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-1207139
|
mp-1207139
|
KRb2InF6
|
# generated using pymatgen
data_KRb2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56373652
_cell_length_b 6.56373652
_cell_length_c 6.56373652
_cell_angle_alpha 120.27323510
_cell_angle_beta 120.27323510
_cell_angle_gamma 89.52739086
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2InF6
_chemical_formula_sum 'K1 Rb2 In1 F6'
_cell_volume 199.12467501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
Rb Rb1 1 0.75000000 0.25000000 0.50000000 1
Rb Rb2 1 0.25000000 0.75000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.26315100 0.18592000 0.44907200 1
F F5 1 0.73684900 0.81408000 0.55092800 1
F F6 1 0.18592000 0.73684900 0.92276900 1
F F7 1 0.81408000 0.26315100 0.07723100 1
F F8 1 0.22571200 0.22571200 0.00000000 1
F F9 1 0.77428800 0.77428800 0.00000000 1
|
# generated using pymatgen
data_KRb2InF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53661000
_cell_length_b 6.53661000
_cell_length_c 9.32073000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2InF6
_chemical_formula_sum 'K2 Rb4 In2 F12'
_cell_volume 398.24935041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.25000000 1.0
Rb Rb3 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb4 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb5 1 0.50000000 0.00000000 0.75000000 1.0
In In6 1 0.00000000 0.00000000 0.00000000 1.0
In In7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.23684850 0.68592050 0.50000000 1.0
F F9 1 0.26315150 0.81407950 0.00000000 1.0
F F10 1 0.81407950 0.73684850 0.00000000 1.0
F F11 1 0.18592050 0.26315150 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.22571200 1.0
F F13 1 0.50000000 0.50000000 0.27428800 1.0
F F14 1 0.73684850 0.18592050 0.00000000 1.0
F F15 1 0.76315150 0.31407950 0.50000000 1.0
F F16 1 0.31407950 0.23684850 0.50000000 1.0
F F17 1 0.68592050 0.76315150 0.50000000 1.0
F F18 1 0.50000000 0.50000000 0.72571200 1.0
F F19 1 0.00000000 0.00000000 0.77428800 1.0
|
[
[
1.899911212420846,
2.6758669344497736,
3.308938724187846
],
[
3.7842792305919404,
1.337933467224887,
0.02707046437516869
],
[
0.015543194249751813,
4.013800401674661,
0.027070464000525263
],
[
0,
0,
0
],
[
-0.02966085167382114,
4.356734156259876,
3.057564126474353
],
[
3.8294832765155125,
0.9949997126396732,
-3.003423198098657
],
[
0.5621317752502981,
1.4083141193347857,
-1.4616353009920928
],
[
3.2376906495913946,
3.9434197495647623,
1.515776229367787
],
[
0.8576655191558681,
1.2079505550170546,
1.4937343546277744
],
[
2.9421569056858243,
4.143783313882493,
-1.4395934262520804
]
] |
[
[
5.668647248763034,
0,
-3.2547977954375087
],
[
-1.8688248239213423,
5.351733868899548,
-3.254797796186796
],
[
0,
0,
6.563736519999999
]
] |
[
19,
37,
37,
49,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.998435
| 5.556
| 0.007729
| 87
| 87
|
[
"F",
"In",
"K",
"Rb"
] |
mp-1018743
|
mp-1018743
|
LaNi3Rh2
|
# generated using pymatgen
data_LaNi3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07733020
_cell_length_b 5.07733020
_cell_length_c 4.20455600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000267
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi3Rh2
_chemical_formula_sum 'La1 Ni3 Rh2'
_cell_volume 93.86886758
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
Rh Rh4 1 0.66666700 0.33333300 0.00000000 1
Rh Rh5 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_LaNi3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07733020
_cell_length_b 5.07733020
_cell_length_c 4.20455600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi3Rh2
_chemical_formula_sum 'La1 Ni3 Rh2'
_cell_volume 93.86886993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh4 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh5 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.102278000000001,
2.1985484091496934,
-1.269332447547002
],
[
2.102278000000001,
2.1985484091496934,
1.2693326524529975
],
[
2.102278,
2.6751311419918012e-17,
2.5386651
],
[
4.204556000000001,
1.465698939433129,
2.5386651683019985
],
[
4.204556000000001,
2.931397878866258,
1.3660399689483256e-7
]
] |
[
[
4.204556,
0,
2.5745480236178994e-16
],
[
1.6834587244692313e-15,
4.397096818299387,
-2.538664895094005
],
[
0,
0,
5.0773302
]
] |
[
57,
28,
28,
28,
45,
45
] |
[
1,
1,
1
] | -0.279175
| 0
| 0.064884
| 191
| 191
|
[
"La",
"Ni",
"Rh"
] |
mp-1174008
|
mp-1174008
|
Li3Mn2O5
|
# generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97407234
_cell_length_b 12.67650206
_cell_length_c 5.08307076
_cell_angle_alpha 100.89896041
_cell_angle_beta 77.32183590
_cell_angle_gamma 91.58638912
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 183.57207992
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09987700 0.30006800 0.80004100 1
Li Li1 1 0.59992000 0.79997500 0.79997600 1
Li Li2 1 0.67313300 0.09996200 0.61941200 1
Li Li3 1 0.52668600 0.50006900 0.98056600 1
Li Li4 1 0.84954100 0.71385000 0.21518000 1
Li Li5 1 0.35032400 0.88625200 0.38489700 1
Mn Mn6 1 0.18759700 0.60777700 0.60007700 1
Mn Mn7 1 0.78526100 0.40048900 0.40513600 1
Mn Mn8 1 0.01256700 0.99215700 0.99982100 1
Mn Mn9 1 0.41472500 0.19952800 0.19496000 1
O O10 1 0.41091000 0.04985800 0.26265100 1
O O11 1 0.78923000 0.55009000 0.33732100 1
O O12 1 0.73333200 0.25356100 0.48783100 1
O O13 1 0.46669100 0.34645000 0.11223100 1
O O14 1 0.12003200 0.45598100 0.68734700 1
O O15 1 0.08004900 0.14399400 0.91268900 1
O O16 1 0.59619500 0.64356400 0.85223400 1
O O17 1 0.60386600 0.95640200 0.74765800 1
O O18 1 0.95424600 0.86279400 0.10760000 1
O O19 1 0.24581700 0.73718000 0.49237200 1
|
# generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97407234
_cell_length_b 5.08307076
_cell_length_c 12.67650206
_cell_angle_alpha 100.89896041
_cell_angle_beta 88.41361088
_cell_angle_gamma 102.67816410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 183.57208015
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.42694900 0.31946300 0.29999500 1.0
Li Li3 1 0.57305100 0.68053700 0.70000500 1.0
Li Li4 1 0.25054100 0.91523100 0.91388300 1.0
Li Li5 1 0.74945900 0.08476900 0.08611700 1.0
Mn Mn6 1 0.91248500 0.30012800 0.80781000 1.0
Mn Mn7 1 0.31482100 0.10518700 0.60052200 1.0
Mn Mn8 1 0.08751500 0.69987200 0.19219000 1.0
Mn Mn9 1 0.68517900 0.89481300 0.39947800 1.0
O O10 1 0.68917200 0.96270200 0.24989100 1.0
O O11 1 0.31082800 0.03729800 0.75010900 1.0
O O12 1 0.36675000 0.18788200 0.45359400 1.0
O O13 1 0.63325000 0.81211800 0.54640600 1.0
O O14 1 0.98005000 0.38739800 0.65601400 1.0
O O15 1 0.01995000 0.61260200 0.34398600 1.0
O O16 1 0.50388700 0.55228500 0.84359700 1.0
O O17 1 0.49611300 0.44771500 0.15640300 1.0
O O18 1 0.14583600 0.80765100 0.06282700 1.0
O O19 1 0.85416400 0.19234900 0.93717300 1.0
|
[
[
1.1685037229999051,
3.8970358618899184,
9.649828153576292
],
[
2.6550269655678913,
3.896719243952809,
3.353864478370275
],
[
2.6759752544635558,
3.0171838409343494,
12.060069539382898
],
[
2.634044569864285,
4.776381294146113,
7.323157940129976
],
[
2.7600481762164093,
1.0481515031873025,
3.9041362151498853
],
[
1.4608018999998946,
1.8748506790700021,
1.8406931562395186
],
[
1.2114457042689286,
2.9230021822573047,
5.564192393706171
],
[
2.7758888724011848,
1.9734357625954593,
8.053730852727625
],
[
1.1265801917886504,
4.870173269208252,
1.0613794226354367
],
[
1.445341627512719,
0.9496589695203851,
10.368706304644723
],
[
1.5077434373722616,
1.2793848892259885,
12.330741739339595
],
[
2.713809806756889,
1.6431058332867554,
6.092463600451044
],
[
2.7115965839787193,
2.3762468442762565,
9.99146613367284
],
[
1.509706874347276,
0.5466822723032536,
8.43101745186894
],
[
1.1056527149387003,
3.3480982956654093,
7.566746510063955
],
[
1.232276766907617,
4.445749360035857,
11.734933427013042
],
[
2.7008834076056494,
4.151270323298297,
5.386527045179895
],
[
2.6097621767373673,
3.6418759018961437,
1.3209596178084895
],
[
2.9541298706993038,
0.5241244620455144,
1.9212735564955015
],
[
1.267194457632212,
2.3983662604672293,
3.8250937944664622
]
] |
[
[
2.972932436812559,
0,
0.08233474176080953
],
[
1.0894143550247766,
4.8710451862966,
0.9610949522756055
],
[
0,
0,
12.67650206
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.121805
| 0.8954
| 0.050211
| 2
| 2
|
[
"Li",
"Mn",
"O"
] |
mp-1218253
|
mp-1218253
|
SrLa(RuO3)2
|
# generated using pymatgen
data_SrLa(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64325400
_cell_length_b 5.64822000
_cell_length_c 7.96934600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa(RuO3)2
_chemical_formula_sum 'Sr2 La2 Ru4 O12'
_cell_volume 254.01764484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78672500 0.49453000 0.50000000 1
Sr Sr1 1 0.21327500 0.99453000 0.00000000 1
La La2 1 0.29020200 0.00711000 0.50000000 1
La La3 1 0.70979800 0.50711000 0.00000000 1
Ru Ru4 1 0.24964300 0.49998400 0.75066200 1
Ru Ru5 1 0.75035700 0.99998400 0.25066200 1
Ru Ru6 1 0.24964300 0.49998400 0.24933800 1
Ru Ru7 1 0.75035700 0.99998400 0.74933800 1
O O8 1 0.95405200 0.70348000 0.79389000 1
O O9 1 0.46266100 0.78806000 0.20968500 1
O O10 1 0.53733900 0.28806000 0.29031500 1
O O11 1 0.04594800 0.20348000 0.70611000 1
O O12 1 0.53733900 0.28806000 0.70968500 1
O O13 1 0.04594800 0.20348000 0.29389000 1
O O14 1 0.95405200 0.70348000 0.20611000 1
O O15 1 0.46266100 0.78806000 0.79031500 1
O O16 1 0.24222200 0.58842100 0.50000000 1
O O17 1 0.73588700 0.92689200 0.50000000 1
O O18 1 0.26411300 0.42689200 0.00000000 1
O O19 1 0.75777800 0.08842100 0.00000000 1
|
# generated using pymatgen
data_SrLa(RuO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64325400
_cell_length_b 5.64822000
_cell_length_c 7.96934600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa(RuO3)2
_chemical_formula_sum 'Sr2 La2 Ru4 O12'
_cell_volume 254.01764484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78672500 0.49453000 0.50000000 1.0
Sr Sr1 1 0.21327500 0.99453000 0.00000000 1.0
La La2 1 0.29020200 0.00711000 0.50000000 1.0
La La3 1 0.70979800 0.50711000 0.00000000 1.0
Ru Ru4 1 0.24964300 0.49998400 0.75066200 1.0
Ru Ru5 1 0.75035700 0.99998400 0.25066200 1.0
Ru Ru6 1 0.24964300 0.49998400 0.24933800 1.0
Ru Ru7 1 0.75035700 0.99998400 0.74933800 1.0
O O8 1 0.95405200 0.70348000 0.79389000 1.0
O O9 1 0.46266100 0.78806000 0.20968500 1.0
O O10 1 0.53733900 0.28806000 0.29031500 1.0
O O11 1 0.04594800 0.20348000 0.70611000 1.0
O O12 1 0.53733900 0.28806000 0.70968500 1.0
O O13 1 0.04594800 0.20348000 0.29389000 1.0
O O14 1 0.95405200 0.70348000 0.20611000 1.0
O O15 1 0.46266100 0.78806000 0.79031500 1.0
O O16 1 0.24222200 0.58842100 0.50000000 1.0
O O17 1 0.73588700 0.92689200 0.50000000 1.0
O O18 1 0.26411300 0.42689200 0.00000000 1.0
O O19 1 0.75777800 0.08842100 0.00000000 1.0
|
[
[
4.43968900315,
2.7932142366000003,
3.9846730000000004
],
[
1.2035649968499995,
5.6173242366,
4.176590083541593e-16
],
[
1.637683597308,
0.0401588442,
3.984673
],
[
4.005570402692,
2.8642688441999997,
4.206563322181576e-16
],
[
1.4087988583219997,
2.82401962848,
5.9822852070520005
],
[
4.2344551416780005,
5.64812962848,
1.9976122070520006
],
[
1.4087988583219997,
2.82401962848,
1.9870607929480002
],
[
4.2344551416780005,
5.64812962848,
5.971733792948
],
[
5.383957765208,
3.9734098056000002,
6.32678409594
],
[
2.6109135388939992,
4.4511362532000005,
1.6710523160100004
],
[
3.032340461106,
1.6270262532,
2.31362068399
],
[
0.2592962347919999,
1.1492998056000001,
5.62723490406
],
[
3.032340461106,
1.6270262532,
5.65572531601
],
[
0.2592962347919999,
1.1492998056000001,
2.34211109594
],
[
5.383957765208,
3.9734098056000002,
1.6425619040600004
],
[
2.6109135388939992,
4.4511362532000005,
6.29829368399
],
[
1.3669202703879997,
3.32353126062,
3.9846730000000004
],
[
4.152797256297999,
5.235289932240001,
3.9846730000000004
],
[
1.4904567437019995,
2.41117993224,
2.3890634333141447e-16
],
[
4.276333729611999,
0.49942126062000003,
2.9243065311498086e-16
]
] |
[
[
5.643254,
0,
3.455496473937749e-16
],
[
-3.458537271940032e-16,
5.64822,
3.458537271940032e-16
],
[
0,
0,
7.969346
]
] |
[
38,
38,
57,
57,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.379268
| 0
| 0.018635
| 31
| 31
|
[
"La",
"O",
"Ru",
"Sr"
] |
mp-1224104
|
mp-1224104
|
HoTiFe11
|
# generated using pymatgen
data_HoTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44814903
_cell_length_b 6.44814903
_cell_length_c 6.44814903
_cell_angle_alpha 137.18247524
_cell_angle_beta 97.73705520
_cell_angle_gamma 97.57656335
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTiFe11
_chemical_formula_sum 'Ho1 Ti1 Fe11'
_cell_volume 169.64836390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00637900 0.00000000 0.00637900 1
Ti Ti1 1 0.63329900 0.00000000 0.63329900 1
Fe Fe2 1 0.49968500 0.49786200 0.50032400 1
Fe Fe3 1 0.49968500 0.99936100 0.00182300 1
Fe Fe4 1 0.00246200 0.00063900 0.50032400 1
Fe Fe5 1 0.00246200 0.50213800 0.00182300 1
Fe Fe6 1 0.22723800 0.50000000 0.72723800 1
Fe Fe7 1 0.77617900 0.50000000 0.27617900 1
Fe Fe8 1 0.77753600 0.27827400 0.49926200 1
Fe Fe9 1 0.22098800 0.72172600 0.49926200 1
Fe Fe10 1 0.35454400 0.00000000 0.35454400 1
Fe Fe11 1 0.35671100 0.35694000 0.99977200 1
Fe Fe12 1 0.64283200 0.64306000 0.99977200 1
|
# generated using pymatgen
data_HoTiFe11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70739600
_cell_length_b 8.48304399
_cell_length_c 8.49663999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTiFe11
_chemical_formula_sum 'Ho2 Ti2 Fe22'
_cell_volume 339.29672708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.49362100 0.50000000 1.0
Ho Ho1 1 0.00000000 0.99362100 0.00000000 1.0
Ti Ti2 1 0.50000000 0.86670100 0.50000000 1.0
Ti Ti3 1 0.00000000 0.36670100 0.00000000 1.0
Fe Fe4 1 0.74925050 0.24892650 0.74861150 1.0
Fe Fe5 1 0.25074950 0.24892650 0.74861150 1.0
Fe Fe6 1 0.74925050 0.24892650 0.25138850 1.0
Fe Fe7 1 0.25074950 0.24892650 0.25138850 1.0
Fe Fe8 1 0.00000000 0.27276200 0.50000000 1.0
Fe Fe9 1 0.00000000 0.72382100 0.50000000 1.0
Fe Fe10 1 0.50000000 0.00073800 0.77827400 1.0
Fe Fe11 1 0.50000000 0.00073800 0.22172600 1.0
Fe Fe12 1 0.50000000 0.14545600 0.50000000 1.0
Fe Fe13 1 0.00000000 0.00022850 0.35693950 1.0
Fe Fe14 1 0.00000000 0.00022850 0.64306050 1.0
Fe Fe15 1 0.24925050 0.74892650 0.24861150 1.0
Fe Fe16 1 0.75074950 0.74892650 0.24861150 1.0
Fe Fe17 1 0.24925050 0.74892650 0.75138850 1.0
Fe Fe18 1 0.75074950 0.74892650 0.75138850 1.0
Fe Fe19 1 0.50000000 0.77276200 0.00000000 1.0
Fe Fe20 1 0.50000000 0.22382100 0.00000000 1.0
Fe Fe21 1 0.00000000 0.50073800 0.27827400 1.0
Fe Fe22 1 0.00000000 0.50073800 0.72172600 1.0
Fe Fe23 1 0.00000000 0.64545600 0.00000000 1.0
Fe Fe24 1 0.50000000 0.50022850 0.85693950 1.0
Fe Fe25 1 0.50000000 0.50022850 0.14306050 1.0
|
[
[
2.2087579453600865,
5.964924537042703,
7.2627482865780895
],
[
3.5803232498159008,
2.2013864367380487,
3.7645010357324393
],
[
4.382111273500471,
5.988439146145768,
4.933908534412071
],
[
2.197387924681143,
5.988439146145768,
4.077339364520449
],
[
3.2908052020218124,
3.003500549757423,
7.717340319967158
],
[
1.1060818532024848,
3.003500549757423,
6.860771150075536
],
[
4.883242491743555,
4.639059576130329,
6.889488097909671
],
[
1.7016209280822323,
1.343646495802157,
2.108078080179352
],
[
3.897835649546389,
4.676579695327202,
2.9546694689370505
],
[
2.67632294504699,
1.3355001275221312,
6.070199911790887
],
[
2.9704676279764626,
3.8748137690139752,
5.319968898313756
],
[
5.165499527048846,
2.14415774932944,
6.169583584051125
],
[
5.7934762963685955,
3.861798790066963,
4.567890362597116
]
] |
[
[
4.382585689535883,
0,
1.7182897725212622
],
[
2.1948020736745066,
6.0032190714998,
0.8501944189802215
],
[
0,
0,
6.44814903
]
] |
[
67,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.080787
| 0
| 0.010546
| 44
| 44
|
[
"Fe",
"Ho",
"Ti"
] |
mp-1079171
|
mp-1079171
|
NdNiGe3
|
# generated using pymatgen
data_NdNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14934963
_cell_length_b 11.14934963
_cell_length_c 4.16995200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.57495898
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiGe3
_chemical_formula_sum 'Nd2 Ni2 Ge6'
_cell_volume 189.34784979
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66849000 0.33151000 0.50000000 1
Nd Nd1 1 0.33151000 0.66849000 0.50000000 1
Ni Ni2 1 0.89071800 0.10928200 0.00000000 1
Ni Ni3 1 0.10928200 0.89071800 0.00000000 1
Ge Ge4 1 0.94329600 0.05670400 0.50000000 1
Ge Ge5 1 0.05670400 0.94329600 0.50000000 1
Ge Ge6 1 0.55664700 0.44335300 0.00000000 1
Ge Ge7 1 0.44335300 0.55664700 0.00000000 1
Ge Ge8 1 0.78395300 0.21604700 0.00000000 1
Ge Ge9 1 0.21604700 0.78395300 0.00000000 1
|
# generated using pymatgen
data_NdNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14491200
_cell_length_b 21.91008200
_cell_length_c 4.16995200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiGe3
_chemical_formula_sum 'Nd4 Ni4 Ge12'
_cell_volume 378.69569952
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.83151000 0.50000000 1.0
Nd Nd1 1 0.00000000 0.66849000 0.50000000 1.0
Nd Nd2 1 0.00000000 0.33151000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.16849000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.60928200 0.00000000 1.0
Ni Ni5 1 0.00000000 0.89071800 0.00000000 1.0
Ni Ni6 1 0.00000000 0.10928200 0.00000000 1.0
Ni Ni7 1 0.50000000 0.39071800 0.00000000 1.0
Ge Ge8 1 0.50000000 0.55670400 0.50000000 1.0
Ge Ge9 1 0.00000000 0.94329600 0.50000000 1.0
Ge Ge10 1 0.50000000 0.94335300 0.00000000 1.0
Ge Ge11 1 0.00000000 0.55664700 0.00000000 1.0
Ge Ge12 1 0.50000000 0.71604700 0.00000000 1.0
Ge Ge13 1 0.00000000 0.78395300 0.00000000 1.0
Ge Ge14 1 0.00000000 0.05670400 0.50000000 1.0
Ge Ge15 1 0.50000000 0.44329600 0.50000000 1.0
Ge Ge16 1 0.00000000 0.44335300 0.00000000 1.0
Ge Ge17 1 0.50000000 0.05664700 0.00000000 1.0
Ge Ge18 1 0.00000000 0.21604700 0.00000000 1.0
Ge Ge19 1 0.50000000 0.28395300 0.00000000 1.0
|
[
[
2.7225427139783753,
2.0849760000000006,
3.2420618442032554
],
[
1.3501325900327172,
2.0849760000000006,
7.136826007588925
],
[
3.6276052014381515,
1.6633332746458054e-31,
8.026239003306967
],
[
0.4450701025729398,
6.353607404432526e-32,
2.3526488484852126
],
[
3.841738323572447,
2.0849760000000006,
9.158150673624636
],
[
0.23093698043864547,
2.0849760000000006,
1.2207371781675445
],
[
2.2670424899518618,
1.6633332746458054e-31,
0.8342791795271713
],
[
1.8056328140592293,
1.6633332746458054e-31,
9.544608672265008
],
[
3.1927860226054072,
1.6633332746458054e-31,
5.727776728563425
],
[
0.8798892814056846,
4.169952,
4.651111123228754
]
] |
[
[
4.072675304011091,
0,
-0.7704617782078202
],
[
6.70579425926439e-16,
4.169952,
2.553359184699052e-16
],
[
0,
0,
11.14934963
]
] |
[
60,
60,
28,
28,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.597558
| 0
| 0
| 65
| 65
|
[
"Ge",
"Nd",
"Ni"
] |
mp-16914
|
mp-16914
|
Y2Si5Ni3
|
# generated using pymatgen
data_Y2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87461889
_cell_length_b 7.87461889
_cell_length_c 7.87461889
_cell_angle_alpha 137.88327531
