000 0.35328600 1.0
S S19 1 0.66372300 0.00000000 0.85328600 1.0
|
[
[
0,
0,
11.29529925
],
[
0,
0,
3.765099750000002
],
[
2.910695000570079,
1.6804903338230857,
11.295299250000001
],
[
-2.15434707152949e-16,
3.3609806676461718,
3.765099750000001
],
[
-2.15434707152949e-16,
3.3609806676461718,
11.295299250000001
],
[
2.910695000570079,
1.6804903338230857,
3.7650997500000014
],
[
0,
0,
7.5301995
],
[
0,
0,
0
],
[
1.9318952178633735,
3.3461402575081802,
12.850827621114002
],
[
-0.9787997827067041,
1.6953307439610772,
12.850827621114
],
[
1.9575995654134088,
2.260357431190261e-16,
12.850827621114
],
[
3.863790435726749,
1.0189763610552149e-16,
5.320628121114001
],
[
1.9575995654134088,
2.260357431190261e-16,
9.739770878886
],
[
0.9787997827067038,
1.6953307439610787,
5.320628121114001
],
[
-1.9318952178633737,
3.346140257508179,
5.320628121114
],
[
-1.9318952178633737,
3.346140257508179,
2.209571378886002
],
[
3.863790435726749,
1.0189763610552149e-16,
2.209571378886003
],
[
-0.9787997827067041,
1.6953307439610772,
9.739770878886
],
[
1.9318952178633735,
3.3461402575081802,
9.739770878886002
],
[
0.9787997827067038,
1.6953307439610787,
2.2095713788860025
]
] |
[
[
5.821390001140157,
0,
1.6490655744919288e-15
],
[
-2.910695000570079,
5.041471001469257,
3.5645729843895695e-16
],
[
0,
0,
15.060399
]
] |
[
73,
73,
73,
73,
73,
73,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.346141
| 0
| 0
| 193
| 193
|
[
"Pb",
"S",
"Ta"
] |
mp-2744
|
mp-2744
|
LiPd
|
# generated using pymatgen
data_LiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79987039
_cell_length_b 2.79987039
_cell_length_c 4.19543000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000926
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPd
_chemical_formula_sum 'Li1 Pd1'
_cell_volume 28.48281615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_LiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79987039
_cell_length_b 2.79987039
_cell_length_c 4.19543000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPd
_chemical_formula_sum 'Li1 Pd1'
_cell_volume 28.48281876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.3999349990582755,
0.8082529993902803,
2.0977150000000004
]
] |
[
[
2.79986999811655,
0,
7.931386191343444e-16
],
[
-1.3999349990582748,
2.424758998170841,
1.7144261555704757e-16
],
[
0,
0,
4.19543
]
] |
[
3,
46
] |
[
1,
1,
1
] | -0.437707
| 0
| 0
| 187
| 187
|
[
"Li",
"Pd"
] |
mp-13962
|
mp-13962
|
HfSiSe
|
# generated using pymatgen
data_HfSiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58829700
_cell_length_b 3.58829700
_cell_length_c 8.59571500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSiSe
_chemical_formula_sum 'Hf2 Si2 Se2'
_cell_volume 110.67735497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.75247100 1
Hf Hf1 1 0.50000000 0.00000000 0.24752900 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.50000000 0.00000000 0.62802600 1
Se Se5 1 0.00000000 0.50000000 0.37197400 1
|
# generated using pymatgen
data_HfSiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58829700
_cell_length_b 3.58829700
_cell_length_c 8.59571500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSiSe
_chemical_formula_sum 'Hf2 Si2 Se2'
_cell_volume 110.67735497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.75247100 1.0
Hf Hf1 1 0.50000000 0.00000000 0.24752900 1.0
Si Si2 1 0.00000000 0.00000000 0.00000000 1.0
Si Si3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.50000000 0.00000000 0.62802600 1.0
Se Se5 1 0.00000000 0.50000000 0.37197400 1.0
|
[
[
-1.0985991088600125e-16,
1.7941485,
6.468026261765
],
[
1.7941485,
0,
2.1276887382350003
],
[
0,
0,
0
],
[
1.7941485,
1.7941485,
2.197198217720025e-16
],
[
1.7941485,
0,
5.39833250859
],
[
-1.0985991088600125e-16,
1.7941485,
3.1973824914100004
]
] |
[
[
3.588297,
0,
2.197198217720025e-16
],
[
-2.197198217720025e-16,
3.588297,
2.197198217720025e-16
],
[
0,
0,
8.595715
]
] |
[
72,
72,
14,
14,
34,
34
] |
[
1,
1,
1
] | -1.133159
| 0
| 0
| 129
| 129
|
[
"Hf",
"Si",
"Se"
] |
mp-1064469
|
mp-1064469
|
YbNiC2
|
# generated using pymatgen
data_YbNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75756750
_cell_length_b 3.75756750
_cell_length_c 3.54946600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.15764595
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNiC2
_chemical_formula_sum 'Yb1 Ni1 C2'
_cell_volume 48.13642336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99464100 0.00535900 0.00000000 1
Ni Ni1 1 0.61433500 0.38566500 0.50000000 1
C C2 1 0.45017900 0.84415500 0.50000000 1
C C3 1 0.15584500 0.54982100 0.50000000 1
|
# generated using pymatgen
data_YbNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51445999
_cell_length_b 6.00806999
_cell_length_c 3.54946600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNiC2
_chemical_formula_sum 'Yb2 Ni2 C4'
_cell_volume 96.27284647
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.49464100 0.00000000 1.0
Yb Yb1 1 0.00000000 0.99464100 0.00000000 1.0