_cell_angle_beta 104.99453842
_cell_angle_gamma 89.97094642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si5Ni3
_chemical_formula_sum 'Y4 Si10 Ni6'
_cell_volume 302.20222579
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36792500 0.63108300 0.73684200 1
Y Y1 1 0.63207500 0.36891700 0.26315800 1
Y Y2 1 0.10575900 0.86891700 0.23684200 1
Y Y3 1 0.89424100 0.13108300 0.76315800 1
Si Si4 1 0.00000000 0.75000000 0.75000000 1
Si Si5 1 0.00000000 0.25000000 0.25000000 1
Si Si6 1 0.73351500 0.48351500 0.75000000 1
Si Si7 1 0.26648500 0.01648500 0.75000000 1
Si Si8 1 0.26648500 0.51648500 0.25000000 1
Si Si9 1 0.73351500 0.98351500 0.25000000 1
Si Si10 1 0.24006800 0.39248900 0.84758000 1
Si Si11 1 0.75993200 0.60751100 0.15242000 1
Si Si12 1 0.54490900 0.89248900 0.65242000 1
Si Si13 1 0.45509100 0.10751100 0.34758000 1
Ni Ni14 1 0.02215200 0.63416000 0.38799200 1
Ni Ni15 1 0.24616800 0.13416000 0.11200800 1
Ni Ni16 1 0.50000000 0.75000000 0.25000000 1
Ni Ni17 1 0.50000000 0.25000000 0.75000000 1
Ni Ni18 1 0.97784800 0.36584000 0.61200800 1
Ni Ni19 1 0.75383200 0.86584000 0.88799200 1
|
# generated using pymatgen
data_Y2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65899600
_cell_length_b 9.58812400
_cell_length_c 11.13921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si5Ni3
_chemical_formula_sum 'Y8 Si20 Ni12'
_cell_volume 604.40445157
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.23684200 0.13108300 1.0
Y Y1 1 0.50000000 0.76315800 0.86891700 1.0
Y Y2 1 0.00000000 0.23684200 0.86891700 1.0
Y Y3 1 0.00000000 0.76315800 0.13108300 1.0
Y Y4 1 0.00000000 0.73684200 0.63108300 1.0
Y Y5 1 0.00000000 0.26315800 0.36891700 1.0
Y Y6 1 0.50000000 0.73684200 0.36891700 1.0
Y Y7 1 0.50000000 0.26315800 0.63108300 1.0
Si Si8 1 0.75000000 0.00000000 0.00000000 1.0
Si Si9 1 0.25000000 0.00000000 0.00000000 1.0
Si Si10 1 0.25000000 0.50000000 0.23351500 1.0
Si Si11 1 0.25000000 0.50000000 0.76648500 1.0
Si Si12 1 0.75000000 0.50000000 0.76648500 1.0
Si Si13 1 0.75000000 0.50000000 0.23351500 1.0
Si Si14 1 0.50000000 0.34757950 0.89248850 1.0
Si Si15 1 0.50000000 0.65242050 0.10751150 1.0
Si Si16 1 0.00000000 0.65242050 0.89248850 1.0
Si Si17 1 0.00000000 0.34757950 0.10751150 1.0
Si Si18 1 0.25000000 0.50000000 0.50000000 1.0
Si Si19 1 0.75000000 0.50000000 0.50000000 1.0
Si Si20 1 0.75000000 0.00000000 0.73351500 1.0
Si Si21 1 0.75000000 0.00000000 0.26648500 1.0
Si Si22 1 0.25000000 0.00000000 0.26648500 1.0
Si Si23 1 0.25000000 0.00000000 0.73351500 1.0
Si Si24 1 0.00000000 0.84757950 0.39248850 1.0
Si Si25 1 0.00000000 0.15242050 0.60751150 1.0
Si Si26 1 0.50000000 0.15242050 0.39248850 1.0
Si Si27 1 0.50000000 0.84757950 0.60751150 1.0
Ni Ni28 1 0.00000000 0.38799200 0.63416000 1.0
Ni Ni29 1 0.50000000 0.61200800 0.63416000 1.0
Ni Ni30 1 0.75000000 0.50000000 0.00000000 1.0
Ni Ni31 1 0.25000000 0.50000000 0.00000000 1.0
Ni Ni32 1 0.00000000 0.61200800 0.36584000 1.0
Ni Ni33 1 0.50000000 0.38799200 0.36584000 1.0
Ni Ni34 1 0.50000000 0.88799200 0.13416000 1.0
Ni Ni35 1 0.00000000 0.11200800 0.13416000 1.0
Ni Ni36 1 0.25000000 0.00000000 0.50000000 1.0
Ni Ni37 1 0.75000000 0.00000000 0.50000000 1.0
Ni Ni38 1 0.50000000 0.11200800 0.86584000 1.0
Ni Ni39 1 0.00000000 0.88799200 0.86584000 1.0
|
[
[
3.5704835719519856,
0.7685363214856054,
6.476054191436295
],
[
3.9581080472859456,
6.498328167452495,
5.469324192498668
],
[
5.415725584957694,
2.673661117092551,
9.558249980483309
],
[
2.112866034280237,
4.593203371845549,
2.387128403451654
],
[
1.3202648512598891,
2.7644311342581657e-16,
8.382964693173921
],
[
3.960794553779669,
1.9513666814575324e-16,
9.399656300022505
],
[
5.792934762848136,
1.9365103833346693,
4.64126092436019
],
[
4.376186558909575,
5.330354105603431,
8.320809066423356
],
[
1.7356568563897956,
5.330354105603431,
7.304117459574773
],
[
3.152405060328355,
1.9365103833346693,
3.6245693175116047
],
[
3.095584126656917,
3.3070846271353296,
7.709445001766429
],
[
4.433007492581014,
3.95977986180277,
4.235933382168534
],
[
6.421256830412334,
5.522315597943219,
6.946705730372074
],
[
1.107334788825597,
1.7445488909948805,
4.998672653562891
],
[
5.043298336393473,
5.477994991425186,
10.525510067175045
],
[
2.9062518103695565,
7.105888906779143,
8.201182719970145
],
[
2.4440309583590754,
3.63343224446905,
5.464343388543188
],
[
5.084560660878855,
3.63343224446905,
6.481034995391774
],
[
2.485293282844458,
1.788869497512914,
1.4198683167599166
],
[
4.622339808868373,
0.160975582158957,
3.7441956639648173
]
] |
[
[
5.281059405039559,
0,
2.033383213697169
],
[
2.2475322141983716,
7.2668644889381,
2.0373762804881648
],
[
0,
0,
7.8746188897496285
]
] |
[
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.754283
| 0
| 0.009481
| 72
| 72
|
[
"Ni",
"Si",
"Y"
] |
mp-5215
|
mp-5215
|
NdNiGe2
|
# generated using pymatgen
data_NdNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65783157
_cell_length_b 8.65783157
_cell_length_c 4.25259500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.68480338
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiGe2
_chemical_formula_sum 'Nd2 Ni2 Ge4'
_cell_volume 151.19774170
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10861200 0.89138800 0.75000000 1
Nd Nd1 1 0.89138800 0.10861200 0.25000000 1
Ni Ni2 1 0.31885600 0.68114400 0.75000000 1
Ni Ni3 1 0.68114400 0.31885600 0.25000000 1
Ge Ge4 1 0.74922100 0.25077900 0.75000000 1
Ge Ge5 1 0.45789500 0.54210500 0.75000000 1
Ge Ge6 1 0.25077900 0.74922100 0.25000000 1
Ge Ge7 1 0.54210500 0.45789500 0.25000000 1
|
# generated using pymatgen
data_NdNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23523600
_cell_length_b 16.78972799
_cell_length_c 4.25259500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiGe2
_chemical_formula_sum 'Nd4 Ni4 Ge8'
_cell_volume 302.39548305
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.89138800 0.75000000 1.0
Nd Nd1 1 0.50000000 0.60861200 0.25000000 1.0
Nd Nd2 1 0.50000000 0.39138800 0.75000000 1.0
Nd Nd3 1 0.00000000 0.10861200 0.25000000 1.0
Ni Ni4 1 0.00000000 0.68114400 0.75000000 1.0
Ni Ni5 1 0.50000000 0.81885600 0.25000000 1.0
Ni Ni6 1 0.50000000 0.18114400 0.75000000 1.0
Ni Ni7 1 0.00000000 0.31885600 0.25000000 1.0
Ge Ge8 1 0.50000000 0.75077900 0.75000000 1.0
Ge Ge9 1 0.00000000 0.54210500 0.75000000 1.0
Ge Ge10 1 0.00000000 0.74922100 0.25000000 1.0
Ge Ge11 1 0.50000000 0.95789500 0.25000000 1.0
Ge Ge12 1 0.00000000 0.25077900 0.75000000 1.0
Ge Ge13 1 0.50000000 0.04210500 0.75000000 1.0
Ge Ge14 1 0.50000000 0.24922100 0.25000000 1.0
Ge Ge15 1 0.00000000 0.45789500 0.25000000 1.0
|
[
[
0.44602577654510744,
3.1894462500000005,
1.7681780825968294
],
[
3.6605718051687677,
1.0631487499999999,
5.853757616184053
],
[
1.3094132785149595,
3.1894462500000005,
5.190901472254397
],
[
2.7971843031989163,
1.0631487499999999,
2.4310342265264855
],
[
3.0767491467692523,
3.1894462500000005,
3.5393119428832827
],
[
1.8803904996788754,
3.1894462500000005,
7.454424033538422
],
[
1.0298484349446242,
1.0631487499999999,
4.0826237558976
],
[
2.2262070820350006,
1.0631487499999999,
0.16751166524245964
]
] |
[
[
4.106597581713876,
0,
-1.0358958712191189
],
[
6.838694339401616e-16,
4.252595,
2.6039634274100196e-16
],
[
0,
0,
8.65783157
]
] |
[
60,
60,
28,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.744846
| 0
| 0
| 63
| 63
|
[
"Nd",
"Ni",
"Ge"
] |
mp-1224895
|
mp-1224895
|
GaFe2Co
|
# generated using pymatgen
data_GaFe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03858947
_cell_length_b 4.03858947
_cell_length_c 4.03858947
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe2Co
_chemical_formula_sum 'Ga1 Fe2 Co1'
_cell_volume 46.57728047
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_GaFe2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71142800
_cell_length_b 5.71142800
_cell_length_c 5.71142800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe2Co
_chemical_formula_sum 'Ga4 Fe8 Co4'
_cell_volume 186.30912203
_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
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe9 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.50000000 1.0
Co Co12 1 0.75000000 0.75000000 0.25000000 1.0
Co Co13 1 0.75000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.4975210764763323,
2.4731208705192875,
6.057884205
],
[
2.3316807176508885,
1.6487472470128588,
4.03858947
],
[
1.1658403588254442,
0.8243736235064294,
2.019294735000001
]
] |
[
[
3.4975210764763323,
0,
2.0192947349999995
],
[
1.1658403588254438,
3.2974944940257163,
2.019294735
],
[
0,
0,
4.03858947
]
] |
[
31,
26,
26,
27
] |
[
1,
1,
1
] | -0.154365
| 0
| 0.033829
| 216
| 216
|
[
"Co",
"Fe",
"Ga"
] |
mp-1212356
|
mp-1212356
|
Ho2CoPtO6
|
# generated using pymatgen
data_Ho2CoPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76691900
_cell_length_b 5.33001900
_cell_length_c 9.33213695
_cell_angle_alpha 55.43263033
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CoPtO6
_chemical_formula_sum 'Ho4 Co2 Pt2 O12'
_cell_volume 236.20877248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07465700 0.72209900 0.75271500 1
Ho Ho1 1 0.92534300 0.27790100 0.24728500 1
Ho Ho2 1 0.57465700 0.27790100 0.74728500 1
Ho Ho3 1 0.42534300 0.72209900 0.25271500 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.44599000 0.88027800 0.74898000 1
O O9 1 0.55401000 0.11972200 0.25102000 1
O O10 1 0.94599000 0.11972200 0.75102000 1
O O11 1 0.05401000 0.88027800 0.24898000 1
O O12 1 0.80255500 0.74796000 0.56784500 1
O O13 1 0.19744500 0.25204000 0.43215500 1
O O14 1 0.30255500 0.25204000 0.93215500 1
O O15 1 0.69744500 0.74796000 0.06784500 1
O O16 1 0.31141300 0.62562200 0.55748800 1
O O17 1 0.68858700 0.37437800 0.44251200 1
O O18 1 0.81141300 0.37437800 0.94251200 1
O O19 1 0.18858700 0.62562200 0.05748800 1
|
# generated using pymatgen
data_Ho2CoPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33001900
_cell_length_b 5.76691900
_cell_length_c 9.33213695
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.56736967
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CoPtO6
_chemical_formula_sum 'Ho4 Co2 Pt2 O12'
_cell_volume 236.20877252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27790100 0.92534300 0.75271500 1.0
Ho Ho1 1 0.72209900 0.07465700 0.24728500 1.0
Ho Ho2 1 0.72209900 0.42534300 0.74728500 1.0
Ho Ho3 1 0.27790100 0.57465700 0.25271500 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.11972200 0.55401000 0.74898000 1.0
O O9 1 0.88027800 0.44599000 0.25102000 1.0
O O10 1 0.88027800 0.05401000 0.75102000 1.0
O O11 1 0.11972200 0.94599000 0.24898000 1.0
O O12 1 0.25204000 0.19744500 0.56784500 1.0
O O13 1 0.74796000 0.80255500 0.43215500 1.0
O O14 1 0.74796000 0.69744500 0.93215500 1.0
O O15 1 0.25204000 0.30255500 0.06784500 1.0
O O16 1 0.37437800 0.68858700 0.55748800 1.0
O O17 1 0.62562200 0.31141300 0.44251200 1.0
O O18 1 0.62562200 0.18858700 0.94251200 1.0
O O19 1 0.37437800 0.81141300 0.05748800 1.0
|
[
[
2.530741093623161,
0.430540871783,
1.9119075421890122
],
[
2.799221994287391,
5.3363781282169995,
5.7972246311394695
],
[
0.1342404503321146,
3.3140003717829996,
1.9426585444752293
],
[
5.195722637578438,
2.452918628217,
5.766473628853252
],
[
2.664981543955276,
2.8834595,
0.012206779591784215
],
[
-9.975237832446384e-50,
1.6290799664673165e-33,
3.8423593070724564
],
[
2.6649815439552755,
2.8834595,
3.8545660866642404
],
[
0,
0,
0
],
[
3.3539219127724174,
2.5719882048099993,
1.9443804939473908
],
[
1.9760411751381337,
3.19493079519,
5.764751679381091
],
[
4.64102271909341,
5.45544770481,
1.9345991519004189
],
[
0.6889403688171426,
0.31147129519,
5.774533021428062
],
[
1.6832289929775923,
4.628269678045,
3.3286994967537615
],
[
3.64673409493296,
1.138649321955,
4.38043267657472
],
[
0.9817525509776834,
1.744810178045,
0.5258665899104793
],
[
4.348210536932868,
4.022108821954999,
7.183265583418002
],
[
0.9759695410273005,
1.7958935465469998,
3.405050570204598
],
[
4.353993546883251,
3.9710254534529996,
4.304081603123884
],
[
1.6890120029279752,
4.679353046547,
0.4495155164596437
],
[
3.6409510849825772,
1.087565953453,
7.259616656868837
]
] |
[
[
5.329963087910552,
0,
0.024413559183567846
],
[
-3.5312194471460275e-16,
5.766919,
3.5312194471460275e-16
],
[
0,
0,
7.684718614144913
]
] |
[
67,
67,
67,
67,
27,
27,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.585264
| 1.7584
| 0.03826
| 14
| 14
|
[
"Co",
"Ho",
"O",
"Pt"
] |
mp-1102866
|
mp-1102866
|
YbSiPt
|
# generated using pymatgen
data_YbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35954800
_cell_length_b 7.08089200
_cell_length_c 7.19668900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSiPt
_chemical_formula_sum 'Yb4 Si4 Pt4'
_cell_volume 222.15810873
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.48784700 0.68477300 1
Yb Yb1 1 0.25000000 0.98784700 0.81522700 1
Yb Yb2 1 0.75000000 0.51215300 0.31522700 1
Yb Yb3 1 0.75000000 0.01215300 0.18477300 1
Si Si4 1 0.25000000 0.83216900 0.42272800 1
Si Si5 1 0.25000000 0.33216900 0.07727200 1
Si Si6 1 0.75000000 0.16783100 0.57727200 1
Si Si7 1 0.75000000 0.66783100 0.92272800 1
Pt Pt8 1 0.25000000 0.19584600 0.39501000 1
Pt Pt9 1 0.25000000 0.69584600 0.10499000 1
Pt Pt10 1 0.75000000 0.80415400 0.60499000 1
Pt Pt11 1 0.75000000 0.30415400 0.89501000 1
|
# generated using pymatgen
data_YbSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35954800
_cell_length_b 7.08089200
_cell_length_c 7.19668900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSiPt
_chemical_formula_sum 'Yb4 Si4 Pt4'
_cell_volume 222.15810873
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.48784700 0.31522700 1.0
Yb Yb1 1 0.25000000 0.98784700 0.18477300 1.0
Yb Yb2 1 0.75000000 0.51215300 0.68477300 1.0
Yb Yb3 1 0.75000000 0.01215300 0.81522700 1.0
Si Si4 1 0.25000000 0.83216900 0.57727200 1.0
Si Si5 1 0.25000000 0.33216900 0.92272800 1.0
Si Si6 1 0.75000000 0.16783100 0.42272800 1.0
Si Si7 1 0.75000000 0.66783100 0.07727200 1.0
Pt Pt8 1 0.25000000 0.19584600 0.60499000 1.0
Pt Pt9 1 0.25000000 0.69584600 0.89501000 1.0
Pt Pt10 1 0.75000000 0.80415400 0.39501000 1.0
Pt Pt11 1 0.75000000 0.30415400 0.10499000 1.0
|
[
[
1.0898869999999998,
3.454391919524,
4.9280983165970005
],
[
1.0898869999999996,
6.9948379195240005,
5.866935183403001
],
[
3.2696609999999997,
3.626500080476,
2.2685906834030005
],
[
3.269661,
0.08605408047600001,
1.3297538165970002
],
[
1.0898869999999996,
5.892498814748,
3.0422419475920006
],
[
1.0898869999999998,
2.352052814748,
0.5561025524080002
],
[
3.269661,
1.1883931852520002,
4.154447052408001
],
[
3.2696609999999997,
4.728839185252,
6.640586447592001
],
[
1.089887,
1.386764374632,
2.84276412189
],
[
1.0898869999999998,
4.927210374632,
0.7555803781100003
],
[
3.2696609999999997,
5.694127625368001,
4.353924878110001
],
[
3.269661,
2.153681625368,
6.441108621890001
]
] |
[
[
4.359548,
0,
2.669453251964623e-16
],
[
-4.3357958614540504e-16,
7.080892,
4.3357958614540504e-16
],
[
0,
0,
7.196689
]
] |
[
70,
70,
70,
70,
14,
14,
14,
14,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.010268
| 0
| 0
| 62
| 62
|
[
"Pt",
"Si",
"Yb"
] |
mp-1206944
|
mp-1206944
|
LaMgCu
|
# generated using pymatgen
data_LaMgCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70633312
_cell_length_b 7.70633312
_cell_length_c 4.16539300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999246
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgCu
_chemical_formula_sum 'La3 Mg3 Cu3'
_cell_volume 214.23094534
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.58674900 0.00000000 0.00000000 1
La La1 1 0.00000000 0.58674900 0.00000000 1
La La2 1 0.41325100 0.41325100 0.00000000 1
Mg Mg3 1 0.23895800 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.23895800 0.50000000 1
Mg Mg5 1 0.76104200 0.76104200 0.50000000 1
Cu Cu6 1 0.33333300 0.66666700 0.50000000 1
Cu Cu7 1 0.66666700 0.33333300 0.50000000 1
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LaMgCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70633312
_cell_length_b 7.70633312
_cell_length_c 4.16539300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgCu
_chemical_formula_sum 'La3 Mg3 Cu3'
_cell_volume 214.23092897
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.58674900 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.58674900 0.00000000 1.0
La La2 1 0.41325100 0.41325100 0.00000000 1.0
Mg Mg3 1 0.23895800 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.23895800 0.50000000 1.0
Mg Mg5 1 0.76104200 0.76104200 0.50000000 1.0
Cu Cu6 1 0.33333333 0.66666667 0.50000000 1.0
Cu Cu7 1 0.66666667 0.33333333 0.50000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0559146136553093e-15,
2.757987897543161,
1.5923245711413643
],
[
4.165393,
3.6959568979833044e-16,
4.521683251826879
],
[
1.4992264837777501e-15,
3.9158928614705153,
5.445490978763593
],
[
2.0826965000000017,
5.079103560601286,
2.932420916756561
],
[
2.0826965,
1.3144023706905614e-16,
1.8414899496889596
],
[
2.0826965000000004,
1.5947771984123893,
6.7855879352863155
],
[
2.0826965000000017,
4.449253839342451,
-5.855121087177549e-7
],
[
2.082696500000001,
2.2246269196712265,
3.8531662672439464
],
[
0,
0,
0
]
] |
[
[
4.165393,
0,
2.5505676023203953e-16
],
[
2.5551410974330594e-15,
6.673880759013676,
-3.853167438268162
],
[
0,
0,
7.706333119999999
]
] |
[
57,
57,
57,
12,
12,
12,
29,
29,
29
] |
[
1,
1,
1
] | -0.180239
| 0
| 0
| 189
| 189
|
[
"Cu",
"La",
"Mg"
] |
mp-1017554
|
mp-1017554
|
CdNi3N
|
# generated using pymatgen
data_CdNi3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84975400
_cell_length_b 3.84975400
_cell_length_c 3.84975400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdNi3N
_chemical_formula_sum 'Cd1 Ni3 N1'
_cell_volume 57.05568669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CdNi3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84975400
_cell_length_b 3.84975400
_cell_length_c 3.84975400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdNi3N
_chemical_formula_sum 'Cd1 Ni3 N1'
_cell_volume 57.05568669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9248769999999997,
1.924877,
2.35729445680236e-16
],
[
1.924877,
0,
1.9248770000000002
],
[
-1.17864722840118e-16,
1.924877,
1.9248770000000002
],
[
1.9248769999999997,
1.924877,
1.9248770000000002
]
] |
[
[
3.849754,
0,
2.35729445680236e-16
],
[
-2.35729445680236e-16,
3.849754,
2.35729445680236e-16
],
[
0,
0,
3.849754
]
] |
[
48,
28,
28,
28,
7
] |
[
1,
1,
1
] | -0.135519
| 0
| 0
| 221
| 221
|
[
"Cd",
"Ni",
"N"
] |
mp-3717
|
mp-3717
|
LuBRh3
|
# generated using pymatgen
data_LuBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17618300
_cell_length_b 4.17618300
_cell_length_c 4.17618300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBRh3
_chemical_formula_sum 'Lu1 B1 Rh3'
_cell_volume 72.83473819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LuBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17618300
_cell_length_b 4.17618300
_cell_length_c 4.17618300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBRh3
_chemical_formula_sum 'Lu1 B1 Rh3'
_cell_volume 72.83473819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0880915,
2.0880915,
2.0880915000000004
],
[
-1.2785872859008976e-16,
2.0880915,
2.0880915
],
[
2.0880915,
2.0880915,
2.5571745718017952e-16
],
[
2.0880915,
0,
2.0880915
]
] |
[
[
4.176183,
0,
2.5571745718017952e-16
],
[
-2.5571745718017952e-16,
4.176183,
2.5571745718017952e-16
],
[
0,
0,
4.176183
]
] |
[
71,
5,
45,
45,
45
] |
[
1,
1,
1
] | -0.832442
| 0
| 0
| 221
| 221
|
[
"Lu",
"B",
"Rh"
] |
mp-9274
|
mp-9274
|
Rb3Sb2Au3
|
# generated using pymatgen
data_Rb3Sb2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28966327
_cell_length_b 8.28966327
_cell_length_c 8.28966308
_cell_angle_alpha 47.35309048
_cell_angle_beta 47.35309048
_cell_angle_gamma 47.35308810
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb2Au3
_chemical_formula_sum 'Rb3 Sb2 Au3'
_cell_volume 281.94274241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.91821900 0.91821900 0.91821900 1
Rb Rb2 1 0.08178100 0.08178100 0.08178100 1
Sb Sb3 1 0.24773500 0.24773500 0.24773500 1
Sb Sb4 1 0.75226500 0.75226500 0.75226500 1
Au Au5 1 0.00000000 0.50000000 0.50000000 1
Au Au6 1 0.50000000 0.00000000 0.50000000 1
Au Au7 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Rb3Sb2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65780812
_cell_length_b 6.65780812
_cell_length_c 22.03377898
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb2Au3
_chemical_formula_sum 'Rb9 Sb6 Au9'
_cell_volume 845.82821806
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.66666667 0.33333333 0.83333333 1.0
Rb Rb1 1 0.00000000 0.00000000 0.91821900 1.0
Rb Rb2 1 0.33333333 0.66666667 0.74844767 1.0
Rb Rb3 1 0.33333333 0.66666667 0.16666667 1.0
Rb Rb4 1 0.66666667 0.33333333 0.25155233 1.0
Rb Rb5 1 0.00000000 0.00000000 0.08178100 1.0
Rb Rb6 1 1.00000000 1.00000000 0.50000000 1.0
Rb Rb7 1 0.33333333 0.66666667 0.58488567 1.0
Rb Rb8 1 0.66666667 0.33333333 0.41511433 1.0
Sb Sb9 1 0.33333333 0.66666667 0.91440167 1.0
Sb Sb10 1 0.00000000 0.00000000 0.75226500 1.0
Sb Sb11 1 0.00000000 0.00000000 0.24773500 1.0
Sb Sb12 1 0.66666667 0.33333333 0.08559833 1.0
Sb Sb13 1 0.66666667 0.33333333 0.58106833 1.0
Sb Sb14 1 0.33333333 0.66666667 0.41893167 1.0
Au Au15 1 0.00000000 0.50000000 0.00000000 1.0
Au Au16 1 0.50000000 0.50000000 0.00000000 1.0
Au Au17 1 0.50000000 0.00000000 0.00000000 1.0
Au Au18 1 0.66666667 0.83333333 0.33333333 1.0
Au Au19 1 0.16666667 0.83333333 0.33333333 1.0
Au Au20 1 0.16666667 0.33333333 0.33333333 1.0
Au Au21 1 0.33333333 0.16666667 0.66666667 1.0
Au Au22 1 0.83333333 0.16666667 0.66666667 1.0
Au Au23 1 0.83333333 0.66666667 0.66666667 1.0
|
[
[
4.279970629906725,
2.7890049582485936,
6.818426775929545
],
[
7.859900703644646,
5.121834687516132,
6.943702696916418
],
[
0.7000405561688038,
0.45617522898105656,
6.693150854942669
],
[
2.1205970479998846,
1.3818682866634306,
3.4534302621746114
],
[
6.439344211813563,
4.196141629833757,
10.183423289684479
],
[
3.0487005059854986,
3.9242769966069525e-17,
1.3367976179647734
],
[
1.2312701239212258,
2.789004958248594,
1.3367976179647731
],
[
4.279970629906725,
2.7890049582485936,
2.6735952359295445
]
] |
[
[
6.097401011970997,
0,
2.673595235929545
],
[
2.4625402478424516,
5.578009916497188,
2.6735952359295445
],
[
0,
0,
8.28966308
]
] |
[
37,
37,
37,
51,
51,
79,
79,
79
] |
[
1,
1,
1
] | -0.461998
| 1.4027
| 0
| 166
| 166
|
[
"Rb",
"Sb",
"Au"
] |
mp-1209937
|
mp-1209937
|
NdLuO3
|
# generated using pymatgen
data_NdLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73166100
_cell_length_b 5.97958100
_cell_length_c 8.32714300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdLuO3
_chemical_formula_sum 'Nd4 Lu4 O12'
_cell_volume 285.39559925
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.01447300 0.44545000 0.25000000 1
Nd Nd1 1 0.98552700 0.55455000 0.75000000 1
Nd Nd2 1 0.51447300 0.05455000 0.75000000 1
Nd Nd3 1 0.48552700 0.94545000 0.25000000 1
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1
Lu Lu5 1 0.50000000 0.50000000 0.00000000 1
Lu Lu6 1 0.00000000 0.00000000 0.50000000 1
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.31121900 0.19107700 0.06499900 1
O O9 1 0.68878100 0.80892300 0.93500100 1
O O10 1 0.81121900 0.30892300 0.93500100 1
O O11 1 0.68878100 0.80892300 0.56499900 1
O O12 1 0.18878100 0.69107700 0.06499900 1
O O13 1 0.31121900 0.19107700 0.43500100 1
O O14 1 0.18878100 0.69107700 0.43500100 1
O O15 1 0.81121900 0.30892300 0.56499900 1
O O16 1 0.62397000 0.55409700 0.25000000 1
O O17 1 0.37603000 0.44590300 0.75000000 1
O O18 1 0.12397000 0.94590300 0.75000000 1
O O19 1 0.87603000 0.05409700 0.25000000 1
|
# generated using pymatgen
data_NdLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73166100
_cell_length_b 5.97958100
_cell_length_c 8.32714300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdLuO3
_chemical_formula_sum 'Nd4 Lu4 O12'
_cell_volume 285.39559925
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.01447300 0.44545000 0.25000000 1.0
Nd Nd1 1 0.98552700 0.55455000 0.75000000 1.0
Nd Nd2 1 0.51447300 0.05455000 0.75000000 1.0
Nd Nd3 1 0.48552700 0.94545000 0.25000000 1.0
Lu Lu4 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu5 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu6 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.31121900 0.19107700 0.06499900 1.0
O O9 1 0.68878100 0.80892300 0.93500100 1.0
O O10 1 0.81121900 0.30892300 0.93500100 1.0
O O11 1 0.68878100 0.80892300 0.56499900 1.0
O O12 1 0.18878100 0.69107700 0.06499900 1.0
O O13 1 0.31121900 0.19107700 0.43500100 1.0
O O14 1 0.18878100 0.69107700 0.43500100 1.0
O O15 1 0.81121900 0.30892300 0.56499900 1.0
O O16 1 0.62397000 0.55409700 0.25000000 1.0
O O17 1 0.37603000 0.44590300 0.75000000 1.0
O O18 1 0.12397000 0.94590300 0.75000000 1.0
O O19 1 0.87603000 0.05409700 0.25000000 1.0
|
[
[
0.08295432965299983,
2.66360435645,
2.08178575
],
[
5.648706670347,
3.3159766435499995,
6.2453572500000005
],
[
2.9487848296529995,
0.32618614355,
6.24535725
],
[
2.7828761703469995,
5.653394856449999,
2.0817857500000003
],
[
0,
0,
0
],
[
2.8658305,
2.9897905,
3.5855337573350117e-16
],
[
0,
0,
4.1635715
],
[
2.8658305,
2.9897905,
4.1635715
],
[
1.783801804759,
1.1425603987369999,
0.5412559678570001
],
[
3.947859195240999,
4.837020601262999,
7.785887032143
],
[
4.649632304759,
1.847230101263,
7.785887032143
],
[
3.947859195240999,
4.837020601262999,
4.704827467857
],
[
1.0820286952409999,
4.132350898737,
0.5412559678570003
],
[
1.783801804759,
1.1425603987369999,
3.6223155321430003
],
[
1.0820286952409999,
4.132350898737,
3.6223155321430003
],
[
4.649632304759,
1.847230101263,
4.704827467857
],
[
3.57638451417,
3.3132678933569997,
2.0817857500000003
],
[
2.15527648583,
2.666313106643,
6.24535725
],
[
0.7105540141699996,
5.656103606643,
6.24535725
],
[
5.0211069858299995,
0.323477393357,
2.0817857500000003
]
] |
[
[
5.731661,
0,
3.5096301487238586e-16
],
[
-3.6614373659461644e-16,
5.979581,
3.6614373659461644e-16
],
[
0,
0,
8.327143
]
] |
[
60,
60,
60,
60,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.930141
| 4.8869
| 0.022673
| 62
| 62
|
[
"Lu",
"Nd",
"O"
] |
mp-1221751
|
mp-1221751
|
MnFeSn4
|
# generated using pymatgen
data_MnFeSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31347233
_cell_length_b 5.31347233
_cell_length_c 5.31347233
_cell_angle_alpha 104.44570089
_cell_angle_beta 104.44570089
_cell_angle_gamma 120.07116285
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeSn4
_chemical_formula_sum 'Mn1 Fe1 Sn4'
_cell_volume 112.47092396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.91275400 0.41275400 0.82550800 1
Sn Sn3 1 0.58724600 0.08724600 0.17449200 1
Sn Sn4 1 0.08724600 0.91275400 0.50000000 1
Sn Sn5 1 0.41275400 0.58724600 0.50000000 1
|
# generated using pymatgen
data_MnFeSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50998000
_cell_length_b 6.50998000
_cell_length_c 5.30775600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeSn4
_chemical_formula_sum 'Mn2 Fe2 Sn8'
_cell_volume 224.94184746
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.66275400 0.16275400 0.25000000 1.0
Sn Sn5 1 0.33724600 0.83724600 0.25000000 1.0
Sn Sn6 1 0.66275400 0.83724600 0.75000000 1.0
Sn Sn7 1 0.33724600 0.16275400 0.75000000 1.0
Sn Sn8 1 0.16275400 0.66275400 0.75000000 1.0
Sn Sn9 1 0.83724600 0.33724600 0.75000000 1.0
Sn Sn10 1 0.16275400 0.33724600 0.25000000 1.0
Sn Sn11 1 0.83724600 0.66275400 0.25000000 1.0
|
[
[
2.2991493680804673,
1.2090048457581304e-16,
6.638983783062119
],
[
0,
0,
0
],
[
4.598298736060064,
3.8000205267754135,
5.3077590710660845
],
[
4.598298736139613,
0.8032304735485247,
5.3077590711119464
],
[
3.0475408805245077,
2.3016255001619688,
2.6841344488966
],
[
1.5507578555142345,
2.3016255001619688,
5.280360787157192
]
] |
[
[
4.598298736160935,
0,
2.651022906124238
],
[
2.2991493679582753,
4.6032510003239375,
1.3255114529916738
],
[
0,
0,
5.31347233
]
] |
[
25,
26,
50,
50,
50,
50
] |
[
1,
1,
1
] | 0.019409
| 0
| 0.02032
| 97
| 97
|
[
"Fe",
"Mn",
"Sn"
] |
mp-1215998
|
mp-1215998
|
Yb(CuTe)3
|
# generated using pymatgen
data_Yb(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44141110
_cell_length_b 8.44141110
_cell_length_c 8.44141145
_cell_angle_alpha 52.21638379
_cell_angle_beta 52.21638379
_cell_angle_gamma 52.21638079
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CuTe)3
_chemical_formula_sum 'Yb2 Cu6 Te6'
_cell_volume 347.54753942
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66642200 0.66642200 0.66642200 1
Yb Yb1 1 0.33357800 0.33357800 0.33357800 1
Cu Cu2 1 0.87386400 0.53337300 0.21730800 1
Cu Cu3 1 0.53337300 0.21730800 0.87386400 1
Cu Cu4 1 0.21730800 0.87386400 0.53337300 1
Cu Cu5 1 0.78269200 0.12613600 0.46662700 1
Cu Cu6 1 0.46662700 0.78269200 0.12613600 1
Cu Cu7 1 0.12613600 0.46662700 0.78269200 1
Te Te8 1 0.08522700 0.76135700 0.41071100 1
Te Te9 1 0.41071100 0.08522700 0.76135700 1
Te Te10 1 0.76135700 0.41071100 0.08522700 1
Te Te11 1 0.23864300 0.58928900 0.91477300 1
Te Te12 1 0.58928900 0.91477300 0.23864300 1
Te Te13 1 0.91477300 0.23864300 0.58928900 1
|
# generated using pymatgen
data_Yb(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42958227
_cell_length_b 7.42958227
_cell_length_c 21.81102308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(CuTe)3
_chemical_formula_sum 'Yb6 Cu18 Te18'
_cell_volume 1042.64259107
_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
Yb Yb0 1 0.33333333 0.66666667 0.00024467 1.0
Yb Yb1 1 0.33333333 0.66666667 0.33308867 1.0
Yb Yb2 1 0.00000000 0.00000000 0.33357800 1.0
Yb Yb3 1 0.00000000 0.00000000 0.66642200 1.0
Yb Yb4 1 0.66666667 0.33333333 0.66691133 1.0
Yb Yb5 1 0.66666667 0.33333333 0.99975533 1.0
Cu Cu6 1 0.65754033 0.99901567 0.12515167 1.0
Cu Cu7 1 0.00098433 0.65852467 0.12515167 1.0
Cu Cu8 1 0.34147533 0.34245967 0.12515167 1.0
Cu Cu9 1 0.32519133 0.99087367 0.20818167 1.0
Cu Cu10 1 0.66568233 0.67480867 0.20818167 1.0
Cu Cu11 1 0.00912633 0.33431767 0.20818167 1.0
Cu Cu12 1 0.32420700 0.33234900 0.45848500 1.0
Cu Cu13 1 0.66765100 0.99185800 0.45848500 1.0
Cu Cu14 1 0.00814200 0.67579300 0.45848500 1.0
Cu Cu15 1 0.99185800 0.32420700 0.54151500 1.0
Cu Cu16 1 0.33234900 0.00814200 0.54151500 1.0
Cu Cu17 1 0.67579300 0.66765100 0.54151500 1.0
Cu Cu18 1 0.99087367 0.66568233 0.79181833 1.0
Cu Cu19 1 0.33431767 0.32519133 0.79181833 1.0
Cu Cu20 1 0.67480867 0.00912633 0.79181833 1.0
Cu Cu21 1 0.65852467 0.65754033 0.87484833 1.0
Cu Cu22 1 0.99901567 0.34147533 0.87484833 1.0
Cu Cu23 1 0.34245967 0.00098433 0.87484833 1.0
Te Te24 1 0.34172067 0.33279533 0.24756833 1.0
Te Te25 1 0.99107467 0.65827933 0.24756833 1.0
Te Te26 1 0.66720467 0.00892533 0.24756833 1.0
Te Te27 1 0.99946200 0.32440800 0.08576500 1.0
Te Te28 1 0.67559200 0.67505400 0.08576500 1.0
Te Te29 1 0.32494600 0.00053800 0.08576500 1.0
Te Te30 1 0.00838733 0.66612867 0.58090167 1.0
Te Te31 1 0.65774133 0.99161267 0.58090167 1.0
Te Te32 1 0.33387133 0.34225867 0.58090167 1.0
Te Te33 1 0.66612867 0.65774133 0.41909833 1.0
Te Te34 1 0.34225867 0.00838733 0.41909833 1.0
Te Te35 1 0.99161267 0.33387133 0.41909833 1.0
Te Te36 1 0.67505400 0.99946200 0.91423500 1.0
Te Te37 1 0.32440800 0.32494600 0.91423500 1.0
Te Te38 1 0.00053800 0.67559200 0.91423500 1.0
Te Te39 1 0.33279533 0.99107467 0.75243167 1.0
Te Te40 1 0.00892533 0.34172067 0.75243167 1.0
Te Te41 1 0.65827933 0.66720467 0.75243167 1.0
|
[
[
6.135150296891786,
4.112679086200682,
4.363954186105055
],
[
3.070953788645286,
2.0586044041412963,
10.616494375666097
],
[
5.773296391973403,
5.3928624760042005,
7.7703576199885
],
[
2.8016589251971937,
3.2915959890941715,
5.623735595010491
],
[
6.380775044468226,
1.3410692727192342,
6.736977237622526
],
[
2.8253290410688456,
4.830214217622743,
8.243471324148626
],
[
6.40444516033988,
2.8796875012478065,
9.35671296676066
],
[
3.4328076935636695,
0.7784210143377759,
7.210090941782651
],
[
5.295411600158432,
0.5259599780313761,
9.037400588088087
],
[
1.609580904061199,
2.534614013601844,
7.89095698454103
],
[
4.669796132005702,
4.6985498843562965,
10.101576565731945
],
[
4.53630795353137,
1.4727336059856806,
4.878871996039207
],
[
7.596523181475873,
3.6366694767401335,
7.089491577230122
],
[
3.9106924853786396,
5.6453235123106005,
5.943047973683069
]
] |
[
[
6.671502473282305,
0,
3.2695185558855755
],
[
2.534601612254768,
6.1712834903419775,
3.269518555885576
],
[
0,
0,
8.44141145
]
] |
[
70,
70,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.6512
| 0
| 0.043238
| 148
| 148
|
[
"Cu",
"Te",
"Yb"
] |
mp-504613
|
mp-504613
|
Ce3(Si4Ni)2
|
# generated using pymatgen
data_Ce3(Si4Ni)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.16820142
_cell_length_b 13.16820142
_cell_length_c 4.19367900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.11730865
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(Si4Ni)2
_chemical_formula_sum 'Ce3 Si8 Ni2'
_cell_volume 223.29771067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.68790000 0.31210000 0.50000000 1
Ce Ce2 1 0.31210000 0.68790000 0.50000000 1
Si Si3 1 0.59524400 0.40475600 0.00000000 1
Si Si4 1 0.40475600 0.59524400 0.00000000 1
Si Si5 1 0.77567400 0.22432600 0.00000000 1
Si Si6 1 0.22432600 0.77567400 0.00000000 1
Si Si7 1 0.90286200 0.09713800 0.50000000 1
Si Si8 1 0.09713800 0.90286200 0.50000000 1
Si Si9 1 0.54526500 0.45473500 0.50000000 1
Si Si10 1 0.45473500 0.54526500 0.50000000 1
Ni Ni11 1 0.86600500 0.13399500 0.00000000 1
Ni Ni12 1 0.13399500 0.86600500 0.00000000 1
|
# generated using pymatgen
data_Ce3(Si4Ni)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09329000
_cell_length_b 26.01636200
_cell_length_c 4.19367900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(Si4Ni)2
_chemical_formula_sum 'Ce6 Si16 Ni4'
_cell_volume 446.59542134
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81210000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.68790000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.31210000 0.50000000 1.0
Ce Ce5 1 0.50000000 0.18790000 0.50000000 1.0
Si Si6 1 0.50000000 0.90475600 0.00000000 1.0
Si Si7 1 0.00000000 0.59524400 0.00000000 1.0
Si Si8 1 0.50000000 0.72432600 0.00000000 1.0
Si Si9 1 0.00000000 0.77567400 0.00000000 1.0
Si Si10 1 0.50000000 0.59713800 0.50000000 1.0
Si Si11 1 0.00000000 0.90286200 0.50000000 1.0
Si Si12 1 0.50000000 0.95473500 0.50000000 1.0
Si Si13 1 0.00000000 0.54526500 0.50000000 1.0
Si Si14 1 0.00000000 0.40475600 0.00000000 1.0
Si Si15 1 0.50000000 0.09524400 0.00000000 1.0
Si Si16 1 0.00000000 0.22432600 0.00000000 1.0
Si Si17 1 0.50000000 0.27567400 0.00000000 1.0
Si Si18 1 0.00000000 0.09713800 0.50000000 1.0
Si Si19 1 0.50000000 0.40286200 0.50000000 1.0
Si Si20 1 0.00000000 0.45473500 0.50000000 1.0
Si Si21 1 0.50000000 0.04526500 0.50000000 1.0
Ni Ni22 1 0.50000000 0.63399500 0.00000000 1.0
Ni Ni23 1 0.00000000 0.86600500 0.00000000 1.0
Ni Ni24 1 0.00000000 0.13399500 0.00000000 1.0
Ni Ni25 1 0.50000000 0.36600500 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.78155680968419,
2.0968395,
4.51097324507978
],
[
1.2619913945376304,
2.0968395,
8.021035634498329
],
[
2.4068978072738125,
1.773152169893409e-32,
2.12969455956207
],
[
1.6366503969480066,
1.2111369082850746e-31,
10.402314320016037
],
[
3.1364752097615574,
4.193679,
6.766783503914949
],
[
0.9070729944602641,
1.773152169893409e-32,
5.765225375663159
],
[
3.6507660187601214,
2.0968395,
10.035541851497689
],
[
0.3927821854616997,
2.0968395,
2.496467028080417
],
[
2.204805311575011,
2.0968395,
0.8452237489994564
],
[
1.8387428926468095,
2.0968395,
11.68678513057865
],
[
3.5017329625971167,
1.773152169893409e-32,
9.088309200486137
],
[
0.5418152416247026,
1.773152169893409e-32,
3.4436996790919694
]
] |
[
[
4.043548204221819,
0,
-0.6361925404218939
],
[
1.605578815274727e-15,
4.193679,
2.5678877820007367e-16
],
[
0,
0,
13.16820142
]
] |
[
58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.58708
| 0
| 0.044188
| 65
| 65
|
[
"Ce",
"Ni",
"Si"
] |
mp-32868
|
mp-32868
|
Ag2S
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43547600
_cell_length_b 4.61998950
_cell_length_c 9.80554151
_cell_angle_alpha 99.78439136
_cell_angle_beta 98.19773345
_cell_angle_gamma 94.86924009
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag6 S3'
_cell_volume 194.75748462
_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
Ag Ag0 1 0.22566400 0.68136400 0.81591900 1
Ag Ag1 1 0.75602100 0.11712800 0.78254500 1
Ag Ag2 1 0.89427900 0.47546100 0.09742700 1
Ag Ag3 1 0.55999000 0.00844600 0.47178000 1
Ag Ag4 1 0.10190900 0.45094100 0.44606100 1
Ag Ag5 1 0.48715500 0.92971300 0.15878900 1
S S6 1 0.25837600 0.21940800 0.65744600 1
S S7 1 0.60622300 0.53725600 0.31573200 1
S S8 1 0.98538400 0.95528200 0.00430100 1
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43547600
_cell_length_b 4.61998950
_cell_length_c 9.80554151
_cell_angle_alpha 99.78439136
_cell_angle_beta 98.19773345
_cell_angle_gamma 94.86924009
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag6 S3'
_cell_volume 194.75748478
_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
Ag Ag0 1 0.22566400 0.68136400 0.81591900 1.0
Ag Ag1 1 0.75602100 0.11712800 0.78254500 1.0
Ag Ag2 1 0.89427900 0.47546100 0.09742700 1.0
Ag Ag3 1 0.55999000 0.00844600 0.47178000 1.0
Ag Ag4 1 0.10190900 0.45094100 0.44606100 1.0
Ag Ag5 1 0.48715500 0.92971300 0.15878900 1.0
S S6 1 0.25837600 0.21940800 0.65744600 1.0
S S7 1 0.60622300 0.53725600 0.31573200 1.0
S S8 1 0.98538400 0.95528200 0.00430100 1.0
|
[
[
0.6436747629758951,
3.082634461937875,
7.322849138693027
],
[
3.259394063598919,
0.5299117788111193,
7.1031691000066735
],
[
3.683865679028077,
2.151085857056499,
0.016437849313395432
],
[
2.45414056818391,
0.03821148558703908,
4.2652595406785885
],
[
0.21772781931715984,
2.0401522048431198,
3.955371508407042
],
[
1.665174047119149,
4.206217724317176,
0.5189675174506745
],
[
1.0225638701189055,
0.9926480736065676,
6.110940334754732
],
[
2.3877827969879584,
2.4306594720045305,
2.290701774911618
],
[
3.839453430317029,
4.3218972738050985,