Ni Ni2 1 0.50000000 0.11433500 0.50000000 1.0
Ni Ni3 1 0.00000000 0.61433500 0.50000000 1.0
C C4 1 0.64716700 0.80301200 0.50000000 1.0
C C5 1 0.35283300 0.80301200 0.50000000 1.0
C C6 1 0.14716700 0.30301200 0.50000000 1.0
C C7 1 0.85283300 0.30301200 0.50000000 1.0
|
[
[
-1.184318787377429e-18,
0.01934139358714727,
3.7318270024492426
],
[
1.774733,
1.391919865233654,
1.905130667024995
],
[
1.7747329999999997,
3.0466755184844754,
0.8088786451779448
],
[
1.7747329999999997,
1.9843822286767865,
0.01067213877142702
]
] |
[
[
3.549466,
0,
2.1734210877911795e-16
],
[
-2.2099622828465244e-16,
3.6091423002700633,
-1.0456602571856535
],
[
0,
0,
3.7575675
]
] |
[
70,
28,
6,
6
] |
[
1,
1,
1
] | -0.312469
| 0
| 0
| 38
| 38
|
[
"C",
"Ni",
"Yb"
] |
mp-1095263
|
mp-1095263
|
HoSeF
|
# generated using pymatgen
data_HoSeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10105000
_cell_length_b 6.32835700
_cell_length_c 9.97674700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSeF
_chemical_formula_sum 'Ho4 Se4 F4'
_cell_volume 258.92560177
_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 0.25000000 0.26458600 0.92131200 1
Ho Ho1 1 0.25000000 0.23541400 0.42131200 1
Ho Ho2 1 0.75000000 0.73541400 0.07868800 1
Ho Ho3 1 0.75000000 0.76458600 0.57868800 1
Se Se4 1 0.25000000 0.46496900 0.66641100 1
Se Se5 1 0.25000000 0.03503100 0.16641100 1
Se Se6 1 0.75000000 0.53503100 0.33358900 1
Se Se7 1 0.75000000 0.96496900 0.83358900 1
F F8 1 0.25000000 0.90807600 0.53403300 1
F F9 1 0.25000000 0.59192400 0.03403300 1
F F10 1 0.75000000 0.09192400 0.46596700 1
F F11 1 0.75000000 0.40807600 0.96596700 1
|
# generated using pymatgen
data_HoSeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10105000
_cell_length_b 6.32835700
_cell_length_c 9.97674700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSeF
_chemical_formula_sum 'Ho4 Se4 F4'
_cell_volume 258.92560177
_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 0.25000000 0.26458600 0.92131200 1.0
Ho Ho1 1 0.25000000 0.23541400 0.42131200 1.0
Ho Ho2 1 0.75000000 0.73541400 0.07868800 1.0
Ho Ho3 1 0.75000000 0.76458600 0.57868800 1.0
Se Se4 1 0.25000000 0.46496900 0.66641100 1.0
Se Se5 1 0.25000000 0.03503100 0.16641100 1.0
Se Se6 1 0.75000000 0.53503100 0.33358900 1.0
Se Se7 1 0.75000000 0.96496900 0.83358900 1.0
F F8 1 0.25000000 0.90807600 0.53403300 1.0
F F9 1 0.25000000 0.59192400 0.03403300 1.0
F F10 1 0.75000000 0.09192400 0.46596700 1.0
F F11 1 0.75000000 0.40807600 0.96596700 1.0
|
[
[
1.0252625,
1.6743946652019999,
9.191696732064
],
[
1.0252625,
1.489783834798,
4.203323232064
],
[
3.0757874999999992,
4.653962334798,
0.7850502679360004
],
[
3.0757874999999992,
4.838573165202,
5.773423767936
],
[
1.0252624999999997,
2.942489825933,
6.648613945017
],
[
1.0252625,
0.221688674067,
1.660240445017
],
[
3.0757874999999997,
3.385867174067,
3.3281330549830006
],
[
3.0757874999999992,
6.106668325933,
8.316506554983
],
[
1.0252624999999995,
5.746629111131999,
5.327912130651
],
[
1.0252624999999997,
3.7459063888679998,
0.33953863065100026
],
[
3.0757874999999997,
0.581727888868,
4.648834869349
],
[
3.0757874999999997,
2.582450611132,
9.637208369349
]
] |
[
[
4.10105,
0,
2.511168877821626e-16
],
[
-3.875001071955873e-16,
6.328357,
3.875001071955873e-16
],
[
0,
0,
9.976747
]
] |
[
67,
67,
67,
67,
34,
34,
34,
34,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.183648
| 0.0786
| 0.002051
| 62
| 62
|
[
"F",
"Ho",
"Se"
] |
mp-1227230
|
mp-1227230
|
CaDyAl4
|
# generated using pymatgen
data_CaDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60009479
_cell_length_b 5.60009479
_cell_length_c 5.60009479
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaDyAl4
_chemical_formula_sum 'Ca1 Dy1 Al4'
_cell_volume 124.18557034
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25000000 0.25000000 0.25000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62535200 0.62535200 0.12394300 1
Al Al3 1 0.62535200 0.12394300 0.62535200 1
Al Al4 1 0.12394300 0.62535200 0.62535200 1
Al Al5 1 0.62535200 0.62535200 0.62535200 1
|
# generated using pymatgen
data_CaDyAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91973000
_cell_length_b 7.91973000
_cell_length_c 7.91973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaDyAl4
_chemical_formula_sum 'Ca4 Dy4 Al16'
_cell_volume 496.74228184
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca2 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca3 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.50000000 0.00000000 1.0
Al Al8 1 0.62535233 0.12535233 0.87464767 1.0
Al Al9 1 0.87464767 0.87464767 0.37464767 1.0
Al Al10 1 0.87464767 0.12535233 0.62535233 1.0
Al Al11 1 0.62535233 0.87464767 0.12535233 1.0
Al Al12 1 0.62535233 0.62535233 0.37464767 1.0
Al Al13 1 0.87464767 0.37464767 0.87464767 1.0
Al Al14 1 0.87464767 0.62535233 0.12535233 1.0
Al Al15 1 0.62535233 0.37464767 0.62535233 1.0
Al Al16 1 0.12535233 0.12535233 0.37464767 1.0
Al Al17 1 0.37464767 0.87464767 0.87464767 1.0