-1.3310525588262228
]
] |
[
[
4.3901537400750685,
0,
-0.6324535438124216
],
[
-0.509309107355841,
4.52421093855542,
-0.7851258477022214
],
[
0,
0,
9.80554151
]
] |
[
47,
47,
47,
47,
47,
47,
16,
16,
16
] |
[
1,
1,
1
] | -0.170199
| 0.6053
| 0.052482
| 1
| 1
|
[
"Ag",
"S"
] |
mp-1120739
|
mp-1120739
|
CaCl2
|
# generated using pymatgen
data_CaCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76907744
_cell_length_b 4.76907744
_cell_length_c 4.76907744
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCl2
_chemical_formula_sum 'Ca1 Cl2'
_cell_volume 76.69872184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cl Cl1 1 0.25000000 0.25000000 0.25000000 1
Cl Cl2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74449400
_cell_length_b 6.74449400
_cell_length_c 6.74449400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCl2
_chemical_formula_sum 'Ca4 Cl8'
_cell_volume 306.79488676
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl4 1 0.75000000 0.25000000 0.75000000 1.0
Cl Cl5 1 0.75000000 0.25000000 0.25000000 1.0
Cl Cl6 1 0.75000000 0.75000000 0.25000000 1.0
Cl Cl7 1 0.75000000 0.75000000 0.75000000 1.0
Cl Cl8 1 0.25000000 0.25000000 0.25000000 1.0
Cl Cl9 1 0.25000000 0.25000000 0.75000000 1.0
Cl Cl10 1 0.25000000 0.75000000 0.75000000 1.0
Cl Cl11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
4.1301422156552565,
2.920451567954664,
7.153616159999999
],
[
1.3767140718850852,
0.9734838559848872,
2.3845387199999992
]
] |
[
[
4.130142215655257,
0,
2.3845387199999997
],
[
1.3767140718850848,
3.8939354239395523,
2.3845387199999992
],
[
0,
0,
4.769077439999999
]
] |
[
20,
17,
17
] |
[
1,
1,
1
] | -2.749142
| 5.0285
| 0.054356
| 225
| 225
|
[
"Ca",
"Cl"
] |
mp-1104669
|
mp-1104669
|
Ca5Pd2
|
# generated using pymatgen
data_Ca5Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97442739
_cell_length_b 8.97442739
_cell_length_c 7.68046761
_cell_angle_alpha 83.13658573
_cell_angle_beta 83.13658573
_cell_angle_gamma 43.57384907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Pd2
_chemical_formula_sum 'Ca10 Pd4'
_cell_volume 422.83978584
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01902900 0.79855300 0.91883400 1
Ca Ca1 1 0.20144700 0.98097100 0.58116600 1
Ca Ca2 1 0.98097100 0.20144700 0.08116600 1
Ca Ca3 1 0.79855300 0.01902900 0.41883400 1
Ca Ca4 1 0.36314300 0.20241700 0.81967300 1
Ca Ca5 1 0.79758300 0.63685700 0.68032700 1
Ca Ca6 1 0.63685700 0.79758300 0.18032700 1
Ca Ca7 1 0.20241700 0.36314300 0.31967300 1
Ca Ca8 1 0.57871100 0.42128900 0.75000000 1
Ca Ca9 1 0.42128900 0.57871100 0.25000000 1
Pd Pd10 1 0.18359900 0.59567500 0.58104900 1
Pd Pd11 1 0.40432500 0.81640100 0.91895100 1
Pd Pd12 1 0.81640100 0.40432500 0.41895100 1
Pd Pd13 1 0.59567500 0.18359900 0.08104900 1
|
# generated using pymatgen
data_Ca5Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.66677800
_cell_length_b 6.66182400
_cell_length_c 7.68046761
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.39421963
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Pd2
_chemical_formula_sum 'Ca20 Pd8'
_cell_volume 845.67957185
_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 0.59120900 0.38976200 0.91883400 1.0
Ca Ca1 1 0.90879100 0.88976200 0.58116600 1.0
Ca Ca2 1 0.90879100 0.11023800 0.08116600 1.0
Ca Ca3 1 0.59120900 0.61023800 0.41883400 1.0
Ca Ca4 1 0.71722000 0.91963700 0.81967300 1.0
Ca Ca5 1 0.78278000 0.41963700 0.68032700 1.0
Ca Ca6 1 0.78278000 0.58036300 0.18032700 1.0
Ca Ca7 1 0.71722000 0.08036300 0.31967300 1.0
Ca Ca8 1 0.00000000 0.42128900 0.75000000 1.0
Ca Ca9 1 0.00000000 0.57871100 0.25000000 1.0
Ca Ca10 1 0.09120900 0.88976200 0.91883400 1.0
Ca Ca11 1 0.40879100 0.38976200 0.58116600 1.0
Ca Ca12 1 0.40879100 0.61023800 0.08116600 1.0
Ca Ca13 1 0.09120900 0.11023800 0.41883400 1.0
Ca Ca14 1 0.21722000 0.41963700 0.81967300 1.0
Ca Ca15 1 0.28278000 0.91963700 0.68032700 1.0
Ca Ca16 1 0.28278000 0.08036300 0.18032700 1.0
Ca Ca17 1 0.21722000 0.58036300 0.31967300 1.0
Ca Ca18 1 0.50000000 0.92128900 0.75000000 1.0
Ca Ca19 1 0.50000000 0.07871100 0.25000000 1.0
Pd Pd20 1 0.61036300 0.20603800 0.58104900 1.0
Pd Pd21 1 0.88963700 0.70603800 0.91895100 1.0
Pd Pd22 1 0.88963700 0.29396200 0.41895100 1.0
Pd Pd23 1 0.61036300 0.79396200 0.08104900 1.0
Pd Pd24 1 0.11036300 0.70603800 0.58104900 1.0
Pd Pd25 1 0.38963700 0.20603800 0.91895100 1.0
Pd Pd26 1 0.38963700 0.79396200 0.41895100 1.0
Pd Pd27 1 0.11036300 0.29396200 0.08104900 1.0
|
[
[
0.9090567612082164,
6.998389208273123,
0.29566328930788655
],
[
-0.0954972218149483,
4.426507794242767,
6.756863337229065
],
[
4.910050714847987,
0.6182087934041364,
5.288350442300298
],
[
5.914604697871152,
3.1900902074344923,
-1.172849605620879
],
[
4.633117125567906,
6.243119733828805,
1.1744388940106152
],
[
1.9968040839685135,
5.181777268687084,
3.5532485965599743
],
[
1.1859903504882967,
1.3734782678484547,
4.409574837597571
],
[
3.8223033920876888,
2.434820732990174,
2.030765135048211
],
[
3.30474137639376,
5.712448501257944,
-2.119285254949892
],
[
2.5143660996624426,
1.9041495004193147,
-1.2711284034419235
],
[
2.2879765827325365,
4.42561665227657,
0.4478564311044008
],
[
0.7986065811975691,
6.999280350239319,
5.696127264475287
],
[
3.531130893323667,
3.190981349400689,
5.136157300503785
],
[
5.020500894858634,
0.61731765143794,
-0.11211353286710107
]
] |
[
[
6.185973592282002,
0,
-2.472575523495202
],
[
-0.3668661162257994,
7.616598001677259,
-0.9178381348966138
],
[
0,
0,
8.97442739
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.501367
| 0
| 0
| 15
| 15
|
[
"Ca",
"Pd"
] |
mp-30469
|
mp-30469
|
TlBi2
|
# generated using pymatgen
data_TlBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71386454
_cell_length_b 5.71386454
_cell_length_c 3.44765800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000624
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlBi2
_chemical_formula_sum 'Tl1 Bi2'
_cell_volume 97.47980751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.66666700 0.33333300 0.50000000 1
Bi Bi2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_TlBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71386454
_cell_length_b 5.71386454
_cell_length_c 3.44765800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlBi2
_chemical_formula_sum 'Tl1 Bi2'
_cell_volume 97.47981368
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.66666667 0.33333333 0.50000000 1.0
Bi Bi2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7238290000000007,
1.6494505114262397,
2.8569324496392627
],
[
1.7238290000000014,
3.2989010228524793,
3.592785238627519e-7
]
] |
[
[
3.447658,
0,
2.111081667127383e-16
],
[
1.894510379542665e-15,
4.948351534278719,
-2.856931731082214
],
[
0,
0,
5.71386454
]
] |
[
81,
83,
83
] |
[
1,
1,
1
] | -0.016666
| 0
| 0
| 191
| 191
|
[
"Tl",
"Bi"
] |
mp-1207234
|
mp-1207234
|
Yb2GaNi2
|
# generated using pymatgen
data_Yb2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09530800
_cell_length_b 5.25661000
_cell_length_c 5.41597247
_cell_angle_alpha 119.03132557
_cell_angle_beta 112.21461124
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2GaNi2
_chemical_formula_sum 'Yb2 Ga1 Ni2'
_cell_volume 91.91959416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80071800 0.30071800 0.60143600 1
Yb Yb1 1 0.19928200 0.69928200 0.39856400 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.26180300 0.00000000 1
Ni Ni4 1 0.50000000 0.73819700 0.00000000 1
|
# generated using pymatgen
data_Yb2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09530800
_cell_length_b 5.25661000
_cell_length_c 8.53976199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2GaNi2
_chemical_formula_sum 'Yb4 Ga2 Ni4'
_cell_volume 183.83918821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.30071800 1.0
Yb Yb1 1 0.00000000 0.50000000 0.19928200 1.0
Yb Yb2 1 0.00000000 0.50000000 0.80071800 1.0
Yb Yb3 1 0.50000000 0.00000000 0.69928200 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.26180300 0.00000000 1.0
Ni Ni7 1 0.50000000 0.73819700 0.00000000 1.0
Ni Ni8 1 0.00000000 0.76180300 0.50000000 1.0
Ni Ni9 1 0.00000000 0.23819700 0.50000000 1.0
|
[
[
0.02703903133730296,
3.1303460916017736,
0.06620885405931222
],
[
2.722501604602413,
1.3461685213895138,
1.2504539780656037
],
[
0,
0,
0
],
[
1.6229215351914144,
1.171964955224958,
3.973950659537488
],
[
1.1266191007483015,
3.304549657766329,
-2.657287827412573
]
] |
[
[
3.7913304872877864,
0,
-1.5483412902284042
],
[
-1.0417898513480706,
4.476514612991287,
-2.550968348961552
],
[
0,
0,
5.415972471314872
]
] |
[
70,
70,
31,
28,
28
] |
[
1,
1,
1
] | -0.516512
| 0
| 0
| 71
| 71
|
[
"Ga",
"Ni",
"Yb"
] |
mp-1019742
|
mp-1019742
|
HeSiO2
|
# generated using pymatgen
data_HeSiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14819719
_cell_length_b 9.14819719
_cell_length_c 9.14819738
_cell_angle_alpha 32.96491436
_cell_angle_beta 32.96491436
_cell_angle_gamma 32.96491950
_symmetry_Int_Tables_number 1
_chemical_formula_structural HeSiO2
_chemical_formula_sum 'He4 Si4 O8'
_cell_volume 201.71017725
_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
He He0 1 0.67995500 0.67995500 0.67995500 1
He He1 1 0.32004500 0.32004500 0.32004500 1
He He2 1 0.17995500 0.17995500 0.17995500 1
He He3 1 0.82004500 0.82004500 0.82004500 1
Si Si4 1 0.93761700 0.93761700 0.93761700 1
Si Si5 1 0.06238300 0.06238300 0.06238300 1
Si Si6 1 0.43761700 0.43761700 0.43761700 1
Si Si7 1 0.56238300 0.56238300 0.56238300 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.69390900 0.25000000 0.80609100 1
O O11 1 0.25000000 0.80609100 0.69390900 1
O O12 1 0.80609100 0.69390900 0.25000000 1
O O13 1 0.30609100 0.75000000 0.19390900 1
O O14 1 0.75000000 0.19390900 0.30609100 1
O O15 1 0.19390900 0.30609100 0.75000000 1
|
# generated using pymatgen
data_HeSiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19108564
_cell_length_b 5.19108564
_cell_length_c 25.92997321
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HeSiO2
_chemical_formula_sum 'He12 Si12 O24'
_cell_volume 605.13056053
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
He He0 1 0.66666667 0.33333333 0.01328833 1.0
He He1 1 0.00000000 0.00000000 0.32004500 1.0
He He2 1 0.00000000 0.00000000 0.17995500 1.0
He He3 1 0.66666667 0.33333333 0.15337833 1.0
He He4 1 0.33333333 0.66666667 0.34662167 1.0
He He5 1 0.66666667 0.33333333 0.65337833 1.0
He He6 1 0.66666667 0.33333333 0.51328833 1.0
He He7 1 0.33333333 0.66666667 0.48671167 1.0
He He8 1 0.00000000 0.00000000 0.67995500 1.0
He He9 1 0.33333333 0.66666667 0.98671167 1.0
He He10 1 0.33333333 0.66666667 0.84662167 1.0
He He11 1 0.00000000 1.00000000 0.82004500 1.0
Si Si12 1 0.66666667 0.33333333 0.27095033 1.0
Si Si13 1 0.00000000 0.00000000 0.06238300 1.0
Si Si14 1 0.33333333 0.66666667 0.10428367 1.0
Si Si15 1 0.33333333 0.66666667 0.22904967 1.0
Si Si16 1 0.33333333 0.66666667 0.60428367 1.0
Si Si17 1 0.66666667 0.33333333 0.39571633 1.0
Si Si18 1 0.00000000 0.00000000 0.43761700 1.0
Si Si19 1 0.00000000 0.00000000 0.56238300 1.0
Si Si20 1 0.00000000 0.00000000 0.93761700 1.0
Si Si21 1 0.33333333 0.66666667 0.72904967 1.0
Si Si22 1 0.66666667 0.33333333 0.77095033 1.0
Si Si23 1 0.66666667 0.33333333 0.89571633 1.0
O O24 1 0.00000000 0.00000000 0.00000000 1.0
O O25 1 0.33333333 0.66666667 0.16666667 1.0
O O26 1 0.44390900 0.44390900 0.25000000 1.0
O O27 1 0.00000000 0.55609100 0.25000000 1.0
O O28 1 0.55609100 0.00000000 0.25000000 1.0
O O29 1 0.22275767 0.88942433 0.08333333 1.0
O O30 1 0.66666667 0.77724233 0.08333333 1.0
O O31 1 0.11057567 0.33333333 0.08333333 1.0
O O32 1 0.66666667 0.33333333 0.33333333 1.0
O O33 1 0.00000000 0.00000000 0.50000000 1.0
O O34 1 0.11057567 0.77724233 0.58333333 1.0
O O35 1 0.66666667 0.88942433 0.58333333 1.0
O O36 1 0.22275767 0.33333333 0.58333333 1.0
O O37 1 0.88942433 0.22275767 0.41666667 1.0
O O38 1 0.33333333 0.11057567 0.41666667 1.0
O O39 1 0.77724233 0.66666667 0.41666667 1.0
O O40 1 0.33333333 0.66666667 0.66666667 1.0
O O41 1 0.66666667 0.33333333 0.83333333 1.0
O O42 1 0.77724233 0.11057567 0.91666667 1.0
O O43 1 0.33333333 0.22275767 0.91666667 1.0
O O44 1 0.88942433 0.66666667 0.91666667 1.0
O O45 1 0.55609100 0.55609100 0.75000000 1.0
O O46 1 0.00000000 0.44390900 0.75000000 1.0
O O47 1 0.44390900 0.00000000 0.75000000 1.0
|
[
[
4.928829562702904,
3.011882104619925,
10.786412609301117
],
[
2.3199289032292594,
1.4176494152893704,
1.3074328177826111
],
[
1.3044503297368226,
0.7971163446652774,
4.7394898957592515
],
[
5.944308136195341,
3.6324151752440175,
7.354355531324473
],
[
6.796559166551917,
4.153204055102793,
4.473965676432121
],
[
0.45219929938024617,
0.2763274648065016,
7.619879750651603
],
[
3.172179933585835,
1.9384382951481465,
7.575240342890261
],
[
4.0765785323463275,
2.491093224761149,
4.518605084193467
],
[
0,
0,
0
],
[
3.6243792329660818,
2.2147657599546475,
6.046922713541863
],
[
2.8203035523925704,
3.0736917874487384,
3.677261196237377
],
[
4.580280562660653,
1.1073828799773238,
3.842485540846352
],
[
5.284743200328062,
3.570605492415204,
4.496285380312795
],
[
4.428454913539593,
1.355839732460556,
8.416584230846352
],
[
2.6684779032715107,
3.3221486399319717,
8.251359886237378
],
[
1.9640152656041012,
0.8589260274940916,
7.597560046770932
]
] |
[
[
4.977766132121563,
0,
1.4728240235418637
],
[
2.2709923338106,
4.429531519909295,
1.472824023541864
],
[
0,
0,
9.14819738
]
] |
[
2,
2,
2,
2,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.427703
| 6.5469
| 0.022682
| 167
| 167
|
[
"He",
"O",
"Si"
] |
mp-756191
|
mp-756191
|
Mn5CuO12
|
# generated using pymatgen
data_Mn5CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06899170
_cell_length_b 5.08133009
_cell_length_c 9.66626272
_cell_angle_alpha 90.07043847
_cell_angle_beta 90.14121659
_cell_angle_gamma 60.08028958
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5CuO12
_chemical_formula_sum 'Mn5 Cu1 O12'
_cell_volume 215.79316957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16660100 0.66679800 0.50000000 1
Mn Mn1 1 0.66693200 0.66613700 0.00000000 1
Mn Mn2 1 0.33306800 0.33386300 0.00000000 1
Mn Mn3 1 0.83339900 0.33320200 0.50000000 1
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00041800 0.66301500 0.09990500 1
O O7 1 0.33656700 0.66301500 0.90009500 1
O O8 1 0.16644200 0.33337200 0.40069500 1
O O9 1 0.49981400 0.66662800 0.40069500 1
O O10 1 0.50018600 0.33337200 0.59930500 1
O O11 1 0.16701400 0.00000000 0.59920200 1
O O12 1 0.83355800 0.66662800 0.59930500 1
O O13 1 0.66343300 0.33698500 0.09990500 1
O O14 1 0.33357900 0.00000000 0.09875400 1
O O15 1 0.99958200 0.33698500 0.90009500 1
O O16 1 0.66642000 0.00000000 0.90124600 1
O O17 1 0.83298600 0.00000000 0.40079800 1
|
# generated using pymatgen
data_Mn5CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06899170
_cell_length_b 8.80823380
_cell_length_c 9.66626272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14121659
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5CuO12
_chemical_formula_sum 'Mn10 Cu2 O24'
_cell_volume 431.58633888
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66660100 0.50000000 1.0
Mn Mn1 1 0.00000000 0.66693150 0.00000000 1.0
Mn Mn2 1 0.50000000 0.83306850 0.00000000 1.0
Mn Mn3 1 0.00000000 0.83339900 0.50000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.16660100 0.50000000 1.0
Mn Mn6 1 0.50000000 0.16693150 0.00000000 1.0
Mn Mn7 1 0.00000000 0.33306850 0.00000000 1.0
Mn Mn8 1 0.50000000 0.33339900 0.50000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.66807450 0.66849250 0.90009500 1.0
O O13 1 0.33192550 0.66849250 0.09990500 1.0
O O14 1 0.66687200 0.83331400 0.59930500 1.0
O O15 1 0.16687200 0.66668600 0.59930500 1.0
O O16 1 0.33312800 0.83331400 0.40069500 1.0
O O17 1 0.83298600 0.00000000 0.40079800 1.0
O O18 1 0.83312800 0.66668600 0.40069500 1.0
O O19 1 0.16807450 0.83150750 0.90009500 1.0
O O20 1 0.66642100 0.00000000 0.90124600 1.0
O O21 1 0.83192550 0.83150750 0.09990500 1.0
O O22 1 0.33357900 0.00000000 0.09875400 1.0
O O23 1 0.16701400 0.00000000 0.59920200 1.0
O O24 1 0.16807450 0.16849250 0.90009500 1.0
O O25 1 0.83192550 0.16849250 0.09990500 1.0
O O26 1 0.16687200 0.33331400 0.59930500 1.0
O O27 1 0.66687200 0.16668600 0.59930500 1.0
O O28 1 0.83312800 0.33331400 0.40069500 1.0
O O29 1 0.33298600 0.50000000 0.40079800 1.0
O O30 1 0.33312800 0.16668600 0.40069500 1.0
O O31 1 0.66807450 0.33150750 0.90009500 1.0
O O32 1 0.16642100 0.50000000 0.90124600 1.0
O O33 1 0.33192550 0.33150750 0.09990500 1.0
O O34 1 0.83357900 0.50000000 0.09875400 1.0
O O35 1 0.66701400 0.50000000 0.59920200 1.0
|
[
[
2.5344882311368164,
2.9366563404025334,
4.826884509212084
],
[
5.068978917375515,
2.9337452191319144,
-0.012493608476761791
],
[
2.534485657050026,
1.4703716804426694,
-0.0062467949865084235
],
[
5.068976343288724,
1.4674605591720504,
4.820637807324647
],
[
2.5344881518291644,
0,
4.8268846084595225
],
[
0,
0,
0
],
[
1.6825225729376523,
2.9199955661714427,
0.9615609661003324
],
[
3.3864538884360957,
2.9199955661714427,
8.692208053449972
],
[
1.6886179777357064,
1.4682092590449782,
3.869061155276347
],
[
4.223204169414825,
2.9360779330497224,
3.8628141125866193
],
[
3.380358405223852,
1.4682092590449782,
5.784707962403296
],
[
0.8465900083791921,
0,
5.789957364425877
],
[
5.914944596902971,
2.9360779330497224,
5.778460919713568
],
[
4.217010685989445,
1.4841213334031411,
0.9553142630867578
],
[
1.6909040463980418,
0,
0.9504145383866377
],
[
5.920942001487888,
1.4841213334031411,
8.685961350436397
],
[
3.3780671882839837,
0,
8.70335469102591
],
[
4.2223862952791364,
0,
3.8638118524931664
]
] |
[
[
5.068976303658329,
0,
-0.012493503080956399
],
[
2.534488270767212,
4.404116899574584,
-0.0062469003823138166
],
[
0,
0,
9.66626272
]
] |
[
25,
25,
25,
25,
25,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.557574
| 0
| 0.062997
| 12
| 12
|
[
"Cu",
"Mn",
"O"
] |
mp-1272202
|
mp-1272202
|
FeMoClO4
|
# generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54171362
_cell_length_b 6.75098197
_cell_length_c 6.75053021
_cell_angle_alpha 90.06780495
_cell_angle_beta 89.99843568
_cell_angle_gamma 89.94490051
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoClO4
_chemical_formula_sum 'Fe2 Mo2 Cl2 O8'
_cell_volume 252.55060111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26752500 0.24982700 0.25000700 1
Fe Fe1 1 0.75259400 0.75138000 0.74916500 1
Mo Mo2 1 0.99507300 0.25041300 0.75012300 1
Mo Mo3 1 0.99526700 0.74983300 0.24971700 1
Cl Cl4 1 0.67011400 0.24978200 0.25007400 1
Cl Cl5 1 0.34438100 0.74924600 0.75052800 1
O O6 1 0.18527300 0.96442200 0.25012600 1
O O7 1 0.18569500 0.53550000 0.24996400 1
O O8 1 0.18506500 0.25025300 0.53555600 1
O O9 1 0.18532300 0.24958200 0.96441700 1
O O10 1 0.80805300 0.74954000 0.46721700 1
O O11 1 0.80791000 0.03293800 0.75024500 1
O O12 1 0.80894400 0.74921800 0.03220300 1
O O13 1 0.80878300 0.46806500 0.75065800 1
|
# generated using pymatgen
data_FeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75075609
_cell_length_b 6.75075609
_cell_length_c 5.54171362