Al Al18 1 0.37464767 0.12535233 0.12535233 1.0
Al Al19 1 0.12535233 0.87464767 0.62535233 1.0
Al Al20 1 0.12535233 0.62535233 0.87464767 1.0
Al Al21 1 0.37464767 0.37464767 0.37464767 1.0
Al Al22 1 0.37464767 0.62535233 0.62535233 1.0
Al Al23 1 0.12535233 0.37464767 0.12535233 1.0
|
[
[
4.849824351740881,
3.4293436866796294,
8.400142185
],
[
0,
0,
0
],
[
3.2332130012776843,
4.0057340561619945,
5.600094789999999
],
[
2.422631141817005,
1.7130623380361998,
4.196125825720444
],
[
2.4226311418170052,
1.7130623380362007,
7.004063754279555
],
[
4.854376720199049,
1.7130623380362007,
5.60009479
]
] |
[
[
4.849824351740882,
0,
2.8000473949999996
],
[
1.616608117246959,
4.572458248906171,
2.800047395
],
[
0,
0,
5.600094789999999
]
] |
[
20,
66,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.401562
| 0
| 0.020786
| 216
| 216
|
[
"Al",
"Ca",
"Dy"
] |
mp-556748
|
mp-556748
|
CaCrF5
|
# generated using pymatgen
data_CaCrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61159996
_cell_length_b 5.61159996
_cell_length_c 7.68024469
_cell_angle_alpha 69.88587376
_cell_angle_beta 69.88587376
_cell_angle_gamma 71.72849538
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrF5
_chemical_formula_sum 'Ca2 Cr2 F10'
_cell_volume 207.95518902
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45789900 0.54210100 0.25000000 1
Ca Ca1 1 0.54210100 0.45789900 0.75000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.21039000 0.25219800 0.38054500 1
F F5 1 0.74780200 0.78961000 0.11945500 1
F F6 1 0.78961000 0.74780200 0.61945500 1
F F7 1 0.25219800 0.21039000 0.88054500 1
F F8 1 0.07697000 0.92303000 0.25000000 1
F F9 1 0.92303000 0.07697000 0.75000000 1
F F10 1 0.28229000 0.69477600 0.97139800 1
F F11 1 0.30522400 0.71771000 0.52860200 1
F F12 1 0.71771000 0.30522400 0.02860200 1
F F13 1 0.69477600 0.28229000 0.47139800 1
|
# generated using pymatgen
data_CaCrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09536400
_cell_length_b 6.57530000
_cell_length_c 7.68024469
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.10912513
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrF5
_chemical_formula_sum 'Ca4 Cr4 F20'
_cell_volume 415.91037812
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.54210100 0.75000000 1.0
Ca Ca1 1 0.00000000 0.45789900 0.25000000 1.0
Ca Ca2 1 0.50000000 0.04210100 0.75000000 1.0
Ca Ca3 1 0.50000000 0.95789900 0.25000000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.73129400 0.52090400 0.61945500 1.0
F F9 1 0.26870600 0.52090400 0.88054500 1.0
F F10 1 0.26870600 0.47909600 0.38054500 1.0
F F11 1 0.73129400 0.47909600 0.11945500 1.0
F F12 1 0.00000000 0.92303000 0.75000000 1.0
F F13 1 0.00000000 0.07697000 0.25000000 1.0
F F14 1 0.98853300 0.70624300 0.02860200 1.0
F F15 1 0.01146700 0.70624300 0.47139800 1.0
F F16 1 0.01146700 0.29375700 0.97139800 1.0
F F17 1 0.98853300 0.29375700 0.52860200 1.0
F F18 1 0.23129400 0.02090400 0.61945500 1.0
F F19 1 0.76870600 0.02090400 0.88054500 1.0
F F20 1 0.76870600 0.97909600 0.38054500 1.0
F F21 1 0.23129400 0.97909600 0.11945500 1.0
F F22 1 0.50000000 0.42303000 0.75000000 1.0
F F23 1 0.50000000 0.57697000 0.25000000 1.0
F F24 1 0.48853300 0.20624300 0.02860200 1.0
F F25 1 0.51146700 0.20624300 0.47139800 1.0
F F26 1 0.51146700 0.79375700 0.97139800 1.0
F F27 1 0.48853300 0.79375700 0.52860200 1.0
|
[
[
3.0453974244986743,
2.7855966174758766,
7.689963458530146
],
[
3.390832846630963,
2.352922989527018,
3.849841113530146
],
[
0,
0,
0
],
[
0,
0,
3.840122345
],
[
4.861810981804165,
4.0574264668855555,
7.724432813142988
],
[
1.4029035993358445,
1.2959243678469161,
7.655494103917304
],
[
1.5744192893254736,
1.081093140117339,
3.8153717589173035
],
[
5.033326671793794,
3.8425952391559792,
3.8843104681429885
],
[
1.48265105365914,
4.743007752851882,
7.689963458530146
],
[
4.953579217470499,
0.3955118541510133,
3.849841113530146
],
[
2.4458155215862787,
3.687966907142048,
2.193707872821111
],
[
2.2982070165481923,
3.5701200984750434,
5.505974354239181
],
[
3.99041474954336,
1.4505526998608473,
9.346096699239181
],
[
4.138023254581447,
1.5683995085278513,
6.033830217821111
]
] |
[
[
5.269345641564015,
0,
1.9297799410301455
],
[
1.1668846295656232,
5.138519607002895,
1.929779941030146
],
[
0,
0,
7.68024469
]
] |
[
20,
20,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.563615
| 3.244
| 0
| 15
| 15
|
[
"Ca",
"Cr",
"F"
] |
mp-5348
|
mp-5348
|
MgCO3
|
# generated using pymatgen
data_MgCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74481665
_cell_length_b 5.74481665
_cell_length_c 5.74481614
_cell_angle_alpha 48.20610402
_cell_angle_beta 48.20610402
_cell_angle_gamma 48.20610484
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCO3
_chemical_formula_sum 'Mg2 C2 O6'
_cell_volume 96.59042759
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
C C2 1 0.75000000 0.75000000 0.75000000 1
C C3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.47350600 0.75000000 0.02649400 1
O O5 1 0.75000000 0.02649400 0.47350600 1
O O6 1 0.97350600 0.52649400 0.25000000 1
O O7 1 0.52649400 0.25000000 0.97350600 1
O O8 1 0.25000000 0.97350600 0.52649400 1
O O9 1 0.02649400 0.47350600 0.75000000 1
|
# generated using pymatgen
data_MgCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69212586
_cell_length_b 4.69212586
_cell_length_c 15.19796413
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCO3
_chemical_formula_sum 'Mg6 C6 O18'
_cell_volume 289.77128894
_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
Mg Mg0 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg2 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg4 1 0.66666667 0.33333333 0.83333333 1.0
Mg Mg5 1 0.33333333 0.66666667 0.66666667 1.0
C C6 1 0.66666667 0.33333333 0.08333333 1.0
C C7 1 0.00000000 0.00000000 0.25000000 1.0
C C8 1 0.33333333 0.66666667 0.41666667 1.0
C C9 1 0.66666667 0.33333333 0.58333333 1.0
C C10 1 0.00000000 0.00000000 0.75000000 1.0
C C11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.39017267 0.05683933 0.08333333 1.0
O O13 1 0.66666667 0.60982733 0.08333333 1.0
O O14 1 0.72350600 0.00000000 0.25000000 1.0
O O15 1 0.27649400 0.27649400 0.25000000 1.0
O O16 1 0.00000000 0.72350600 0.25000000 1.0
O O17 1 0.94316067 0.33333333 0.08333333 1.0
O O18 1 0.05683933 0.39017267 0.41666667 1.0
O O19 1 0.33333333 0.94316067 0.41666667 1.0
O O20 1 0.39017267 0.33333333 0.58333333 1.0
O O21 1 0.94316067 0.60982733 0.58333333 1.0
O O22 1 0.66666667 0.05683933 0.58333333 1.0
O O23 1 0.60982733 0.66666667 0.41666667 1.0
O O24 1 0.72350600 0.72350600 0.75000000 1.0
O O25 1 0.00000000 0.27649400 0.75000000 1.0
O O26 1 0.05683933 0.66666667 0.91666667 1.0
O O27 1 0.60982733 0.94316067 0.91666667 1.0
O O28 1 0.33333333 0.39017267 0.91666667 1.0
O O29 1 0.27649400 0.00000000 0.75000000 1.0
|
[
[
2.9979568406291053,
1.9628032005749345,
4.788573649164697
],
[
0,
0,
0
],
[
4.4969352609436575,
2.9442048008624027,
7.182860473747046
],
[
1.4989784203145526,
0.9814016002874673,
2.3942868245823483
],
[
4.0233334342060845,
1.8587981845828707,
6.653052188101483
],
[
1.3981367459018068,
2.9442048008624027,
5.796503180227913
],
[
3.9224917597933384,
3.8216013851578046,
4.310452403747045
],
[
1.9725802470521259,
2.066808216567,
2.9240951102279125
],
[
4.5977769353564035,
0.9814016002874675,
3.780644118101482
],
[
2.0734219214648717,
0.10400501599206459,
5.266694894582349
]
] |
[
[
4.283030845690086,
0,
1.9161655791646972
],
[
1.7128828355681247,
3.92560640114987,
1.9161655791646972
],
[
0,
0,
5.74481614
]
] |
[
12,
12,
6,
6,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.448909
| 4.9978
| 0
| 167
| 167
|
[
"Mg",
"C",
"O"
] |
mp-1307
|
mp-1307
|
LiGa
|
# generated using pymatgen
data_LiGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42538254
_cell_length_b 4.42538254
_cell_length_c 4.42538254
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGa
_chemical_formula_sum 'Li2 Ga2'
_cell_volume 61.28263843
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25843601
_cell_length_b 6.25843601
_cell_length_c 6.25843601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGa
_chemical_formula_sum 'Li8 Ga8'
_cell_volume 245.13055451
_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
Li Li0 1 0.50000000 0.00000000 0.00000000 1.0
Li Li1 1 0.25000000 0.25000000 0.75000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.25000000 0.75000000 0.25000000 1.0
Li Li4 1 0.00000000 0.00000000 0.50000000 1.0
Li Li5 1 0.75000000 0.25000000 0.25000000 1.0
Li Li6 1 0.00000000 0.50000000 0.00000000 1.0
Li Li7 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga13 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga15 1 0.75000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.8324937011041045,
2.7099822849054416,
6.63807381
],
[
2.55499580073607,
1.8066548566036276,
4.425382539999999
],
[
1.277497900368035,
0.9033274283018142,
2.2126912700000005
]
] |
[
[
3.8324937011041045,
0,
2.2126912700000005
],
[
1.277497900368035,
3.613309713207255,
2.21269127
],
[
0,
0,
4.425382539999999
]
] |
[
3,
3,
31,
31
] |
[
1,
1,
1
] | -0.315217
| 0
| 0
| 227
| 227
|
[
"Li",
"Ga"
] |
mp-27978
|
mp-27978
|
PuI3
|
# generated using pymatgen
data_PuI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18202611
_cell_length_b 8.18202611
_cell_length_c 10.01061800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.92890656
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuI3
_chemical_formula_sum 'Pu2 I6'
_cell_volume 335.80305781
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26082200 0.73917800 0.25000000 1
Pu Pu1 1 0.73917800 0.26082200 0.75000000 1
I I2 1 0.65780900 0.34219100 0.43101500 1
I I3 1 0.34219100 0.65780900 0.56898500 1
I I4 1 0.09526200 0.90473800 0.75000000 1
I I5 1 0.90473800 0.09526200 0.25000000 1
I I6 1 0.65780900 0.34219100 0.06898500 1
I I7 1 0.34219100 0.65780900 0.93101500 1
|
# generated using pymatgen
data_PuI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24513400