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMoClO4
_chemical_formula_sum 'Fe2 Mo2 Cl2 O8'
_cell_volume 252.55089544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.73247500 1.0
Fe Fe1 1 0.00000000 0.00000000 0.24740600 1.0
Mo Mo2 1 0.50000000 0.00000000 0.00492700 1.0
Mo Mo3 1 0.00000000 0.50000000 0.00492700 1.0
Cl Cl4 1 0.50000000 0.50000000 0.32988600 1.0
Cl Cl5 1 0.00000000 0.00000000 0.65561900 1.0
O O6 1 0.78540500 0.50000000 0.81472700 1.0
O O7 1 0.21459500 0.50000000 0.81472700 1.0
O O8 1 0.50000000 0.21459500 0.81472700 1.0
O O9 1 0.50000000 0.78540500 0.81472700 1.0
O O10 1 0.00000000 0.28279000 0.19194700 1.0
O O11 1 0.71721000 0.00000000 0.19194700 1.0
O O12 1 0.00000000 0.71721000 0.19194700 1.0
O O13 1 0.28279000 0.00000000 0.19194700 1.0
|
[
[
4.0593087973628,
5.062846856525892,
5.062316490387561
],
[
1.3711007234909236,
1.6932680588441122,
1.677743786913838
],
[
0.02735198405387084,
1.6868010554340105,
5.058478384926402
],
[
0.02637296463278648,
5.064804508915172,
1.6829043381341364
],
[
1.828276871571824,
5.0623945713187135,
5.060475308238943
],
[
3.633298957724789,
1.6840670926145012,
1.6943367545273396
],
[
4.515125592417547,
5.062043543993739,
0.23853782455412745
],
[
4.5127870214535255,
5.063137129121544,
3.1341789699614244
],
[
4.516223468853582,
3.135241056159606,
5.06216119252454
],
[
4.514711370740625,
0.24020394816453083,
5.07011577180508
],
[
1.0638171009107487,
3.5965652169559377,
1.6876176366486537
],
[
1.0645552272859904,
1.6859774913254177,
6.527646608471743
],
[
1.0589629543278967,
6.533138308231129,
1.686311504594891
],
[
1.0597172342412735,
1.6831895243020645,
3.590110723682049
]
] |
[
[
5.541711057499593,
0,
0.0053292851536159355
],
[
0.0001919891529467738,
6.750525480272339,
-0.00798870807613356
],
[
0,
0,
6.75098197
]
] |
[
26,
26,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.737962
| 2.0568
| 0.025873
| 99
| 99
|
[
"Cl",
"Fe",
"Mo",
"O"
] |
mp-1101830
|
mp-1101830
|
Yb3Ga8
|
# generated using pymatgen
data_Yb3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19561700
_cell_length_b 4.31360400
_cell_length_c 13.31739415
_cell_angle_alpha 99.32031742
_cell_angle_beta 99.06320858
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga8
_chemical_formula_sum 'Yb3 Ga8'
_cell_volume 234.78949963
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14908800 0.64908800 0.29817600 1
Yb Yb1 1 0.85091200 0.35091200 0.70182400 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.74983900 0.74983900 0.49967800 1
Ga Ga4 1 0.25016100 0.25016100 0.50032200 1
Ga Ga5 1 0.40511700 0.90511700 0.81023400 1
Ga Ga6 1 0.59488300 0.09488300 0.18976600 1
Ga Ga7 1 0.30918000 0.80918000 0.61836100 1
Ga Ga8 1 0.69082000 0.19082000 0.38163900 1
Ga Ga9 1 0.54855600 0.54855600 0.09711200 1
Ga Ga10 1 0.45144400 0.45144400 0.90288800 1
|
# generated using pymatgen
data_Yb3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19561700
_cell_length_b 4.31360400
_cell_length_c 25.94612799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga8
_chemical_formula_sum 'Yb6 Ga16'
_cell_volume 469.57899916
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.50000000 0.14908800 1.0
Yb Yb1 1 0.50000000 0.00000000 0.35091200 1.0
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.50000000 0.00000000 0.64908800 1.0
Yb Yb4 1 0.00000000 0.50000000 0.85091200 1.0
Yb Yb5 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.24983900 1.0
Ga Ga7 1 0.00000000 0.00000000 0.25016100 1.0
Ga Ga8 1 0.00000000 0.50000000 0.40511700 1.0
Ga Ga9 1 0.50000000 0.00000000 0.09488300 1.0
Ga Ga10 1 0.00000000 0.50000000 0.30918050 1.0
Ga Ga11 1 0.50000000 0.00000000 0.19081950 1.0
Ga Ga12 1 0.50000000 0.50000000 0.04855600 1.0
Ga Ga13 1 0.00000000 0.00000000 0.45144400 1.0
Ga Ga14 1 0.00000000 0.00000000 0.74983900 1.0
Ga Ga15 1 0.50000000 0.50000000 0.75016100 1.0
Ga Ga16 1 0.50000000 0.00000000 0.90511700 1.0
Ga Ga17 1 0.00000000 0.50000000 0.59488300 1.0
Ga Ga18 1 0.50000000 0.00000000 0.80918050 1.0
Ga Ga19 1 0.00000000 0.50000000 0.69081950 1.0
Ga Ga20 1 0.00000000 0.00000000 0.54855600 1.0
Ga Ga21 1 0.50000000 0.50000000 0.95144400 1.0
|
[
[
3.4864237068024586,
1.4932001603853058,
8.538941661586883
],
[
0.5453734596173094,
2.7619981810373466,
3.4189378091214695
],
[
0,
0,
0
],
[
1.0085984109487354,
1.0644846722886325,
6.322887724257529
],
[
3.023198755471032,
3.19071366913402,
5.634991746450823
],
[
2.454166710081172,
0.40374598422920577,
2.067738631722395
],
[
1.5776304563385959,
3.851452357193447,
9.890140838985957
],
[
2.840965346274218,
0.8119726923119294,
4.492559938293059
],
[
1.19083182014555,
3.443225649110723,
7.465319532415292
],
[
1.8201306399972055,
1.920983760045208,
11.410370624476698
],
[
2.211666526422562,
2.3342145813774446,
0.5475088462316547
]
] |
[
[
4.14323539907953,
0,
-0.6609103104834184
],
[
-0.11143823265976248,
4.255198341422652,
-0.6986043689181815
],
[
0,
0,
13.317394150109951
]
] |
[
70,
70,
70,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.485278
| 0
| 0.03498
| 71
| 71
|
[
"Ga",
"Yb"
] |
mp-863654
|
mp-863654
|
Pm2CdSi
|
# generated using pymatgen
data_Pm2CdSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24547932
_cell_length_b 5.24547932
_cell_length_c 5.24547932
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdSi
_chemical_formula_sum 'Pm2 Cd1 Si1'
_cell_volume 102.05646952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm2CdSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41822800
_cell_length_b 7.41822800
_cell_length_c 7.41822800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdSi
_chemical_formula_sum 'Pm8 Cd4 Si4'
_cell_volume 408.22587732
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.00000000 0.50000000 0.50000000 1.0
Si Si14 1 0.50000000 0.00000000 0.50000000 1.0
Si Si15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.542718346145922,
3.2121869475803195,
7.868218979999998
],
[
1.5142394487153072,
1.070728982526773,
2.6227396599999993
],
[
3.0284788974306154,
2.141457965053546,
5.2454793199999985
],
[
0,
0,
0
]
] |
[
[
4.542718346145923,
0,
2.6227396599999997
],
[
1.5142394487153066,
4.282915930107094,
2.6227396599999993
],
[
0,
0,
5.245479319999999
]
] |
[
61,
61,
48,
14
] |
[
1,
1,
1
] | -0.374223
| 0
| 0
| 225
| 225
|
[
"Pm",
"Cd",
"Si"
] |
mp-1094600
|
mp-1094600
|
LiMg2
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88579166
_cell_length_b 5.88579166
_cell_length_c 7.37704918
_cell_angle_alpha 75.29884993
_cell_angle_beta 75.29884993
_cell_angle_gamma 31.57851631
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 129.09017300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52773100 0.52773100 0.19527500 1
Li Li1 1 0.47226900 0.47226900 0.80472500 1
Mg Mg2 1 0.80824900 0.80824900 0.13560800 1
Mg Mg3 1 0.13869300 0.13869300 0.47113200 1
Mg Mg4 1 0.86130700 0.86130700 0.52886800 1
Mg Mg5 1 0.19175100 0.19175100 0.86439200 1
|
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.32742999
_cell_length_b 3.20304600
_cell_length_c 7.37704918
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.29138867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li4 Mg8'
_cell_volume 258.18034558
_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 0.52773100 0.00000000 0.80472500 1.0
Li Li1 1 0.97226900 0.50000000 0.19527500 1.0
Li Li2 1 0.02773100 0.50000000 0.80472500 1.0
Li Li3 1 0.47226900 0.00000000 0.19527500 1.0
Mg Mg4 1 0.80824900 0.00000000 0.86439200 1.0
Mg Mg5 1 0.63869300 0.50000000 0.52886800 1.0
Mg Mg6 1 0.86130700 0.00000000 0.47113200 1.0
Mg Mg7 1 0.69175100 0.50000000 0.13560800 1.0
Mg Mg8 1 0.30824900 0.50000000 0.86439200 1.0
Mg Mg9 1 0.13869300 0.00000000 0.52886800 1.0
Mg Mg10 1 0.36130700 0.50000000 0.47113200 1.0
Mg Mg11 1 0.19175100 0.00000000 0.13560800 1.0
|
[
[
3.82860574799614e-16,
5.160202713190152,
0.02971512677219532
],
[
1.6015229988903636,
0.3030001576209239,
5.8536533841045895
],
[
7.635633678368333e-16,
2.095149227361789,
0.4275573612313488
],
[
1.6015229988903632,
3.9477868792882744,
2.3962093712339567
],
[
7.012019991160909e-16,
1.5154159915227994,
3.487159139642829
],
[
1.601522998890363,
3.3680536434492865,
5.455811149645436
]
] |
[
[
3.2030459977807264,
0,
1.9613000143519535e-16
],
[
-1.6015229988903632,
5.463202870811076,
-1.4936806691232163
],
[
0,
0,
7.37704918
]
] |
[
3,
3,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.029371
| 0
| 0.027993
| 12
| 12
|
[
"Li",
"Mg"
] |
mp-1008224
|
mp-1008224
|
CrCo2Si
|
# generated using pymatgen
data_CrCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98492289
_cell_length_b 3.98492289
_cell_length_c 3.98492289
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2Si
_chemical_formula_sum 'Cr1 Co2 Si1'
_cell_volume 44.74502645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CrCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63553200
_cell_length_b 5.63553200
_cell_length_c 5.63553200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2Si
_chemical_formula_sum 'Cr4 Co8 Si4'
_cell_volume 178.98010543
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0
Co Co4 1 0.75000000 0.25000000 0.75000000 1.0
Co Co5 1 0.75000000 0.25000000 0.25000000 1.0
Co Co6 1 0.75000000 0.75000000 0.25000000 1.0
Co Co7 1 0.75000000 0.75000000 0.75000000 1.0
Co Co8 1 0.25000000 0.25000000 0.25000000 1.0
Co Co9 1 0.25000000 0.25000000 0.75000000 1.0
Co Co10 1 0.25000000 0.75000000 0.75000000 1.0
Co Co11 1 0.25000000 0.75000000 0.25000000 1.0
Si Si12 1 0.00000000 0.50000000 0.00000000 1.0
Si Si13 1 0.00000000 0.00000000 0.50000000 1.0
Si Si14 1 0.50000000 0.50000000 0.50000000 1.0
Si Si15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.4510444548621027,
2.4402569362092246,
5.977384335
],
[
1.1503481516207021,
0.8134189787364073,
1.9924614449999998
],
[
2.300696303241402,
1.6268379574728158,
3.9849228900000004
]
] |
[
[
3.451044454862102,
0,
1.9924614450000004
],
[
1.1503481516207008,
3.2536759149456325,
1.9924614450000002
],
[
0,
0,
3.98492289
]
] |
[
24,
27,
27,
14
] |
[
1,
1,
1
] | -0.306697
| 0
| 0.018481
| 225
| 225
|
[
"Cr",
"Co",
"Si"
] |
mp-23060
|
mp-23060
|
Cs2PtI6
|
# generated using pymatgen
data_Cs2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30012688
_cell_length_b 8.30012688
_cell_length_c 8.30012688
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtI6
_chemical_formula_sum 'Cs2 Pt1 I6'
_cell_volume 404.33300701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.23128600 0.76871400 0.23128600 1
I I4 1 0.76871400 0.23128600 0.23128600 1
I I5 1 0.23128600 0.23128600 0.76871400 1
I I6 1 0.76871400 0.23128600 0.76871400 1
I I7 1 0.76871400 0.76871400 0.23128600 1
I I8 1 0.23128600 0.76871400 0.76871400 1
|
# generated using pymatgen
data_Cs2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.73815200
_cell_length_b 11.73815200
_cell_length_c 11.73815200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PtI6
_chemical_formula_sum 'Cs8 Pt4 I24'
_cell_volume 1617.33202935
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt10 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt11 1 0.50000000 0.50000000 0.00000000 1.0
I I12 1 0.00000000 0.50000000 0.73128600 1.0
I I13 1 0.00000000 0.23128600 0.00000000 1.0
I I14 1 0.73128600 0.50000000 0.00000000 1.0
I I15 1 0.00000000 0.50000000 0.26871400 1.0
I I16 1 0.76871400 0.00000000 0.00000000 1.0
I I17 1 0.00000000 0.76871400 0.00000000 1.0
I I18 1 0.00000000 0.00000000 0.23128600 1.0
I I19 1 0.00000000 0.73128600 0.50000000 1.0
I I20 1 0.73128600 0.00000000 0.50000000 1.0
I I21 1 0.00000000 0.00000000 0.76871400 1.0
I I22 1 0.76871400 0.50000000 0.50000000 1.0
I I23 1 0.00000000 0.26871400 0.50000000 1.0
I I24 1 0.50000000 0.50000000 0.23128600 1.0
I I25 1 0.50000000 0.23128600 0.50000000 1.0
I I26 1 0.23128600 0.50000000 0.50000000 1.0
I I27 1 0.50000000 0.50000000 0.76871400 1.0
I I28 1 0.26871400 0.00000000 0.50000000 1.0
I I29 1 0.50000000 0.76871400 0.50000000 1.0
I I30 1 0.50000000 0.00000000 0.73128600 1.0
I I31 1 0.50000000 0.73128600 0.00000000 1.0
I I32 1 0.23128600 0.00000000 0.00000000 1.0
I I33 1 0.50000000 0.00000000 0.26871400 1.0
I I34 1 0.26871400 0.50000000 0.00000000 1.0
I I35 1 0.50000000 0.26871400 0.00000000 1.0
|
[
[
2.396040244238025,
1.6942563046965802,
4.150063440000003
],
[
7.188120732714074,
5.082768914089737,
12.450190320000003
],
[
0,
0,
0
],
[
3.504381372095695,
5.209594164034104,
10.530487174432322
],
[
3.504381372095697,
5.209594164034104,
6.069766585567682
],
[
2.2166822557153423,
1.5674310547522121,
8.300126880000002
],
[
6.079779604856403,
1.5674310547522121,
6.069766585567682
],
[
7.367478721236756,
5.209594164034104,
8.300126880000004
],
[
6.079779604856402,
1.5674310547522115,
10.530487174432322
]
] |
[
[
7.188120732714073,
0,
4.150063440000001
],
[
2.3960402442380246,
6.7770252187863145,
4.150063440000001
],
[
0,
0,
8.30012688
]
] |
[
55,
55,
78,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.073388
| 0.902
| 0
| 225
| 225
|
[
"Cs",
"Pt",
"I"
] |
mp-1228429
|
mp-1228429
|
Ba2Fe4AsP3
|
# generated using pymatgen
data_Ba2Fe4AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81582443
_cell_length_b 6.81582443
_cell_length_c 5.46403600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.79107794
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Fe4AsP3
_chemical_formula_sum 'Ba2 Fe4 As1 P3'
_cell_volume 186.27267523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49716600 0.50283400 0.50000000 1
Ba Ba1 1 0.99761900 0.00238100 0.00000000 1
Fe Fe2 1 0.50475700 0.00223000 0.24623200 1
Fe Fe3 1 0.99777000 0.49524300 0.75376800 1
Fe Fe4 1 0.99777000 0.49524300 0.24623200 1
Fe Fe5 1 0.50475700 0.00223000 0.75376800 1
As As6 1 0.15129400 0.84870600 0.50000000 1
P P7 1 0.66273700 0.33726300 0.00000000 1
P P8 1 0.33649100 0.66350900 0.00000000 1
P P9 1 0.83554000 0.16446000 0.50000000 1
|
# generated using pymatgen
data_Ba2Fe4AsP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45839000
_cell_length_b 12.49111001
_cell_length_c 5.46403600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Fe4AsP3
_chemical_formula_sum 'Ba4 Fe8 As2 P6'
_cell_volume 372.54535090
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50283400 0.50000000 1.0
Ba Ba1 1 0.50000000 0.50238100 0.00000000 1.0
Ba Ba2 1 0.50000000 0.00283400 0.50000000 1.0
Ba Ba3 1 0.00000000 0.00238100 0.00000000 1.0
Fe Fe4 1 0.25349350 0.74873650 0.24623200 1.0
Fe Fe5 1 0.74650650 0.74873650 0.75376800 1.0
Fe Fe6 1 0.74650650 0.74873650 0.24623200 1.0
Fe Fe7 1 0.25349350 0.74873650 0.75376800 1.0
Fe Fe8 1 0.75349350 0.24873650 0.24623200 1.0
Fe Fe9 1 0.24650650 0.24873650 0.75376800 1.0
Fe Fe10 1 0.24650650 0.24873650 0.24623200 1.0
Fe Fe11 1 0.75349350 0.24873650 0.75376800 1.0
As As12 1 0.00000000 0.84870600 0.50000000 1.0
As As13 1 0.50000000 0.34870600 0.50000000 1.0
P P14 1 0.50000000 0.83726300 0.00000000 1.0
P P15 1 0.00000000 0.66350900 0.00000000 1.0
P P16 1 0.50000000 0.66446000 0.50000000 1.0
P P17 1 0.00000000 0.33726300 0.00000000 1.0
P P18 1 0.50000000 0.16350900 0.00000000 1.0
P P19 1 0.00000000 0.16446000 0.50000000 1.0
|
[
[
2.4866726981963803,
2.732018,
5.690561173872957
],
[
4.989785967869836,
5.464036,
4.602920914045982
],
[
2.5246405649692663,
1.345420512352,
2.321913366417123
],
[
4.990541223815391,
4.1186154876479995,
1.2443592100765455
],
[
4.99054122381539,
1.345420512352,
1.244359210076545
],
[
2.5246405649692676,
4.118615487648,
2.3219133664171236
],
[
0.7567264438857917,
2.732018,
1.7317108616436672
],
[
3.31480834164962,
5.464036,
0.7698621227591214
],
[
1.683025353481129,
5.464036,
3.8514754024967215
],
[
4.179116243369424,
2.732018,
2.7477649611043984
]
] |
[
[
5.00169500367358,
0,
-2.1856505940828694
],
[
2.0919437199410014e-15,
5.464036,
3.3457570989129535e-16
],
[
0,
0,
6.81582443
]
] |
[
56,
56,
26,
26,
26,
26,
33,
15,
15,
15
] |
[
1,
1,
1
] | -0.740668
| 0
| 0.008938
| 38
| 38
|
[
"As",
"Ba",
"Fe",
"P"
] |
mp-1218457
|
mp-1218457
|
Sr4ZrTi3O12
|
# generated using pymatgen
data_Sr4ZrTi3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02813100
_cell_length_b 4.02813100
_cell_length_c 15.99857600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4ZrTi3O12
_chemical_formula_sum 'Sr4 Zr1 Ti3 O12'
_cell_volume 259.59032406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86355600 1
Sr Sr1 1 0.50000000 0.50000000 0.62198300 1
Sr Sr2 1 0.50000000 0.50000000 0.37801700 1
Sr Sr3 1 0.50000000 0.50000000 0.13644400 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Ti Ti5 1 0.00000000 0.00000000 0.74535900 1
Ti Ti6 1 0.00000000 0.00000000 0.50000000 1
Ti Ti7 1 0.00000000 0.00000000 0.25464100 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.50000000 0.00000000 0.74522500 1
O O10 1 0.50000000 0.00000000 0.50000000 1
O O11 1 0.50000000 0.00000000 0.25477500 1
O O12 1 0.00000000 0.50000000 0.74522500 1
O O13 1 0.00000000 0.50000000 0.50000000 1
O O14 1 0.00000000 0.50000000 0.25477500 1
O O15 1 0.00000000 0.50000000 0.00000000 1
O O16 1 0.00000000 0.00000000 0.86566800 1
O O17 1 0.00000000 0.00000000 0.62227400 1
O O18 1 0.00000000 0.00000000 0.37772600 1
O O19 1 0.00000000 0.00000000 0.13433200 1
|
# generated using pymatgen
data_Sr4ZrTi3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02813100
_cell_length_b 4.02813100
_cell_length_c 15.99857600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4ZrTi3O12
_chemical_formula_sum 'Sr4 Zr1 Ti3 O12'
_cell_volume 259.59032406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86355600 1.0
Sr Sr1 1 0.50000000 0.50000000 0.62198300 1.0
Sr Sr2 1 0.50000000 0.50000000 0.37801700 1.0
Sr Sr3 1 0.50000000 0.50000000 0.13644400 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.74535900 1.0
Ti Ti6 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.25464100 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.50000000 0.00000000 0.74522500 1.0
O O10 1 0.50000000 0.00000000 0.50000000 1.0
O O11 1 0.50000000 0.00000000 0.25477500 1.0
O O12 1 0.00000000 0.50000000 0.74522500 1.0
O O13 1 0.00000000 0.50000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.25477500 1.0
O O15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.86566800 1.0
O O17 1 0.00000000 0.00000000 0.62227400 1.0
O O18 1 0.00000000 0.00000000 0.37772600 1.0
O O19 1 0.00000000 0.00000000 0.13433200 1.0
|
[
[
2.0140655,
2.0140655,
13.815666296256
],
[
2.0140655,
2.0140655,
9.950842296208
],
[
2.0140655,
2.0140655,
6.047733703792
],
[
2.0140655,
2.0140655,
2.1829097037440004
],
[
0,
0,
0
],
[
0,
0,
11.924682608784
],
[
0,
0,
7.999288
],
[
0,
0,
4.073893391216
],
[
2.0140655,
0,
1.2332594339240567e-16
],
[
2.0140655,
0,
11.9225387996
],
[
2.0140655,
0,
7.999288
],
[
2.0140655,
0,
4.0760372004
],
[
-1.2332594339240567e-16,
2.0140655,
11.9225387996
],
[
-1.2332594339240567e-16,
2.0140655,
7.999288
],
[
-1.2332594339240567e-16,
2.0140655,
4.0760372004
],
[
-1.2332594339240567e-16,
2.0140655,
1.2332594339240567e-16
],
[
0,
0,
13.849455288768
],
[
0,
0,
9.955497881824
],
[
0,
0,
6.043078118176
],
[
0,
0,
2.149120711232
]
] |
[
[
4.028131,
0,
2.4665188678481134e-16
],
[
-2.4665188678481134e-16,