_cell_length_b 15.80382999
_cell_length_c 10.01061800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuI3
_chemical_formula_sum 'Pu4 I12'
_cell_volume 671.60611487
_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 0.50000000 0.23917800 0.75000000 1.0
Pu Pu1 1 0.00000000 0.26082200 0.25000000 1.0
Pu Pu2 1 0.00000000 0.73917800 0.75000000 1.0
Pu Pu3 1 0.50000000 0.76082200 0.25000000 1.0
I I4 1 0.00000000 0.34219100 0.56898500 1.0
I I5 1 0.50000000 0.15780900 0.43101500 1.0
I I6 1 0.50000000 0.40473800 0.25000000 1.0
I I7 1 0.00000000 0.09526200 0.75000000 1.0
I I8 1 0.00000000 0.34219100 0.93101500 1.0
I I9 1 0.50000000 0.15780900 0.06898500 1.0
I I10 1 0.50000000 0.84219100 0.56898500 1.0
I I11 1 0.00000000 0.65780900 0.43101500 1.0
I I12 1 0.00000000 0.90473800 0.25000000 1.0
I I13 1 0.50000000 0.59526200 0.75000000 1.0
I I14 1 0.50000000 0.84219100 0.93101500 1.0
I I15 1 0.00000000 0.65780900 0.06898500 1.0
|
[
[
2.1225669987385603,
3.7799284497229992,
7.507963500000001
],
[
-5.495296499206007e-16,
4.121986546060474,
2.5026545000000016
],
[
-3.4525405151390947e-16,
5.407928388644285,
5.695891482730001
],
[
2.1225669987385607,
2.493986607139188,
4.314726517270001
],
[
2.1225669987385594,
6.396410543126823,
2.5026545000000024
],
[
-1.6725028182645326e-16,
1.5055044526566497,
7.5079635
],
[
-3.4525405151390947e-16,
5.407928388644285,
9.32003551727
],
[
2.1225669987385607,
2.493986607139188,
0.6905824827300017
]
] |
[
[
4.245133997477122,
0,
1.2025485894217248e-15
],
[
-2.122566998738562,
7.901914995783473,
5.010046043075785e-16
],
[
0,
0,
10.010618
]
] |
[
94,
94,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.392414
| 0
| 0
| 63
| 63
|
[
"I",
"Pu"
] |
mp-862736
|
mp-862736
|
SmAg3
|
# generated using pymatgen
data_SmAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97907260
_cell_length_b 4.97907260
_cell_length_c 4.97907260
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAg3
_chemical_formula_sum 'Sm1 Ag3'
_cell_volume 87.28314345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SmAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04147200
_cell_length_b 7.04147200
_cell_length_c 7.04147200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAg3
_chemical_formula_sum 'Sm4 Ag12'
_cell_volume 349.13257364
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag11 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag12 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag13 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.312003358887035,
3.0490468155681927,
7.468608899999999
],
[
1.4373344529623446,
1.0163489385227304,
2.4895362999999993
],
[
2.8746689059246897,
2.0326978770454622,
4.979072599999999
]
] |
[
[
4.3120033588870355,
0,
2.4895362999999997
],
[
1.437334452962344,
4.065395754090924,
2.4895362999999993
],
[
0,
0,
4.979072599999999
]
] |
[
62,
47,
47,
47
] |
[
1,
1,
1
] | -0.2062
| 0
| 0.033628
| 225
| 225
|
[
"Ag",
"Sm"
] |
mp-15637
|
mp-15637
|
ZnRhF6
|
# generated using pymatgen
data_ZnRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48302491
_cell_length_b 5.48302491
_cell_length_c 5.48302448
_cell_angle_alpha 55.69597700
_cell_angle_beta 55.69597700
_cell_angle_gamma 55.69597762
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnRhF6
_chemical_formula_sum 'Zn1 Rh1 F6'
_cell_volume 104.92093310
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Rh Rh1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.10564800 0.38006900 0.75958200 1
F F3 1 0.75958200 0.10564800 0.38006900 1
F F4 1 0.61993100 0.24041800 0.89435200 1
F F5 1 0.24041800 0.89435200 0.61993100 1
F F6 1 0.89435200 0.61993100 0.24041800 1
F F7 1 0.38006900 0.75958200 0.10564800 1
|
# generated using pymatgen
data_ZnRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12254187
_cell_length_b 5.12254187
_cell_length_c 13.85101949
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnRhF6
_chemical_formula_sum 'Zn3 Rh3 F18'
_cell_volume 314.76280442
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn1 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.66666667 0.33333333 0.83333333 1.0
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.33333333 1.0
Rh Rh5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.02388167 0.32218433 0.08176633 1.0
F F7 1 0.67781567 0.70169733 0.08176633 1.0
F F8 1 0.36836400 0.35721500 0.25156700 1.0
F F9 1 0.98885100 0.63163600 0.25156700 1.0
F F10 1 0.64278500 0.01114900 0.25156700 1.0
F F11 1 0.29830267 0.97611833 0.08176633 1.0
F F12 1 0.69054833 0.65551767 0.41509967 1.0
F F13 1 0.34448233 0.03503067 0.41509967 1.0
F F14 1 0.03503067 0.69054833 0.58490033 1.0
F F15 1 0.65551767 0.96496933 0.58490033 1.0
F F16 1 0.30945167 0.34448233 0.58490033 1.0
F F17 1 0.96496933 0.30945167 0.41509967 1.0
F F18 1 0.35721500 0.98885100 0.74843300 1.0
F F19 1 0.01114900 0.36836400 0.74843300 1.0
F F20 1 0.70169733 0.02388167 0.91823367 1.0
F F21 1 0.32218433 0.29830267 0.91823367 1.0
F F22 1 0.97611833 0.67781567 0.91823367 1.0
F F23 1 0.63163600 0.64278500 0.74843300 1.0
|
[
[
3.080929224329138,
2.1124226826514128,
5.1343913256158915
],
[
0,
0,
0
],
[
1.8939232116450095,
0.446346463153513,
5.300306108908574
],
[
1.7185731286826555,
3.2091164922674507,
6.208434829327917
],
[
2.1009986247302384,
2.6191126121575463,
3.403691550350066
],
[
4.4432853199756215,
1.0157288730353746,
4.060347821903863
],
[
4.267935237013267,
3.7784989021493134,
4.968476542323207
],
[
4.060859823928038,
1.6057327531452794,
6.865091100881715
]
] |
[
[
4.529300564684044,
0,
2.39287908561589
],
[
1.6325578839742327,
4.2248453653028255,
2.3928790856158897
],
[
0,
0,
5.48302448
]
] |
[
30,
45,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.107749
| 0
| 0
| 148
| 148
|
[
"Zn",
"Rh",
"F"
] |
mp-756755
|
mp-756755
|
Li3Nb3TeO12
|
# generated using pymatgen
data_Li3Nb3TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20824000
_cell_length_b 5.50854307
_cell_length_c 7.64053817
_cell_angle_alpha 94.67705840
_cell_angle_beta 90.22795275
_cell_angle_gamma 90.00899709
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Nb3TeO12
_chemical_formula_sum 'Li3 Nb3 Te1 O12'
_cell_volume 218.47393771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49829500 0.00750500 0.24934000 1
Li Li1 1 0.00040900 0.50855200 0.74541700 1
Li Li2 1 0.99798300 0.49954800 0.25149300 1
Nb Nb3 1 0.50867500 0.58248200 0.96703700 1
Nb Nb4 1 0.49646700 0.56728900 0.47481800 1
Nb Nb5 1 0.99924300 0.06505100 0.46568900 1
Te Te6 1 0.00113700 0.08171500 0.95891700 1
O O7 1 0.81719600 0.78556800 0.88711300 1
O O8 1 0.68418200 0.90685000 0.49075300 1
O O9 1 0.61857000 0.60478200 0.20123000 1
O O10 1 0.30655300 0.28472700 0.38380900 1
O O11 1 0.82340000 0.41358000 0.50606000 1
O O12 1 0.87026600 0.10939700 0.19604800 1
O O13 1 0.18440000 0.39469200 0.01175500 1
O O14 1 0.71450800 0.29434000 0.89101200 1
O O15 1 0.10848900 0.10138600 0.71246000 1
O O16 1 0.30527600 0.90583100 0.02062200 1
O O17 1 0.37146200 0.59003500 0.70651100 1
O O18 1 0.19349100 0.78346700 0.38652000 1
|
# generated using pymatgen
data_Li3Nb3TeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20824000
_cell_length_b 5.50854307
_cell_length_c 7.64053817
_cell_angle_alpha 94.67705840
_cell_angle_beta 90.22795275
_cell_angle_gamma 90.00899709
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Nb3TeO12
_chemical_formula_sum 'Li3 Nb3 Te1 O12'
_cell_volume 218.47393775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49829500 0.00750500 0.24934000 1.0
Li Li1 1 0.00040900 0.50855200 0.74541700 1.0
Li Li2 1 0.99798300 0.49954800 0.25149300 1.0
Nb Nb3 1 0.50867500 0.58248200 0.96703700 1.0
Nb Nb4 1 0.49646700 0.56728900 0.47481800 1.0
Nb Nb5 1 0.99924300 0.06505100 0.46568900 1.0
Te Te6 1 0.00113700 0.08171500 0.95891700 1.0
O O7 1 0.81719600 0.78556800 0.88711300 1.0
O O8 1 0.68418200 0.90685000 0.49075300 1.0
O O9 1 0.61857000 0.60478200 0.20123000 1.0
O O10 1 0.30655300 0.28472700 0.38380900 1.0
O O11 1 0.82340000 0.41358000 0.50606000 1.0
O O12 1 0.87026600 0.10939700 0.19604800 1.0
O O13 1 0.18440000 0.39469200 0.01175500 1.0
O O14 1 0.71450800 0.29434000 0.89101200 1.0
O O15 1 0.10848900 0.10138600 0.71246000 1.0
O O16 1 0.30527600 0.90583100 0.02062200 1.0
O O17 1 0.37146200 0.59003500 0.70651100 1.0
O O18 1 0.19349100 0.78346700 0.38652000 1.0
|
[
[
2.5978515329872494,
5.448995669880324,
5.299979029103788
],
[
0.003433485785002608,
2.6981476218735057,
1.7244190861830728
],
[
5.199021054678919,
2.7475813792340995,
5.514890787280123
],
[
2.6503877828293994,
2.2922571641137663,
0.07486148877281204
],
[
2.586846384338466,
2.375669766910246,
3.8286024420403137
],
[
5.206735682138402,
5.133056642662118,
3.6831839763952687
],
[
0.008357036980280605,
5.04156795622754,
-0.09854034111444546
],
[
4.256687889535164,
1.1772744844898737,
0.7831355690862846
],
[
3.5636028940512063,
0.5114120944179587,
3.863258537618361
],
[
3.2226836476283505,
2.169825712632065,
5.938332591105847
],
[
1.5984858827230792,
3.926991551375381,
4.393108415368338
],
[
4.289986076320795,
3.219562859995485,
3.527630671286495
],
[
4.5348802213418296,
4.88958825040169,
5.760632394282665
],
[
0.9619971471612256,
3.3232617503805244,
7.282662330963558
],
[
3.723171122222036,
3.8742142624474165,
0.530575604480528
],
[
0.5674154244551981,
4.933570239541597,
1.7955837180480805
],
[
1.5901878294165557,
0.517006607828715,
7.447003355010522
],
[
1.935735172841714,
2.2507896863989107,
2.0659696688623734
],
[
1.0083138411731365,
1.1888093938873203,
4.594067969595905
]
] |
[
[
5.208198780299961,
0,
0.020721063727553723
],
[
0.002652025206857946,
5.490199618013515,
-0.44916352831856415
],
[
0,
0,
7.64053817
]
] |
[
3,
3,
3,
41,
41,
41,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.580739
| 2.1375
| 0.02013
| 1
| 1
|
[
"Li",
"Nb",
"O",
"Te"
] |
mp-1025075
|
mp-1025075
|
TbB2Ir3
|
# generated using pymatgen
data_TbB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47488792
_cell_length_b 5.47488792