4.028131,
2.4665188678481134e-16
],
[
0,
0,
15.998576
]
] |
[
38,
38,
38,
38,
40,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.542866
| 1.7402
| 0.036882
| 123
| 123
|
[
"O",
"Sr",
"Ti",
"Zr"
] |
mp-1221873
|
mp-1221873
|
Mn3V2Ga2Co
|
# generated using pymatgen
data_Mn3V2Ga2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08665717
_cell_length_b 4.08665717
_cell_length_c 7.08430269
_cell_angle_alpha 73.23598756
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3V2Ga2Co
_chemical_formula_sum 'Mn3 V2 Ga2 Co1'
_cell_volume 96.61262525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50013700 0.00027400 0.49958800 1
Mn Mn1 1 0.24938900 0.49877900 0.25183200 1
Mn Mn2 1 0.75040100 0.50080200 0.74879700 1
V V3 1 0.87405200 0.74810300 0.37784500 1
V V4 1 0.37606000 0.75211900 0.87182100 1
Ga Ga5 1 0.62566500 0.25133000 0.12300500 1
Ga Ga6 1 0.12430500 0.24861000 0.62708500 1
Co Co7 1 0.99999100 0.99998200 0.00002700 1
|
# generated using pymatgen
data_Mn3V2Ga2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08665717
_cell_length_b 4.08665717
_cell_length_c 20.03955591
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3V2Ga2Co
_chemical_formula_sum 'Mn9 V6 Ga6 Co3'
_cell_volume 289.83787513
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.33333333 0.66666667 0.16652933 1.0
Mn Mn1 1 0.66666667 0.33333333 0.08394400 1.0
Mn Mn2 1 0.00000000 0.00000000 0.24959900 1.0
Mn Mn3 1 0.00000000 0.00000000 0.49986267 1.0
Mn Mn4 1 0.33333333 0.66666667 0.41727733 1.0
Mn Mn5 1 0.66666667 0.33333333 0.58293233 1.0
Mn Mn6 1 0.66666667 0.33333333 0.83319600 1.0
Mn Mn7 1 0.00000000 0.00000000 0.75061067 1.0
Mn Mn8 1 0.33333333 0.66666667 0.91626567 1.0
V V9 1 0.00000000 0.00000000 0.12594833 1.0
V V10 1 0.33333333 0.66666667 0.29060700 1.0
V V11 1 0.66666667 0.33333333 0.45928167 1.0
V V12 1 0.00000000 0.00000000 0.62394033 1.0
V V13 1 0.33333333 0.66666667 0.79261500 1.0
V V14 1 0.66666667 0.33333333 0.95727367 1.0
Ga Ga15 1 0.33333333 0.66666667 0.04100167 1.0
Ga Ga16 1 0.66666667 0.33333333 0.20902833 1.0
Ga Ga17 1 0.00000000 0.00000000 0.37433500 1.0
Ga Ga18 1 0.33333333 0.66666667 0.54236167 1.0
Ga Ga19 1 0.66666667 0.33333333 0.70766833 1.0
Ga Ga20 1 0.00000000 0.00000000 0.87569500 1.0
Co Co21 1 0.00000000 0.00000000 0.00000900 1.0
Co Co22 1 0.66666667 0.33333333 0.33334233 1.0
Co Co23 1 0.33333333 0.66666667 0.66667567 1.0
|
[
[
2.845182637656211,
1.7421293216712004,
4.7234622806308275
],
[
4.272425510037968,
2.616036174190967,
7.069762312515588
],
[
1.4207007076972626,
0.8699058273163045,
2.3680109330819046
],
[
0.716889317499021,
0.43895916668200347,
4.7044494521499765
],
[
3.5514262620684125,
2.1745676537228205,
2.378956572297227
],
[
2.130689623820027,
1.3046374299113728,
7.095367606963508
],
[
4.984396997692117,
3.051984116329597,
4.706234766073355
],
[
0.00005122739421798535,
0.000031366922326761675,
7.084132630031337
]
] |
[
[
3.9129777141641986,
0,
1.1787163499191555
],
[
1.7789549766609367,
3.485213591866571,
1.1787163506095106
],
[
0,
0,
7.084302689309643
]
] |
[
25,
25,
25,
23,
23,
31,
31,
27
] |
[
1,
1,
1
] | -0.258372
| 0
| 0.010366
| 160
| 160
|
[
"Co",
"Ga",
"Mn",
"V"
] |
mp-1105305
|
mp-1105305
|
NdMn3V4O12
|
# generated using pymatgen
data_NdMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55915516
_cell_length_b 6.55915516
_cell_length_c 6.55915516
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMn3V4O12
_chemical_formula_sum 'Nd1 Mn3 V4 O12'
_cell_volume 217.23101108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.50000000 0.00000000 0.00000000 1
V V6 1 0.00000000 0.50000000 0.00000000 1
V V7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.29637600 0.10798500 0.81161000 1
O O9 1 0.70362400 0.89201400 0.18839000 1
O O10 1 0.70362400 0.51523400 0.81161000 1
O O11 1 0.29637600 0.48476600 0.18839000 1
O O12 1 0.10798500 0.81161000 0.29637600 1
O O13 1 0.89201400 0.18839000 0.70362400 1
O O14 1 0.51523400 0.81161000 0.70362400 1
O O15 1 0.48476600 0.18839000 0.29637600 1
O O16 1 0.81161000 0.29637600 0.10798500 1
O O17 1 0.18839000 0.70362400 0.89201400 1
O O18 1 0.81161000 0.70362400 0.51523400 1
O O19 1 0.18839000 0.29637600 0.48476600 1
|
# generated using pymatgen
data_NdMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57385999
_cell_length_b 7.57385999
_cell_length_c 7.57385999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMn3V4O12
_chemical_formula_sum 'Nd2 Mn6 V8 O24'
_cell_volume 434.46202131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
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 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.50000000 1.0
V V8 1 0.25000000 0.75000000 0.25000000 1.0
V V9 1 0.25000000 0.25000000 0.75000000 1.0
V V10 1 0.75000000 0.25000000 0.25000000 1.0
V V11 1 0.25000000 0.25000000 0.25000000 1.0
V V12 1 0.75000000 0.25000000 0.75000000 1.0
V V13 1 0.75000000 0.75000000 0.25000000 1.0
V V14 1 0.25000000 0.75000000 0.75000000 1.0
V V15 1 0.75000000 0.75000000 0.75000000 1.0
O O16 1 0.50000000 0.79637550 0.31160950 1.0
O O17 1 0.00000000 0.70362450 0.18839050 1.0
O O18 1 0.50000000 0.20362450 0.31160950 1.0
O O19 1 0.00000000 0.29637550 0.18839050 1.0
O O20 1 0.79637550 0.31160950 0.50000000 1.0
O O21 1 0.70362450 0.18839050 0.00000000 1.0
O O22 1 0.20362450 0.31160950 0.50000000 1.0
O O23 1 0.29637550 0.18839050 0.00000000 1.0
O O24 1 0.31160950 0.50000000 0.79637550 1.0
O O25 1 0.18839050 0.00000000 0.70362450 1.0
O O26 1 0.31160950 0.50000000 0.20362450 1.0
O O27 1 0.18839050 0.00000000 0.29637550 1.0
O O28 1 0.00000000 0.29637550 0.81160950 1.0
O O29 1 0.50000000 0.20362450 0.68839050 1.0
O O30 1 0.00000000 0.70362450 0.81160950 1.0
O O31 1 0.50000000 0.79637550 0.68839050 1.0
O O32 1 0.29637550 0.81160950 0.00000000 1.0
O O33 1 0.20362450 0.68839050 0.50000000 1.0
O O34 1 0.70362450 0.81160950 0.00000000 1.0
O O35 1 0.79637550 0.68839050 0.50000000 1.0
O O36 1 0.81160950 0.00000000 0.29637550 1.0
O O37 1 0.68839050 0.50000000 0.20362450 1.0
O O38 1 0.81160950 0.00000000 0.70362450 1.0
O O39 1 0.68839050 0.50000000 0.79637550 1.0
|
[
[
0,
0,
0
],
[
1.5460076977967958,
2.6777638808830235,
4.372770106424323
],
[
-8.881784197001252e-16,
5.355527761766047,
-4.440892098500626e-16
],
[
4.638023093390388,
2.677763880883023,
-7.270321322280871e-10
],
[
1.5460076977967958,
2.6777638808830235,
1.0931925264243225
],
[
3.0920153955935916,
5.355527761766047,
-1.0931925271513552
],
[
4.638023093390388,
2.677763880883023,
3.279577579272968
],
[
-8.881784197001252e-16,
5.355527761766047,
3.2795775799999993
],
[
0.24861349788270237,
1.587244540393412,
2.1197724598744543
],
[
2.843404989726285,
3.7682778658448726,
0.06661477935924272
],
[
-1.0106066799573932,
3.768277865844872,
3.900572154086577
],
[
4.102622075550984,
1.5872498959211738,
-1.7141871012379322
],
[
2.7581210210850227,
2.759349990805768,
2.658576446484331
],
[
0.33389437450856924,
2.596177770960279,
-0.47219795279084786
],
[
1.4989039352603224,
0.5783220208820684,
4.439384886236666
],
[
1.5931114603332688,
4.7772057408839785,
-2.2529998333880217
],
[
4.933740353809564,
1.0089332305668675,
2.2530020187499593
],
[
-1.8417218662005774,
4.346599886726941,
-0.06661477951626188
],
[
2.4153030901447696,
1.0089278750391057,
0.47219795235989653
],
[
0.6767123054488219,
4.346599886726941,
1.714187100488749
]
] |
[
[
6.184030791187185,
0,
-2.1863850543027086
],
[
-3.0920153955935934,
5.355527761766047,
-2.186385052848646
],
[
0,
0,
6.5591551599999995
]
] |
[
60,
25,
25,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.500969
| 0
| 0.067793
| 204
| 204
|
[
"Mn",
"Nd",
"O",
"V"
] |
mp-1209139
|
mp-1209139
|
Sb4Te7Pb
|
# generated using pymatgen
data_Sb4Te7Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38042806
_cell_length_b 4.38042806
_cell_length_c 24.15756500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb4Te7Pb
_chemical_formula_sum 'Sb4 Te7 Pb1'
_cell_volume 401.43652951
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.33333300 0.66666700 0.08061000 1
Sb Sb1 1 0.66666700 0.33333300 0.91939000 1
Sb Sb2 1 0.33333300 0.66666700 0.33403200 1
Sb Sb3 1 0.66666700 0.33333300 0.66596800 1
Te Te4 1 0.33333300 0.66666700 0.58439600 1
Te Te5 1 0.66666700 0.33333300 0.41560400 1
Te Te6 1 0.33333300 0.66666700 0.84966700 1
Te Te7 1 0.66666700 0.33333300 0.15033300 1
Te Te8 1 0.00000000 0.00000000 0.26520300 1
Te Te9 1 0.00000000 0.00000000 0.73479700 1
Te Te10 1 0.00000000 0.00000000 0.00000000 1
Pb Pb11 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Sb4Te7Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38042806
_cell_length_b 4.38042806
_cell_length_c 24.15756500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb4Te7Pb
_chemical_formula_sum 'Sb4 Te7 Pb1'
_cell_volume 401.43653283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.33333333 0.66666667 0.08061000 1.0
Sb Sb1 1 0.66666667 0.33333333 0.91939000 1.0
Sb Sb2 1 0.33333333 0.66666667 0.33403200 1.0
Sb Sb3 1 0.66666667 0.33333333 0.66596800 1.0
Te Te4 1 0.33333333 0.66666667 0.58439600 1.0
Te Te5 1 0.66666667 0.33333333 0.41560400 1.0
Te Te6 1 0.33333333 0.66666667 0.84966700 1.0
Te Te7 1 0.66666667 0.33333333 0.15033300 1.0
Te Te8 1 0.00000000 0.00000000 0.26520300 1.0
Te Te9 1 0.00000000 0.00000000 0.73479700 1.0
Te Te10 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.1902139985501807,
1.2645206658559158,
22.210223685350005
],
[
5.993620425524868e-17,
2.5290413317118317,
1.9473413146500025
],
[
2.1902139985501807,
1.2645206658559158,
16.088165247920003
],
[
5.993620425524868e-17,
2.5290413317118317,
8.06939975208
],
[
2.1902139985501807,
1.2645206658559158,
10.039980644260002
],
[
5.993620425524868e-17,
2.5290413317118317,
14.117584355740005
],
[
2.1902139985501807,
1.2645206658559158,
3.631679219145005
],
[
5.993620425524868e-17,
2.5290413317118317,
20.525885780855003
],
[
0,
0,
17.750906289305
],
[
0,
0,
6.406658710695
],
[
0,
0,
0
],
[
0,
0,
12.0787825
]
] |
[
[
4.380427997100361,
0,
1.2408742602959161e-15
],
[
-2.1902139985501803,
3.793561997567747,
2.682238601287125e-16
],
[
0,
0,
24.157565
]
] |
[
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
82
] |
[
1,
1,
1
] | -0.413882
| 0.4956
| 0.008245
| 164
| 164
|
[
"Pb",
"Sb",
"Te"
] |
mp-29362
|
mp-29362
|
GaCuCl4
|
# generated using pymatgen
data_GaCuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57895300
_cell_length_b 5.57895300
_cell_length_c 10.23143400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuCl4
_chemical_formula_sum 'Ga2 Cu2 Cl8'
_cell_volume 318.45048342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.00000000 0.25000000 1
Ga Ga1 1 0.00000000 0.50000000 0.75000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.77181500 0.73236400 0.62540100 1
Cl Cl5 1 0.73236400 0.22818500 0.37459900 1
Cl Cl6 1 0.26763600 0.77181500 0.37459900 1
Cl Cl7 1 0.77181500 0.26763600 0.87459900 1
Cl Cl8 1 0.22818500 0.73236400 0.87459900 1
Cl Cl9 1 0.22818500 0.26763600 0.62540100 1
Cl Cl10 1 0.26763600 0.22818500 0.12540100 1
Cl Cl11 1 0.73236400 0.77181500 0.12540100 1
|
# generated using pymatgen
data_GaCuCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57895300
_cell_length_b 5.57895300
_cell_length_c 10.23143400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuCl4
_chemical_formula_sum 'Ga2 Cu2 Cl8'
_cell_volume 318.45048342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.77181500 0.73236400 0.62540100 1.0
Cl Cl5 1 0.73236400 0.22818500 0.37459900 1.0
Cl Cl6 1 0.26763600 0.77181500 0.37459900 1.0
Cl Cl7 1 0.77181500 0.26763600 0.87459900 1.0
Cl Cl8 1 0.22818500 0.73236400 0.87459900 1.0
Cl Cl9 1 0.22818500 0.26763600 0.62540100 1.0
Cl Cl10 1 0.26763600 0.22818500 0.12540100 1.0
Cl Cl11 1 0.73236400 0.77181500 0.12540100 1.0
|
[
[
2.7894765,
0,
2.5578585
],
[
-1.708061733510881e-16,
2.7894765,
7.6735755
],
[
0,
0,
0
],
[
0,
0,
5.115717
],
[
4.3059196096950005,
4.085824334892,
6.398749055034
],
[
4.085824334892,
1.273033390305,
3.8326849449660005
],
[
1.4931286651079998,
4.3059196096950005,
3.8326849449660005
],
[
4.3059196096950005,
1.493128665108,
8.948401944966001
],
[
1.2730333903049997,
4.085824334892,
8.948401944966001
],
[
1.273033390305,
1.493128665108,
6.398749055034
],
[
1.493128665108,
1.273033390305,
1.2830320550340004
],
[
4.085824334892,
4.3059196096950005,
1.2830320550340006
]
] |
[
[
5.578953,
0,
3.416123467021762e-16
],
[
-3.416123467021762e-16,
5.578953,
3.416123467021762e-16
],
[
0,
0,
10.231434
]
] |
[
31,
31,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.314897
| 1.8316
| 0
| 112
| 112
|
[
"Ga",
"Cu",
"Cl"
] |
mp-8623
|
mp-8623
|
K2Te2Pt
|
# generated using pymatgen
data_K2Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88943966
_cell_length_b 6.88943966
_cell_length_c 6.88943966
_cell_angle_alpha 145.97413965
_cell_angle_beta 109.30092744
_cell_angle_gamma 80.83287489
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Te2Pt
_chemical_formula_sum 'K2 Te2 Pt1'
_cell_volume 168.57913990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29307900 0.79307900 0.50000000 1
K K1 1 0.70692100 0.20692100 0.50000000 1
Te Te2 1 0.77965300 0.50000000 0.27965300 1
Te Te3 1 0.22034700 0.50000000 0.72034700 1
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K2Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03152800
_cell_length_b 7.97195000
_cell_length_c 10.49058199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Te2Pt
_chemical_formula_sum 'K4 Te4 Pt2'
_cell_volume 337.15827926
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.70692100 1.0
K K1 1 0.50000000 0.00000000 0.29307900 1.0
K K2 1 0.00000000 0.50000000 0.20692100 1.0
K K3 1 0.00000000 0.50000000 0.79307900 1.0
Te Te4 1 0.00000000 0.72034700 0.50000000 1.0
Te Te5 1 0.00000000 0.27965300 0.50000000 1.0
Te Te6 1 0.50000000 0.22034700 0.00000000 1.0
Te Te7 1 0.50000000 0.77965300 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
4.055045394289401,
4.486986841823217,
7.415560734250331
],
[
1.2113102585088045,
1.8602384376963013,
2.930617882269143
],
[
3.0278387814722922,
4.948633230853231,
3.883252643634801
],
[
2.2385168713259134,
1.3985920486662866,
6.462925972884672
],
[
0,
0,
0
]
] |
[
[
3.8551032969386614,
0,
1.1795747403812564
],
[
1.4112523558595436,
6.347225279519518,
2.2771642162765033
],
[
0,
0,
6.889439659861714
]
] |
[
19,
19,
52,
52,
78
] |
[
1,
1,
1
] | -0.976281
| 0.9854
| 0
| 71
| 71
|
[
"K",
"Te",
"Pt"
] |
mp-9588
|
mp-9588
|
LiP
|
# generated using pymatgen
data_LiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97038500
_cell_length_b 5.59387200
_cell_length_c 10.25075076
_cell_angle_alpha 61.84448216
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP
_chemical_formula_sum 'Li8 P8'
_cell_volume 251.28370102
_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 0.61175300 0.21700800 0.67070000 1
Li Li1 1 0.11175300 0.78299200 0.82930000 1
Li Li2 1 0.38824700 0.78299200 0.32930000 1
Li Li3 1 0.88824700 0.21700800 0.17070000 1
Li Li4 1 0.34168400 0.22576800 0.97021400 1
Li Li5 1 0.84168400 0.77423200 0.52978600 1
Li Li6 1 0.65831600 0.77423200 0.02978600 1
Li Li7 1 0.15831600 0.22576800 0.47021400 1
P P8 1 0.10509600 0.31664500 0.70708400 1
P P9 1 0.60509600 0.68335500 0.79291600 1
P P10 1 0.89490400 0.68335500 0.29291600 1
P P11 1 0.39490400 0.31664500 0.20708400 1
P P12 1 0.84397300 0.30318200 0.88825800 1
P P13 1 0.34397300 0.69681800 0.61174200 1
P P14 1 0.15602700 0.69681800 0.11174200 1
P P15 1 0.65602700 0.30318200 0.38825800 1
|
# generated using pymatgen
data_LiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59387200
_cell_length_b 4.97038500
_cell_length_c 10.25075076
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.15551784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP
_chemical_formula_sum 'Li8 P8'
_cell_volume 251.28370093
_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 0.21700800 0.38824700 0.32930000 1.0
Li Li1 1 0.78299200 0.88824700 0.17070000 1.0
Li Li2 1 0.78299200 0.61175300 0.67070000 1.0
Li Li3 1 0.21700800 0.11175300 0.82930000 1.0
Li Li4 1 0.22576800 0.65831600 0.02978600 1.0
Li Li5 1 0.77423200 0.15831600 0.47021400 1.0
Li Li6 1 0.77423200 0.34168400 0.97021400 1.0
Li Li7 1 0.22576800 0.84168400 0.52978600 1.0
P P8 1 0.31664500 0.89490400 0.29291600 1.0
P P9 1 0.68335500 0.39490400 0.20708400 1.0
P P10 1 0.68335500 0.10509600 0.70708400 1.0
P P11 1 0.31664500 0.60509600 0.79291600 1.0
P P12 1 0.30318200 0.15602700 0.11174200 1.0
P P13 1 0.69681800 0.65602700 0.38825800 1.0
P P14 1 0.69681800 0.84397300 0.88825800 1.0
P P15 1 0.30318200 0.34397300 0.61174200 1.0
|
[
[
3.0406479349049995,
4.948402285614289,
5.6684448710043025
],
[
0.5554554349049998,
3.4131348734756752,
7.235428633116429
],
[
1.929737065095,
0.6259558204456872,
2.9341374650761844
],
[
4.414929565095,
2.1612232325843013,
1.3671537029640597
],
[
1.69830102834,
1.0924738503418467,
8.70778502843789
],
[
4.1834935283400005,
1.6947052026881424,
4.662924268855813
],
[
3.2720839716599994,
4.48188425571813,
-0.10520269235740215
],
[
0.7868914716599997,
3.8796529033718343,
3.939658067224675
],
[
0.5223675819599999,
0.13227394349869778,
6.401762901968852
],
[
3.00756008196,
2.65490510953129,
6.968946395324851
],
[
4.44801741804,
5.442084162561279,
2.200819434111637
],
[
1.9628249180399997,
2.919452996528685,
1.6336359407556365
],
[
4.194870739605,
1.0671551158241221,
7.966612164409385
],
[
1.7096782396049999,
1.7200239372058672,
5.404097132884317
],
[
0.7755142603949999,
4.507202990235855,
0.6359701716711026
],
[
3.2607067603949997,
3.85433416885411,
3.1984852031961704
]
] |
[
[
4.970385,
0,
3.043483040390009e-16
],
[
-3.413309905943726e-16,
5.574358106059976,
-0.4668357931729707
],
[
0,
0,
9.069418129253458
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.523253
| 0.8537
| 0
| 14
| 14
|
[
"Li",
"P"
] |
mp-1105580
|
mp-1105580
|
U2Si5Os3
|
# generated using pymatgen
data_U2Si5Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11579186
_cell_length_b 8.11579186
_cell_length_c 5.76524983
_cell_angle_alpha 70.35241682
_cell_angle_beta 70.35241682
_cell_angle_gamma 92.87610760
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si5Os3
_chemical_formula_sum 'U4 Si10 Os6'
_cell_volume 331.05146403
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86853100 0.59520700 0.76094200 1
U U1 1 0.40479300 0.13146900 0.73905800 1
U U2 1 0.13146900 0.40479300 0.23905800 1
U U3 1 0.59520700 0.86853100 0.26094200 1
Si Si4 1 0.06324200 0.26274600 0.83626400 1
Si Si5 1 0.73725400 0.93675800 0.66373600 1
Si Si6 1 0.93675800 0.73725400 0.16373600 1
Si Si7 1 0.26274600 0.06324200 0.33626400 1
Si Si8 1 0.20446200 0.79553800 0.75000000 1
Si Si9 1 0.79553800 0.20446200 0.25000000 1
Si Si10 1 0.51596200 0.48403800 0.75000000 1
Si Si11 1 0.48403800 0.51596200 0.25000000 1
Si Si12 1 0.77635200 0.22364800 0.75000000 1
Si Si13 1 0.22364800 0.77635200 0.25000000 1
Os Os14 1 0.25339900 0.54344200 0.63714800 1
Os Os15 1 0.45655800 0.74660100 0.86285200 1
Os Os16 1 0.74660100 0.45655800 0.36285200 1
Os Os17 1 0.54344200 0.25339900 0.13714800 1
Os Os18 1 0.99959100 0.00040900 0.75000000 1