_cell_length_c 3.15954300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999905
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB2Ir3
_chemical_formula_sum 'Tb1 B2 Ir3'
_cell_volume 82.01728184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
B B1 1 0.66666700 0.33333300 0.50000000 1
B B2 1 0.33333300 0.66666700 0.50000000 1
Ir Ir3 1 0.00000000 0.50000000 0.00000000 1
Ir Ir4 1 0.50000000 0.50000000 0.00000000 1
Ir Ir5 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47488792
_cell_length_b 5.47488792
_cell_length_c 3.15954300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB2Ir3
_chemical_formula_sum 'Tb1 B2 Ir3'
_cell_volume 82.01728102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
B B1 1 0.66666667 0.33333333 0.50000000 1.0
B B2 1 0.33333333 0.66666667 0.50000000 1.0
Ir Ir3 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir4 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir5 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5797715,
0,
9.673310554296065e-17
],
[
1.5797715000000008,
1.5804640223270277,
2.737443933794914
],
[
1.5797715000000012,
3.1609280446540553,
-5.241017127509965e-8
],
[
3.159543,
2.188608855172932e-16,
2.7374439599999993
],
[
3.159543000000001,
2.370696033490541,
4.106165900692372
],
[
9.07637262849216e-16,
2.3706960334905407,
1.368721940692372
]
] |
[
[
3.159543,
0,
1.934662110859213e-16
],
[
1.815274525698432e-15,
4.741392066981082,
-2.737444038615256
],
[
0,
0,
5.47488792
]
] |
[
65,
5,
5,
77,
77,
77
] |
[
1,
1,
1
] | -0.691656
| 0
| 0
| 191
| 191
|
[
"Tb",
"B",
"Ir"
] |
mp-998299
|
mp-998299
|
RbSeBr3
|
# generated using pymatgen
data_RbSeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22833300
_cell_length_b 5.71740700
_cell_length_c 7.49085663
_cell_angle_alpha 83.07388725
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSeBr3
_chemical_formula_sum 'Rb2 Se2 Br6'
_cell_volume 392.34937134
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.20137100 0.39400400 1
Rb Rb1 1 0.75000000 0.79862900 0.60599600 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.50000000 0.00000000 0.00000000 1
Br Br4 1 0.97268800 0.27938600 0.69758200 1
Br Br5 1 0.47268800 0.72061400 0.30241800 1
Br Br6 1 0.52731200 0.27938600 0.69758200 1
Br Br7 1 0.02731200 0.72061400 0.30241800 1
Br Br8 1 0.25000000 0.84760600 0.88733600 1
Br Br9 1 0.75000000 0.15239400 0.11266400 1
|
# generated using pymatgen
data_RbSeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71740700
_cell_length_b 9.22833300
_cell_length_c 7.49085663
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.92611275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSeBr3
_chemical_formula_sum 'Rb2 Se2 Br6'
_cell_volume 392.34937130
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79862900 0.75000000 0.39400400 1.0
Rb Rb1 1 0.20137100 0.25000000 0.60599600 1.0
Se Se2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.00000000 0.50000000 0.00000000 1.0
Br Br4 1 0.72061400 0.02731200 0.69758200 1.0
Br Br5 1 0.27938600 0.52731200 0.30241800 1.0
Br Br6 1 0.72061400 0.47268800 0.69758200 1.0
Br Br7 1 0.27938600 0.97268800 0.30241800 1.0
Br Br8 1 0.15239400 0.75000000 0.88733600 1.0
Br Br9 1 0.84760600 0.25000000 0.11266400 1.0
|
[
[
4.210176523871544,
2.9298893924630223,
6.92124975
],
[
0.6039134764750098,
4.5063026067629295,
2.3070832500000003
],
[
0,
0,
0
],
[
-2.457755560227338e-33,
2.0232479007953225e-32,
4.6141665
],
[
3.48990584864575,
5.187353687204038,
0.2520442308960006
],
[
1.3241841517008044,
2.248838312021914,
4.866210730895999
],
[
3.48990584864575,
5.187353687204038,
4.362122269104
],
[
1.3241841517008044,
2.2488383120219138,
8.976288769104
],
[
0.06975282915351029,
6.59840086382516,
6.92124975
],
[
4.744337171193044,
0.8377911354007926,
2.3070832500000003
]
] |
[
[
5.717407,
0,
3.500902090986335e-16
],
[
-0.9033169996534455,
7.436191999225951,
4.586826797400615e-16
],
[
0,
0,
9.228333
]
] |
[
37,
37,
34,
34,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.095797
| 1.3016
| 0.050724
| 11
| 11
|
[
"Br",
"Rb",
"Se"
] |
mp-1209122
|
mp-1209122
|
RbTm(WO4)2
|
# generated using pymatgen
data_RbTm(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08955720
_cell_length_b 6.08955720
_cell_length_c 8.06267100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999129
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTm(WO4)2
_chemical_formula_sum 'Rb1 Tm1 W2 O8'
_cell_volume 258.92920423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1
W W2 1 0.33333300 0.66666700 0.26634700 1
W W3 1 0.66666700 0.33333300 0.73365300 1
O O4 1 0.16842800 0.83157200 0.33650400 1
O O5 1 0.83157200 0.16842800 0.66349600 1
O O6 1 0.16842800 0.33685600 0.33650400 1
O O7 1 0.83157200 0.66314400 0.66349600 1
O O8 1 0.66314400 0.83157200 0.33650400 1
O O9 1 0.33685600 0.16842800 0.66349600 1
O O10 1 0.33333300 0.66666700 0.04656600 1
O O11 1 0.66666700 0.33333300 0.95343400 1
|
# generated using pymatgen
data_RbTm(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08955720