Os Os19 1 0.00040900 0.99959100 0.25000000 1
|
# generated using pymatgen
data_U2Si5Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18580800
_cell_length_b 11.76188800
_cell_length_c 5.76524983
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.20295080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si5Os3
_chemical_formula_sum 'U8 Si20 Os12'
_cell_volume 662.10292796
_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 0.26813100 0.86333800 0.76094200 1.0
U U1 1 0.73186900 0.86333800 0.73905800 1.0
U U2 1 0.73186900 0.13666200 0.23905800 1.0
U U3 1 0.26813100 0.13666200 0.26094200 1.0
U U4 1 0.76813100 0.36333800 0.76094200 1.0
U U5 1 0.23186900 0.36333800 0.73905800 1.0
U U6 1 0.23186900 0.63666200 0.23905800 1.0
U U7 1 0.76813100 0.63666200 0.26094200 1.0
Si Si8 1 0.83700600 0.09975200 0.83626400 1.0
Si Si9 1 0.16299400 0.09975200 0.66373600 1.0
Si Si10 1 0.16299400 0.90024800 0.16373600 1.0
Si Si11 1 0.83700600 0.90024800 0.33626400 1.0
Si Si12 1 0.50000000 0.29553800 0.75000000 1.0
Si Si13 1 0.50000000 0.70446200 0.25000000 1.0
Si Si14 1 0.50000000 0.98403800 0.75000000 1.0
Si Si15 1 0.50000000 0.01596200 0.25000000 1.0
Si Si16 1 0.50000000 0.72364800 0.75000000 1.0
Si Si17 1 0.50000000 0.27635200 0.25000000 1.0
Si Si18 1 0.33700600 0.59975200 0.83626400 1.0
Si Si19 1 0.66299400 0.59975200 0.66373600 1.0
Si Si20 1 0.66299400 0.40024800 0.16373600 1.0
Si Si21 1 0.33700600 0.40024800 0.33626400 1.0
Si Si22 1 0.00000000 0.79553800 0.75000000 1.0
Si Si23 1 0.00000000 0.20446200 0.25000000 1.0
Si Si24 1 0.00000000 0.48403800 0.75000000 1.0
Si Si25 1 0.00000000 0.51596200 0.25000000 1.0
Si Si26 1 0.00000000 0.22364800 0.75000000 1.0
Si Si27 1 0.00000000 0.77635200 0.25000000 1.0
Os Os28 1 0.60157950 0.14502150 0.63714800 1.0
Os Os29 1 0.39842050 0.14502150 0.86285200 1.0
Os Os30 1 0.39842050 0.85497850 0.36285200 1.0
Os Os31 1 0.60157950 0.85497850 0.13714800 1.0
Os Os32 1 0.50000000 0.50040900 0.75000000 1.0
Os Os33 1 0.50000000 0.49959100 0.25000000 1.0
Os Os34 1 0.10157950 0.64502150 0.63714800 1.0
Os Os35 1 0.89842050 0.64502150 0.86285200 1.0
Os Os36 1 0.89842050 0.35497850 0.36285200 1.0
Os Os37 1 0.10157950 0.35497850 0.13714800 1.0
Os Os38 1 0.00000000 0.00040900 0.75000000 1.0
Os Os39 1 0.00000000 0.99959100 0.25000000 1.0
|
[
[
-0.5131608843071833,
4.471628548709857,
6.343028339623494
],
[
1.0167624288400574,
0.9876908935384432,
2.725849945749245
],
[
2.8998627488082676,
3.0410998780557166,
-0.5729302109604951
],
[
1.3699394356610268,
6.52503753322713,
3.044248182913754
],
[
0.08951280339799009,
1.9739393432189472,
0.08886537197205707
],
[
-1.024673295850808,
7.037608455600065,
4.950093421908006
],
[
2.2971890611030945,
5.538789083546626,
5.681232756690941
],
[
3.411375160351893,
0.4751199711655084,
0.8200047067549915
],
[
-1.0633348634937474,
5.97666094717223,
0.850792649197968
],
[
3.450036727994832,
1.5360674795933427,
4.91930547946503
],
[
-0.11547565354627533,
3.6364460422347546,
3.5057113968185987
],
[
2.5021775180473598,
3.876282384530819,
2.2643867318443993
],
[
0.6768616166887891,
1.680206687189267,
5.725018917502183
],
[
1.709840247812296,
5.832521739576307,
0.04507921116081536
],
[
0.3165046341051575,
4.082732161698336,
1.1318536991973618
],
[
-1.527165046331439,
5.6090105561516035,
3.1354399630909704
],
[
2.070197230395927,
3.4299962650672366,
4.638244429465636
],
[
3.9138669108325246,
1.9037178706139695,
2.6346581655720276
],
[
1.356152602786586,
0.0030727059265471196,
7.62768795859394
],
[
1.0305492617144991,
7.509655720839026,
-1.857589829930941
]
] |
[
[
5.429588573802762,
0,
-1.938471955315713
],
[
-3.0428867093016767,
7.512728426765573,
-0.40722177602128873
],
[
0,
0,
8.11579186
]
] |
[
92,
92,
92,
92,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
76,
76,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.475734
| 0
| 0
| 15
| 15
|
[
"Os",
"Si",
"U"
] |
mp-1111572
|
mp-1111572
|
K2TlPdF6
|
# generated using pymatgen
data_K2TlPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44932013
_cell_length_b 6.44932013
_cell_length_c 6.44932013
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlPdF6
_chemical_formula_sum 'K2 Tl1 Pd1 F6'
_cell_volume 189.68230016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23044900 0.23044900 0.76955100 1
F F5 1 0.23044900 0.76955100 0.76955100 1
F F6 1 0.76955100 0.76955100 0.23044900 1
F F7 1 0.23044900 0.76955100 0.23044900 1
F F8 1 0.76955100 0.23044900 0.76955100 1
F F9 1 0.76955100 0.23044900 0.23044900 1
|
# generated using pymatgen
data_K2TlPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12071600
_cell_length_b 9.12071600
_cell_length_c 9.12071600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlPdF6
_chemical_formula_sum 'K8 Tl4 Pd4 F24'
_cell_volume 758.72919962
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.73044900 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.76955100 0.00000000 1.0
F F18 1 0.76955100 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73044900 1.0
F F20 1 0.00000000 0.50000000 0.26955100 1.0
F F21 1 0.00000000 0.23044900 0.00000000 1.0
F F22 1 0.73044900 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.26955100 0.50000000 1.0
F F24 1 0.76955100 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23044900 1.0
F F26 1 0.00000000 0.00000000 0.76955100 1.0
F F27 1 0.00000000 0.73044900 0.50000000 1.0
F F28 1 0.23044900 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.76955100 0.50000000 1.0
F F30 1 0.26955100 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23044900 1.0
F F32 1 0.50000000 0.50000000 0.76955100 1.0
F F33 1 0.50000000 0.23044900 0.50000000 1.0
F F34 1 0.23044900 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.26955100 0.00000000 1.0
F F36 1 0.26955100 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73044900 1.0
F F38 1 0.50000000 0.00000000 0.26955100 1.0
F F39 1 0.50000000 0.73044900 0.00000000 1.0
|
[
[
5.585275069718358,
3.9493858765900196,
9.673980195000002
],
[
1.861758356572787,
1.316461958863342,
3.224660065000001
],
[
3.7235167131455715,
2.6329239177266808,
6.449320130000002
],
[
0,
0,
0
],
[
1.7161614060553683,
1.2135093678323927,
6.449320130000002
],
[
4.727194366690673,
1.2135093678323927,
8.18774082036163
],
[
5.730872020235776,
4.052338467620968,
6.449320130000001
],
[
2.7198390596004702,
4.0523384676209675,
8.18774082036163
],
[
4.727194366690673,
1.2135093678323927,
4.710899439638372
],
[
2.7198390596004702,
4.0523384676209675,
4.710899439638371
]
] |
[
[
5.585275069718358,
0,
3.224660065000001
],
[
1.8617583565727864,
5.265847835453358,
3.224660065000001
],
[
0,
0,
6.44932013
]
] |
[
19,
19,
81,
46,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.268817
| 0
| 0.078843
| 225
| 225
|
[
"F",
"K",
"Pd",
"Tl"
] |
mvc-8086
|
mvc-8086
|
Sn(GeO3)2
|
# generated using pymatgen
data_Sn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85867162
_cell_length_b 6.85867162
_cell_length_c 5.65510757
_cell_angle_alpha 76.89802676
_cell_angle_beta 76.89802676
_cell_angle_gamma 83.96344693
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(GeO3)2
_chemical_formula_sum 'Sn2 Ge4 O12'
_cell_volume 251.94829843
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.10458900 0.89541100 0.75000000 1
Sn Sn1 1 0.89541100 0.10458900 0.25000000 1
Ge Ge2 1 0.21142700 0.38430400 0.76366200 1
Ge Ge3 1 0.61569600 0.78857300 0.73633800 1
Ge Ge4 1 0.78857300 0.61569600 0.23633800 1
Ge Ge5 1 0.38430400 0.21142700 0.26366200 1
O O6 1 0.38709200 0.33553100 0.50242700 1
O O7 1 0.66446900 0.61290800 0.99757300 1
O O8 1 0.61290800 0.66446900 0.49757300 1
O O9 1 0.33553100 0.38709200 0.00242700 1
O O10 1 0.61823200 0.08613300 0.19629500 1
O O11 1 0.91386700 0.38176800 0.30370500 1
O O12 1 0.38176800 0.91386700 0.80370500 1
O O13 1 0.08613300 0.61823200 0.69629500 1
O O14 1 0.04162100 0.18023500 0.87054700 1
O O15 1 0.81976500 0.95837900 0.62945300 1
O O16 1 0.95837900 0.81976500 0.12945300 1
O O17 1 0.18023500 0.04162100 0.37054700 1
|
# generated using pymatgen
data_Sn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19690000
_cell_length_b 9.17544200
_cell_length_c 5.65510757
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.75497437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(GeO3)2
_chemical_formula_sum 'Sn4 Ge8 O24'
_cell_volume 503.89659664
_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
Sn Sn0 1 0.00000000 0.89541100 0.25000000 1.0
Sn Sn1 1 0.00000000 0.10458900 0.75000000 1.0
Sn Sn2 1 0.50000000 0.39541100 0.25000000 1.0
Sn Sn3 1 0.50000000 0.60458900 0.75000000 1.0
Ge Ge4 1 0.79786550 0.58643850 0.23633800 1.0
Ge Ge5 1 0.20213450 0.58643850 0.26366200 1.0
Ge Ge6 1 0.20213450 0.41356150 0.76366200 1.0
Ge Ge7 1 0.79786550 0.41356150 0.73633800 1.0
Ge Ge8 1 0.29786550 0.08643850 0.23633800 1.0
Ge Ge9 1 0.70213450 0.08643850 0.26366200 1.0
Ge Ge10 1 0.70213450 0.91356150 0.76366200 1.0
Ge Ge11 1 0.29786550 0.91356150 0.73633800 1.0
O O12 1 0.86131150 0.47421950 0.49757300 1.0
O O13 1 0.13868850 0.47421950 0.00242700 1.0
O O14 1 0.13868850 0.52578050 0.50242700 1.0
O O15 1 0.86131150 0.52578050 0.99757300 1.0
O O16 1 0.85218250 0.23395050 0.80370500 1.0
O O17 1 0.14781750 0.23395050 0.69629500 1.0
O O18 1 0.14781750 0.76604950 0.19629500 1.0
O O19 1 0.85218250 0.76604950 0.30370500 1.0
O O20 1 0.61092800 0.56930700 0.12945300 1.0
O O21 1 0.38907200 0.56930700 0.37054700 1.0
O O22 1 0.38907200 0.43069300 0.87054700 1.0
O O23 1 0.61092800 0.43069300 0.62945300 1.0
O O24 1 0.36131150 0.97421950 0.49757300 1.0
O O25 1 0.63868850 0.97421950 0.00242700 1.0
O O26 1 0.63868850 0.02578050 0.50242700 1.0
O O27 1 0.36131150 0.02578050 0.99757300 1.0
O O28 1 0.35218250 0.73395050 0.80370500 1.0
O O29 1 0.64781750 0.73395050 0.69629500 1.0
O O30 1 0.64781750 0.26604950 0.19629500 1.0
O O31 1 0.35218250 0.26604950 0.30370500 1.0
O O32 1 0.11092800 0.06930700 0.12945300 1.0
O O33 1 0.88907200 0.06930700 0.37054700 1.0
O O34 1 0.88907200 0.93069300 0.87054700 1.0
O O35 1 0.11092800 0.93069300 0.62945300 1.0
|
[
[
1.5263726937236217,
0.6975443085107325,
6.5372495544245535
],
[
5.40996109487676,
5.971840698619388,
2.3246272047086665
],
[
2.1812090431743196,
4.106313671349987,
6.155619302492598
],
[
1.7542331246136293,
1.4100880639025002,
3.126308059254941
],
[
4.755124745426062,
2.563071335780134,
2.7062574566406217
],
[
5.182100663986751,
5.25929694322762,
5.735568699878279
],
[
3.689733179013894,
4.4315995863027435,
5.320853896469579
],
[
0.5663049964868881,
2.5816655811800135,
2.5836090990706397
],
[
3.2466006095864874,
2.2377854208273766,
3.5410228626636404
],
[
6.370028792113493,
4.087719425950108,
6.278267660062579
],
[
5.732125852259062,
6.094930868310982,
4.307864752101433
],
[
4.71822629630942,
4.123227231728069,
1.9292745663698734
],
[
1.2042079363413203,
0.5744541388191388,
4.554012007031785
],
[
2.218107492290961,
2.546157775402053,
6.932602192763346
],
[
1.8839978483648543,
5.4673284003700235,
7.330434570069332
],
[
2.1003869272357862,
0.2775864733817629,
1.7412072714928486
],
[
5.052335940235527,
1.2020566067600975,
1.531442189063886
],
[
4.835946861364596,
6.391798533748358,
7.120669487640371
]
] |
[
[
5.507894719847167,
0,
1.2819272145293605
],
[
1.4284390687532142,
6.669385007130121,
0.7212779246038579
],
[
0,
0,
6.858671620000001
]
] |
[
50,
50,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.045008
| 1.9961
| 0.042201
| 15
| 15
|
[
"Ge",
"O",
"Sn"
] |
mp-1208885
|
mp-1208885
|
SmVSb3
|
# generated using pymatgen
data_SmVSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03701700
_cell_length_b 6.27042800
_cell_length_c 13.09078100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVSb3
_chemical_formula_sum 'Sm4 V4 Sb12'
_cell_volume 495.54733138
_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 0.25000000 0.50265200 0.30937500 1
Sm Sm1 1 0.75000000 0.49734800 0.69062500 1
Sm Sm2 1 0.25000000 0.00265200 0.69062500 1
Sm Sm3 1 0.75000000 0.99734800 0.30937500 1
V V4 1 0.00000000 0.75000000 0.90493200 1
V V5 1 0.00000000 0.25000000 0.09506800 1
V V6 1 0.50000000 0.25000000 0.09506800 1
V V7 1 0.50000000 0.75000000 0.90493200 1
Sb Sb8 1 0.00000000 0.75000000 0.50117000 1
Sb Sb9 1 0.00000000 0.25000000 0.49883000 1
Sb Sb10 1 0.50000000 0.25000000 0.49883000 1
Sb Sb11 1 0.50000000 0.75000000 0.50117000 1
Sb Sb12 1 0.25000000 0.60428400 0.06539700 1
Sb Sb13 1 0.75000000 0.39571600 0.93460300 1
Sb Sb14 1 0.25000000 0.10428400 0.93460300 1
Sb Sb15 1 0.75000000 0.89571600 0.06539700 1
Sb Sb16 1 0.25000000 0.99679700 0.22050700 1
Sb Sb17 1 0.75000000 0.00320300 0.77949300 1
Sb Sb18 1 0.25000000 0.49679700 0.77949300 1
Sb Sb19 1 0.75000000 0.50320300 0.22050700 1
|
# generated using pymatgen
data_SmVSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03701700
_cell_length_b 6.27042800
_cell_length_c 13.09078100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmVSb3
_chemical_formula_sum 'Sm4 V4 Sb12'
_cell_volume 495.54733138
_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 0.25000000 0.50265200 0.69062500 1.0
Sm Sm1 1 0.75000000 0.49734800 0.30937500 1.0
Sm Sm2 1 0.25000000 0.00265200 0.30937500 1.0
Sm Sm3 1 0.75000000 0.99734800 0.69062500 1.0
V V4 1 0.00000000 0.75000000 0.09506800 1.0
V V5 1 0.00000000 0.25000000 0.90493200 1.0
V V6 1 0.50000000 0.25000000 0.90493200 1.0
V V7 1 0.50000000 0.75000000 0.09506800 1.0
Sb Sb8 1 0.00000000 0.75000000 0.49883000 1.0
Sb Sb9 1 0.00000000 0.25000000 0.50117000 1.0
Sb Sb10 1 0.50000000 0.25000000 0.50117000 1.0
Sb Sb11 1 0.50000000 0.75000000 0.49883000 1.0
Sb Sb12 1 0.25000000 0.60428400 0.93460300 1.0
Sb Sb13 1 0.75000000 0.39571600 0.06539700 1.0
Sb Sb14 1 0.25000000 0.10428400 0.06539700 1.0
Sb Sb15 1 0.75000000 0.89571600 0.93460300 1.0
Sb Sb16 1 0.25000000 0.99679700 0.77949300 1.0
Sb Sb17 1 0.75000000 0.00320300 0.22050700 1.0
Sb Sb18 1 0.25000000 0.49679700 0.22050700 1.0
Sb Sb19 1 0.75000000 0.50320300 0.77949300 1.0
|
[
[
1.5092542499999997,
3.151843175056,
4.049960371875001
],
[
4.52776275,
3.118584824944,
9.040820628125001
],
[
1.50925425,
0.016629175056,
9.040820628125001
],
[
4.52776275,
6.253798824944,
4.049960371875001
],
[
-2.8796473423064776e-16,
4.702821,
11.846266631892
],
[
-9.598824474354925e-17,
1.567607,
1.244514368108
],
[
3.0185085,
1.567607,
1.2445143681080002
],
[
3.0185084999999994,
4.702821,
11.846266631892
],
[
-2.8796473423064776e-16,
4.702821,
6.56070671377
],
[
-9.598824474354925e-17,
1.567607,
6.53007428623
],
[
3.0185085,
1.567607,
6.5300742862300005
],
[
3.0185084999999994,
4.702821,
6.56070671377
],
[
1.5092542499999997,
3.7891193135520003,
0.8560978050570003
],
[
4.52776275,
2.481308686448,
12.234683194942999
],
[
1.50925425,
0.653905313552,
12.234683194942999
],
[
4.52776275,
5.616522686448,
0.8560978050570006
],
[
1.5092542499999995,
6.250343819116,
2.8866088459670007
],
[
4.52776275,
0.020084180884000002,
10.204172154033
],
[
1.5092542499999997,
3.115129819116,
10.204172154033
],
[
4.52776275,
3.1552981808839995,
2.8866088459670007
]
] |
[
[
6.037017,
0,
3.696606772724078e-16
],
[
-3.83952978974197e-16,
6.270428,
3.83952978974197e-16
],
[
0,
0,
13.090781
]
] |
[
62,
62,
62,
62,
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.641169
| 0
| 0.005092
| 57
| 57
|
[
"Sb",
"Sm",
"V"
] |
mp-1185113
|
mp-1185113
|
La3Cd
|
# generated using pymatgen
data_La3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29524209
_cell_length_b 7.29524209
_cell_length_c 5.67500600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cd
_chemical_formula_sum 'La6 Cd2'
_cell_volume 261.56303605
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17601100 0.35202200 0.25000000 1
La La1 1 0.64797800 0.82398900 0.25000000 1
La La2 1 0.17601100 0.82398900 0.25000000 1
La La3 1 0.82398900 0.64797800 0.75000000 1
La La4 1 0.35202200 0.17601100 0.75000000 1
La La5 1 0.82398900 0.17601100 0.75000000 1
Cd Cd6 1 0.33333300 0.66666700 0.75000000 1
Cd Cd7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_La3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29524209
_cell_length_b 7.29524209
_cell_length_c 5.67500600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cd
_chemical_formula_sum 'La6 Cd2'
_cell_volume 261.56303831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17601100 0.35202200 0.25000000 1.0
La La1 1 0.64797800 0.82398900 0.25000000 1.0
La La2 1 0.17601100 0.82398900 0.25000000 1.0
La La3 1 0.82398900 0.64797800 0.75000000 1.0
La La4 1 0.35202200 0.17601100 0.75000000 1.0
La La5 1 0.82398900 0.17601100 0.75000000 1.0
Cd Cd6 1 0.33333333 0.66666667 0.75000000 1.0
Cd Cd7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.256254500000002,
5.205851202317893,
-1.7215566890581186
],
[
4.256254500000001,
2.224027446898379,
3.1053281331146545e-8
],
[
4.256254500000002,
5.205851202317893,
1.721556834432911
],
[
1.4187514999999997,
1.1120137234491903,
5.369177822272157
],
[
1.4187515000000015,
4.093837478868703,
3.647621102160756
],
[
1.4187514999999997,
1.1120137234491903,
1.9260642987811263
],
[
1.4187515000000008,
4.21190995051139,
5.880935784102311e-8
],
[
4.256254500000001,
2.105954975255695,
3.6476210744046798
]
] |
[
[
5.675006,
0,
3.474938966521012e-16
],
[
2.4188379898840292e-15,
6.317864925767084,
-3.647620956785963
],
[
0,
0,
7.29524209
]
] |
[
57,
57,
57,
57,
57,
57,
48,
48
] |
[
1,
1,
1
] | -0.116473
| 0
| 0.045808
| 194
| 194
|
[
"Cd",
"La"
] |
mp-18829
|
mp-18829
|
Sr2ZnMoO6
|
# generated using pymatgen
data_Sr2ZnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68972340
_cell_length_b 5.68972340
_cell_length_c 5.68972340
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnMoO6
_chemical_formula_sum 'Sr2 Zn1 Mo1 O6'
_cell_volume 130.24422168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75898200 0.24101800 0.75898200 1
O O5 1 0.24101800 0.24101800 0.75898200 1
O O6 1 0.75898200 0.75898200 0.24101800 1
O O7 1 0.75898200 0.24101800 0.24101800 1
O O8 1 0.24101800 0.75898200 0.24101800 1
O O9 1 0.24101800 0.75898200 0.75898200 1
|
# generated using pymatgen
data_Sr2ZnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04648400
_cell_length_b 8.04648400
_cell_length_c 8.04648400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZnMoO6
_chemical_formula_sum 'Sr8 Zn4 Mo4 O24'
_cell_volume 520.97688643
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.25898200 1.0
O O17 1 0.74101800 0.50000000 0.00000000 1.0
O O18 1 0.75898200 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.24101800 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.74101800 1.0
O O21 1 0.00000000 0.75898200 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.75898200 1.0
O O23 1 0.74101800 0.00000000 0.50000000 1.0
O O24 1 0.75898200 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.74101800 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.24101800 1.0
O O27 1 0.00000000 0.25898200 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.75898200 1.0
O O29 1 0.24101800 0.50000000 0.50000000 1.0
O O30 1 0.25898200 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.24101800 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.24101800 1.0