_cell_length_b 6.08955720
_cell_length_c 8.06267100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTm(WO4)2
_chemical_formula_sum 'Rb1 Tm1 W2 O8'
_cell_volume 258.92918166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
W W2 1 0.33333333 0.66666667 0.26634700 1.0
W W3 1 0.66666667 0.33333333 0.73365300 1.0
O O4 1 0.16842800 0.83157200 0.33650400 1.0
O O5 1 0.83157200 0.16842800 0.66349600 1.0
O O6 1 0.16842800 0.33685600 0.33650400 1.0
O O7 1 0.83157200 0.66314400 0.66349600 1.0
O O8 1 0.66314400 0.83157200 0.33650400 1.0
O O9 1 0.33685600 0.16842800 0.66349600 1.0
O O10 1 0.33333333 0.66666667 0.04656600 1.0
O O11 1 0.66666667 0.33333333 0.95343400 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.0313355
],
[
3.044779000849976,
1.7579036671891908,
5.915202767163001
],
[
-1.2615670730927345e-15,
3.515807334378382,
2.1474682328370007
],
[
3.0447790008499758,
3.497229808423526,
5.349549957816001
],
[
-4.984781493057047e-16,
1.7764811931440463,
2.7131210421840004
],
[
4.551079889034473,
0.8882405965720229,
5.349549957816001
],
[
-1.5063008881844981,
4.385470404995549,
2.713121042184001
],
[
1.5384781126654798,
0.888240596572023,
5.349549957816
],
[
1.5063008881844957,
4.385470404995549,
2.7131210421840017
],
[
3.044779000849976,
1.7579036671891908,
7.6872246622140015
],
[
-1.2615670730927345e-15,
3.515807334378382,
0.3754463377860008
]
] |
[
[
6.089558001699953,
0,
1.7250313864057293e-15
],
[
-3.0447790008499784,
5.273711001567572,
3.728778366602359e-16
],
[
0,
0,
8.062671
]
] |
[
37,
69,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.642877
| 4.7609
| 0.035383
| 164
| 164
|
[
"O",
"Rb",
"Tm",
"W"
] |
mp-1207882
|
mp-1207882
|
UMnC2
|
# generated using pymatgen
data_UMnC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18713500
_cell_length_b 5.41577800
_cell_length_c 10.59157900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UMnC2
_chemical_formula_sum 'U4 Mn4 C8'
_cell_volume 182.81929220
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.58266400 0.85855800 1
U U1 1 0.75000000 0.41733600 0.14144200 1
U U2 1 0.75000000 0.91733600 0.35855800 1
U U3 1 0.25000000 0.08266400 0.64144200 1
Mn Mn4 1 0.25000000 0.91843800 0.09739700 1
Mn Mn5 1 0.75000000 0.08156200 0.90260300 1
Mn Mn6 1 0.75000000 0.58156200 0.59739700 1
Mn Mn7 1 0.25000000 0.41843800 0.40260300 1
C C8 1 0.25000000 0.66092800 0.24665700 1
C C9 1 0.75000000 0.33907200 0.75334300 1
C C10 1 0.75000000 0.83907200 0.74665700 1
C C11 1 0.25000000 0.16092800 0.25334300 1
C C12 1 0.25000000 0.72142700 0.51169300 1
C C13 1 0.75000000 0.27857300 0.48830700 1
C C14 1 0.75000000 0.77857300 0.01169300 1
C C15 1 0.25000000 0.22142700 0.98830700 1
|
# generated using pymatgen
data_UMnC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18713500
_cell_length_b 5.41577800
_cell_length_c 10.59157900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UMnC2
_chemical_formula_sum 'U4 Mn4 C8'
_cell_volume 182.81929220
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.08266400 0.35855800 1.0
U U1 1 0.75000000 0.91733600 0.64144200 1.0
U U2 1 0.75000000 0.41733600 0.85855800 1.0
U U3 1 0.25000000 0.58266400 0.14144200 1.0
Mn Mn4 1 0.25000000 0.41843800 0.59739700 1.0
Mn Mn5 1 0.75000000 0.58156200 0.40260300 1.0
Mn Mn6 1 0.75000000 0.08156200 0.09739700 1.0
Mn Mn7 1 0.25000000 0.91843800 0.90260300 1.0
C C8 1 0.25000000 0.16092800 0.74665700 1.0
C C9 1 0.75000000 0.83907200 0.25334300 1.0
C C10 1 0.75000000 0.33907200 0.24665700 1.0
C C11 1 0.25000000 0.66092800 0.75334300 1.0
C C12 1 0.25000000 0.22142700 0.01169300 1.0
C C13 1 0.75000000 0.77857300 0.98830700 1.0
C C14 1 0.75000000 0.27857300 0.51169300 1.0
C C15 1 0.25000000 0.72142700 0.48830700 1.0
|
[
[
0.7967837499999998,
3.155578872592,
9.093484883082
],
[
2.39035125,
2.260199127408,
1.4980941169180004
],
[
2.3903512499999997,
4.968088127408,
3.797695383082
],
[
0.79678375,
0.44768987259200005,
6.7938836169179995
],
[
0.7967837499999997,
4.974056314764001,
1.0315880198630003
],
[
2.39035125,
0.44172168523600003,
9.559990980137
],
[
2.39035125,
3.1496106852360004,
6.327377519862999
],
[
0.7967837499999999,
2.266167314764,
4.264201480136999
],
[
0.7967837499999998,
3.579439321984,
2.612487101403
],
[
2.39035125,
1.836338678016,
7.979091898597
],
[
2.3903512499999997,
4.544227678016001,
7.908276601403
],
[
0.79678375,
0.871550321984,
2.6833023985969997
],
[
0.7967837499999998,
3.9070884752060007,
5.419636833246999
],
[
2.39035125,
1.5086895247940002,
5.1719421667529994
],
[
2.3903512499999997,
4.216578524794,
0.1238473332470004
],
[
0.7967837499999999,
1.1991994752060002,
10.467731666753
]
] |
[
[
3.187135,
0,
1.9515573381002497e-16
],
[
-3.3162075962963273e-16,
5.415778,
3.3162075962963273e-16
],
[
0,
0,
10.591579
]
] |
[
92,
92,
92,
92,
25,
25,
25,
25,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.135879
| 0
| 0
| 62
| 62
|
[
"C",
"Mn",
"U"
] |
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