O O33 1 0.50000000 0.75898200 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.25898200 1.0
O O35 1 0.24101800 0.00000000 0.00000000 1.0
O O36 1 0.25898200 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.74101800 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.74101800 1.0
O O39 1 0.50000000 0.25898200 0.00000000 1.0
|
[
[
4.927445004906768,
3.4842297768933563,
8.5345851
],
[
1.6424816683022556,
1.1614099256311177,
2.844861699999999
],
[
3.284963336604512,
2.3228198512622376,
5.689723399999999
],
[
0,
0,
0
],
[
4.135709711445023,
1.1196827898230433,
4.216187454421199
],
[
1.583470586923493,
1.1196827898230433,
5.6897234
],
[
4.986456086285531,
3.5259569127014303,
5.689723399999998
],
[
2.4342169617640033,
3.5259569127014307,
4.216187454421199
],
[
2.434216961764002,
3.5259569127014303,
7.163259345578799
],
[
4.135709711445021,
1.1196827898230426,
7.1632593455787985
]
] |
[
[
4.927445004906768,
0,
2.8448617
],
[
1.642481668302256,
4.645639702524475,
2.8448617
],
[
0,
0,
5.689723399999999
]
] |
[
38,
38,
30,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.548136
| 2.3708
| 0.025288
| 225
| 225
|
[
"Sr",
"Zn",
"Mo",
"O"
] |
mp-1188172
|
mp-1188172
|
Ti5CuSb3
|
# generated using pymatgen
data_Ti5CuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18869844
_cell_length_b 8.18869844
_cell_length_c 5.50063200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000356
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CuSb3
_chemical_formula_sum 'Ti10 Cu2 Sb6'
_cell_volume 319.42798581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Ti Ti1 1 0.33333300 0.66666700 0.50000000 1
Ti Ti2 1 0.33333300 0.66666700 0.00000000 1
Ti Ti3 1 0.66666700 0.33333300 0.00000000 1
Ti Ti4 1 0.73096400 0.73096400 0.25000000 1
Ti Ti5 1 0.26903600 0.00000000 0.25000000 1
Ti Ti6 1 0.00000000 0.26903600 0.25000000 1
Ti Ti7 1 0.26903600 0.26903600 0.75000000 1
Ti Ti8 1 0.73096400 0.00000000 0.75000000 1
Ti Ti9 1 0.00000000 0.73096400 0.75000000 1
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1
Sb Sb12 1 0.38288700 0.38288700 0.25000000 1
Sb Sb13 1 0.61711300 0.00000000 0.25000000 1
Sb Sb14 1 0.00000000 0.61711300 0.25000000 1
Sb Sb15 1 0.61711300 0.61711300 0.75000000 1
Sb Sb16 1 0.38288700 0.00000000 0.75000000 1
Sb Sb17 1 0.00000000 0.38288700 0.75000000 1
|
# generated using pymatgen
data_Ti5CuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18869844
_cell_length_b 8.18869844
_cell_length_c 5.50063200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CuSb3
_chemical_formula_sum 'Ti10 Cu2 Sb6'
_cell_volume 319.42799725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Ti Ti1 1 0.33333333 0.66666667 0.50000000 1.0
Ti Ti2 1 0.33333333 0.66666667 0.00000000 1.0
Ti Ti3 1 0.66666667 0.33333333 0.00000000 1.0
Ti Ti4 1 0.73096400 0.73096400 0.25000000 1.0
Ti Ti5 1 0.26903600 0.00000000 0.25000000 1.0
Ti Ti6 1 0.00000000 0.26903600 0.25000000 1.0
Ti Ti7 1 0.26903600 0.26903600 0.75000000 1.0
Ti Ti8 1 0.73096400 0.00000000 0.75000000 1.0
Ti Ti9 1 0.00000000 0.73096400 0.75000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb12 1 0.38288700 0.38288700 0.25000000 1.0
Sb Sb13 1 0.61711300 0.00000000 0.25000000 1.0
Sb Sb14 1 0.00000000 0.61711300 0.25000000 1.0
Sb Sb15 1 0.61711300 0.61711300 0.75000000 1.0
Sb Sb16 1 0.38288700 0.00000000 0.75000000 1.0
Sb Sb17 1 0.00000000 0.38288700 0.75000000 1.0
|
[
[
2.750316000000001,
2.363873539524279,
4.094349366876261
],
[
2.750316000000002,
4.727747079048558,
2.937525231810013e-7
],
[
5.500632000000002,
4.727747079048558,
2.937525231810013e-7
],
[
5.500632000000001,
2.363873539524279,
4.094349366876261
],
[
4.125474000000001,
1.9079012447383619,
7.087171221793087
],
[
4.125474000000002,
5.183719373834475,
2.99282220533186
],
[
4.1254740000000005,
2.597422692878691e-17,
2.2030546735038405
],
[
1.375158000000002,
5.183719373834475,
5.1958768788357
],
[
1.3751580000000008,
1.9079012447383619,
1.1015274552969248
],
[
1.375158,
3.66890809542865e-16,
5.985643766496161
],
[
0,
0,
0
],
[
2.750316,
0,
1.6840828430218762e-16
],
[
4.125474000000002,
4.376331274789339,
5.662022581715894
],
[
4.125474000000001,
2.7152893437834975,
1.5676732585091735
],
[
4.1254740000000005,
4.4208433652757854e-16,
5.053352260403721
],
[
1.3751580000000019,
2.7152893437834984,
6.6210255189128935
],
[
1.3751580000000019,
4.376331274789339,
2.5266764021196115
],
[
1.375158,
1.4761271226022482e-16,
3.1353461795962807
]
] |
[
[
5.500632,
0,
3.3681656860437524e-16
],
[
2.7150756724932934e-15,
7.091620618572836,
-4.094348779371215
],
[
0,
0,
8.188698440000001
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
29,
29,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.552806
| 0
| 0
| 193
| 193
|
[
"Cu",
"Sb",
"Ti"
] |
mp-867241
|
mp-867241
|
Ac2GePd
|
# generated using pymatgen
data_Ac2GePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46425816
_cell_length_b 5.46425816
_cell_length_c 5.46425816
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2GePd
_chemical_formula_sum 'Ac2 Ge1 Pd1'
_cell_volume 115.36621146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.25000000 0.25000000 0.25000000 1
Ac Ac1 1 0.75000000 0.75000000 0.75000000 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ac2GePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72762800
_cell_length_b 7.72762800
_cell_length_c 7.72762800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2GePd
_chemical_formula_sum 'Ac8 Ge4 Pd4'
_cell_volume 461.46484550
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.75000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge9 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge10 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.732186379396415,
3.3461610787098204,
8.19638724
],
[
1.5773954597988051,
1.1153870262366068,
2.7321290800000004
],
[
0,
0,
0
],
[
3.15479091959761,
2.230774052473213,
5.46425816
]
] |
[
[
4.732186379396414,
0,
2.7321290799999995
],
[
1.577395459798806,
4.461548104946427,
2.7321290799999995
],
[
0,
0,
5.46425816
]
] |
[
89,
89,
32,
46
] |
[
1,
1,
1
] | -0.665207
| 0
| 0
| 225
| 225
|
[
"Ac",
"Ge",
"Pd"
] |
mp-865131
|
mp-865131
|
Hf2OsRh
|
# generated using pymatgen
data_Hf2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61919343
_cell_length_b 4.61919343
_cell_length_c 4.61919343
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2OsRh
_chemical_formula_sum 'Hf2 Os1 Rh1'
_cell_volume 69.69208369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Os Os2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53252600
_cell_length_b 6.53252600
_cell_length_c 6.53252600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2OsRh
_chemical_formula_sum 'Hf8 Os4 Rh4'
_cell_volume 278.76833423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Os Os8 1 0.00000000 0.50000000 0.00000000 1.0
Os Os9 1 0.00000000 0.00000000 0.50000000 1.0
Os Os10 1 0.50000000 0.50000000 0.50000000 1.0
Os Os11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.000338855374176,
2.8286667316791116,
6.928790145
],
[
1.333446285124725,
0.9428889105597039,
2.3095967149999996
],
[
2.666892570249451,
1.8857778211194074,
4.619193429999999
],
[
0,
0,
0
]
] |
[
[
4.000338855374176,
0,
2.3095967149999996
],
[
1.3334462851247246,
3.7715556422388157,
2.3095967149999996
],
[
0,
0,
4.61919343
]
] |
[
72,
72,
76,
45
] |
[
1,
1,
1
] | -0.789178
| 0
| 0
| 225
| 225
|
[
"Hf",
"Os",
"Rh"
] |
mp-29628
|
mp-29628
|
Na4SnS4
|
# generated using pymatgen
data_Na4SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92937100
_cell_length_b 7.92937100
_cell_length_c 7.00601600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4SnS4
_chemical_formula_sum 'Na8 Sn2 S8'
_cell_volume 440.50272674
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19820100 0.40638900 0.03088300 1
Na Na1 1 0.59361100 0.19820100 0.96911700 1
Na Na2 1 0.40638900 0.80179900 0.96911700 1
Na Na3 1 0.80179900 0.59361100 0.03088300 1
Na Na4 1 0.69820100 0.09361100 0.46911700 1
Na Na5 1 0.30179900 0.90638900 0.46911700 1
Na Na6 1 0.90638900 0.69820100 0.53088300 1
Na Na7 1 0.09361100 0.30179900 0.53088300 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1
S S10 1 0.26077600 0.59248100 0.68945900 1
S S11 1 0.73922400 0.40751900 0.68945900 1
S S12 1 0.09248100 0.76077600 0.18945900 1
S S13 1 0.23922400 0.09248100 0.81054100 1
S S14 1 0.76077600 0.90751900 0.81054100 1
S S15 1 0.90751900 0.23922400 0.18945900 1
S S16 1 0.59248100 0.73922400 0.31054100 1
S S17 1 0.40751900 0.26077600 0.31054100 1
|
# generated using pymatgen
data_Na4SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92937100
_cell_length_b 7.92937100
_cell_length_c 7.00601600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4SnS4
_chemical_formula_sum 'Na8 Sn2 S8'
_cell_volume 440.50272674
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40638900 0.19820100 0.03088300 1.0
Na Na1 1 0.19820100 0.59361100 0.96911700 1.0
Na Na2 1 0.80179900 0.40638900 0.96911700 1.0
Na Na3 1 0.59361100 0.80179900 0.03088300 1.0
Na Na4 1 0.09361100 0.69820100 0.46911700 1.0
Na Na5 1 0.90638900 0.30179900 0.46911700 1.0
Na Na6 1 0.69820100 0.90638900 0.53088300 1.0
Na Na7 1 0.30179900 0.09361100 0.53088300 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1.0
S S10 1 0.59248100 0.26077600 0.68945900 1.0
S S11 1 0.40751900 0.73922400 0.68945900 1.0
S S12 1 0.76077600 0.09248100 0.18945900 1.0
S S13 1 0.09248100 0.23922400 0.81054100 1.0
S S14 1 0.90751900 0.76077600 0.81054100 1.0
S S15 1 0.23922400 0.90751900 0.18945900 1.0
S S16 1 0.73922400 0.59248100 0.31054100 1.0
S S17 1 0.26077600 0.40751900 0.31054100 1.0
|
[
[
0.2163667921279999,
1.5716092615709998,
3.222409151319
],
[
6.789649207871999,
4.706961848681,
1.5716092615710004
],
[
6.789649207871999,
3.222409151319,
6.357761738429001
],
[
0.2163667921279996,
6.357761738429,
4.706961848681
],
[
3.2866412078719995,
5.536294761571,
0.7422763486810006
],
[
3.286641207872,
2.393076238429,
7.187094651319
],
[
3.7193747921279994,
7.187094651319,
5.536294761571
],
[
3.719374792128,
0.742276348681,
2.393076238429
],
[
0,
0,
0
],
[
3.5030079999999995,
3.9646855,
3.9646855000000003
],
[
4.830360785344,
2.067789651896,
4.698001659451
],
[
4.830360785344,
5.861581348104,
3.2313693405490005
],
[
1.327352785344,
0.7333161594509999,
6.032475151896
],
[
5.678663214656,
1.896895848104,
0.7333161594510004
],
[
5.678663214656,
6.0324751518960005,
7.196054840549
],
[
1.3273527853439995,
7.1960548405489995,
1.8968958481040004
],
[
2.1756552146559995,
4.698001659451,
5.861581348104
],
[
2.175655214656,
3.231369340549,
2.067789651896
]
] |
[
[
7.006016,
0,
4.289947534587571e-16
],
[
-4.855339407200924e-16,
7.929371,
4.855339407200924e-16
],
[
0,
0,
7.929371
]
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.184749
| 2.0781
| 0
| 114
| 114
|
[
"Na",
"S",
"Sn"
] |
mp-1008556
|
mp-1008556
|
AlGaN2
|
# generated using pymatgen
data_AlGaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16418100
_cell_length_b 3.16418100
_cell_length_c 4.46733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaN2
_chemical_formula_sum 'Al1 Ga1 N2'
_cell_volume 44.72710292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.50000000 0.00000000 0.73878100 1
N N3 1 0.00000000 0.50000000 0.26121900 1
|
# generated using pymatgen
data_AlGaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16418100
_cell_length_b 3.16418100
_cell_length_c 4.46733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaN2
_chemical_formula_sum 'Al1 Ga1 N2'
_cell_volume 44.72710292
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.50000000 0.00000000 0.73878100 1.0
N N3 1 0.00000000 0.50000000 0.26121900 1.0
|
[
[
1.5820905,
1.5820905,
2.2336655
],
[
0,
0,
0
],
[
1.5820905,
0,
3.300379263511
],
[
-9.687510333932179e-17,
1.5820905,
1.1669517364889999
]
] |
[
[
3.164181,
0,
1.9375020667864358e-16
],
[
-1.9375020667864358e-16,
3.164181,
1.9375020667864358e-16
],
[
0,
0,
4.467331
]
] |
[
13,
31,
7,
7
] |
[
1,
1,
1
] | -1.105076
| 2.6691
| 0.015531
| 115
| 115
|
[
"Al",
"Ga",
"N"
] |
mp-20868
|
mp-20868
|
Fe2W
|
# generated using pymatgen
data_Fe2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67955208
_cell_length_b 4.67955208
_cell_length_c 7.79476700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000110
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2W
_chemical_formula_sum 'Fe8 W4'
_cell_volume 147.82310977
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.17046600 0.82953400 0.25000000 1
Fe Fe3 1 0.34093100 0.17046600 0.75000000 1
Fe Fe4 1 0.82953400 0.65906900 0.75000000 1
Fe Fe5 1 0.17046600 0.34093100 0.25000000 1
Fe Fe6 1 0.65906900 0.82953400 0.25000000 1
Fe Fe7 1 0.82953400 0.17046600 0.75000000 1
W W8 1 0.33333300 0.66666700 0.93125300 1
W W9 1 0.66666700 0.33333300 0.43125300 1
W W10 1 0.66666700 0.33333300 0.06874700 1
W W11 1 0.33333300 0.66666700 0.56874700 1
|
# generated using pymatgen
data_Fe2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67955208
_cell_length_b 4.67955208
_cell_length_c 7.79476700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2W
_chemical_formula_sum 'Fe8 W4'
_cell_volume 147.82311156
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.17046600 0.82953400 0.25000000 1.0
Fe Fe3 1 0.34093200 0.17046600 0.75000000 1.0
Fe Fe4 1 0.82953400 0.65906800 0.75000000 1.0
Fe Fe5 1 0.17046600 0.34093200 0.25000000 1.0
Fe Fe6 1 0.65906800 0.82953400 0.25000000 1.0
Fe Fe7 1 0.82953400 0.17046600 0.75000000 1.0
W W8 1 0.33333333 0.66666667 0.93125300 1.0
W W9 1 0.66666667 0.33333333 0.43125300 1.0
W W10 1 0.66666667 0.33333333 0.06874700 1.0
W W11 1 0.33333333 0.66666667 0.56874700 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.8973835
],
[
2.3397760010977255,
2.6709462279139493,
5.846075250000001
],
[
1.1432215734643518,
3.3617826676042504,
1.9486917500000012
],
[
-1.1432215734643532,
3.3617826676042504,
1.9486917500000005
],
[
3.4829975745620785,
0.6908283344682967,
5.846075250000001
],
[
1.1965544276333744,
0.6908283344682967,
5.846075250000001
],
[
-2.9012316748819202e-16,
1.3816647741585977,
1.9486917500000003
],
[
2.3397760010977264,
1.3508703340241823,
0.535866846949001
],
[
-3.5750010355392687e-16,
2.7017406680483647,
4.433250346949001
],
[
-3.5750010355392687e-16,
2.7017406680483647,
7.258900153051001
],
[
2.3397760010977264,
1.3508703340241823,
3.3615166530510012
]
] |
[
[
4.679552002195453,
0,
1.3256091946002412e-15
],
[
-2.3397760010977273,
4.052611002072547,
2.865399238107669e-16
],
[
0,
0,
7.794767
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
74,
74,
74,
74
] |
[
1,
1,
1
] | -0.023244
| 0
| 0
| 194
| 194
|
[
"Fe",
"W"
] |
mp-1224691
|
mp-1224691
|
Fe2SbTe3
|
# generated using pymatgen
data_Fe2SbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74308100
_cell_length_b 5.37607000
_cell_length_c 6.28867652
_cell_angle_alpha 89.25927784
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2SbTe3
_chemical_formula_sum 'Fe2 Sb1 Te3'
_cell_volume 126.53687427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50427300 0.50146100 1
Fe Fe1 1 0.00000000 0.99690900 0.99565700 1
Sb Sb2 1 0.50000000 0.28325900 0.14565300 1
Te Te3 1 0.50000000 0.71442300 0.86099200 1
Te Te4 1 0.00000000 0.77804200 0.35487200 1
Te Te5 1 0.00000000 0.22309400 0.64136400 1
|
# generated using pymatgen
data_Fe2SbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37607000
_cell_length_b 3.74308100
_cell_length_c 6.28867652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.74072216
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2SbTe3
_chemical_formula_sum 'Fe2 Sb1 Te3'
_cell_volume 126.53687428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49572700 0.50000000 0.50146100 1.0
Fe Fe1 1 0.00309100 0.00000000 0.99565700 1.0
Sb Sb2 1 0.71674100 0.50000000 0.14565300 1.0
Te Te3 1 0.28557700 0.50000000 0.86099200 1.0
Te Te4 1 0.22195800 0.00000000 0.35487200 1.0
Te Te5 1 0.77690600 0.00000000 0.64136400 1.0
|
[
[
1.8715404999999998,
2.664840344358508,
3.1190729329546567
],
[
3.743081,
0.016616043718442455,
6.261149973018597
],
[
1.8715404999999998,
3.8529277873826953,
0.8661510193399987
],
[
1.8715405,
1.5351536450927012,
5.394652540005394
],
[
-7.306010298432642e-17,
1.1931620290061382,
2.216249107510511
],
[
3.7430809999999997,
4.176352009420892,
3.9793356713349413
]
] |
[
[
3.743081,
0,
2.291976082799637e-16
],
[
-3.291618368534876e-16,
5.3756207435917505,
-0.06950011486375328
],
[
0,
0,
6.28867652
]
] |
[
26,
26,
51,
52,
52,
52
] |
[
1,
1,
1
] | -0.383843
| 0
| 0.016759
| 6
| 6
|
[
"Fe",
"Sb",
"Te"
] |
mp-1219735
|
mp-1219735
|
PrYMg6
|
# generated using pymatgen
data_PrYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06505436
_cell_length_b 9.06505436
_cell_length_c 9.06505424
_cell_angle_alpha 33.39502831
_cell_angle_beta 33.39502831
_cell_angle_gamma 33.39502803
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYMg6
_chemical_formula_sum 'Pr1 Y1 Mg6'
_cell_volume 200.95946253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.62562900 0.62562900 0.62562900 1
Mg Mg3 1 0.12394700 0.12394700 0.12394700 1
Mg Mg4 1 0.87605300 0.87605300 0.87605300 1
Mg Mg5 1 0.37437100 0.37437100 0.37437100 1
Mg Mg6 1 0.25057500 0.25057500 0.25057500 1
Mg Mg7 1 0.74942500 0.74942500 0.74942500 1
|
# generated using pymatgen
data_PrYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20912400
_cell_length_b 5.20912400
_cell_length_c 25.65486250
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrYMg6
_chemical_formula_sum 'Pr3 Y3 Mg18'
_cell_volume 602.87838720
_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
Pr Pr0 1 0.66666667 0.33333333 0.83333333 1.0
Pr Pr1 1 0.33333333 0.66666667 0.16666667 1.0
Pr Pr2 1 1.00000000 1.00000000 0.50000000 1.0
Y Y3 1 0.00000000 0.00000000 0.00000000 1.0
Y Y4 1 0.66666667 0.33333333 0.33333333 1.0
Y Y5 1 0.33333333 0.66666667 0.66666667 1.0
Mg Mg6 1 0.66666667 0.33333333 0.95896233 1.0
Mg Mg7 1 0.33333333 0.66666667 0.79061367 1.0
Mg Mg8 1 0.00000000 0.00000000 0.87605300 1.0
Mg Mg9 1 0.66666667 0.33333333 0.70770433 1.0
Mg Mg10 1 0.33333333 0.66666667 0.91724167 1.0
Mg Mg11 1 0.00000000 0.00000000 0.74942500 1.0
Mg Mg12 1 0.33333333 0.66666667 0.29229567 1.0
Mg Mg13 1 0.00000000 0.00000000 0.12394700 1.0
Mg Mg14 1 0.66666667 0.33333333 0.20938633 1.0
Mg Mg15 1 0.33333333 0.66666667 0.04103767 1.0
Mg Mg16 1 0.00000000 0.00000000 0.25057500 1.0
Mg Mg17 1 0.66666667 0.33333333 0.08275833 1.0
Mg Mg18 1 0.00000000 0.00000000 0.62562900 1.0
Mg Mg19 1 0.66666667 0.33333333 0.45728033 1.0
Mg Mg20 1 0.33333333 0.66666667 0.54271967 1.0
Mg Mg21 1 0.00000000 0.00000000 0.37437100 1.0
Mg Mg22 1 0.66666667 0.33333333 0.58390833 1.0
Mg Mg23 1 0.33333333 0.66666667 0.41609167 1.0
|
[
[
3.6298721727607877,
2.2215325128262786,
6.029207119643167
],
[
0,
0,
0
],
[
4.541906595144318,
2.779710328933984,
2.9887588456426295
],
[
0.8998235323943627,
0.5507045807345576,
6.065313398175704
],
[
6.359920813127212,
3.892360444918,
5.993100841110632
],
[
2.717837750377258,
1.663354696718574,
9.069655393643703
],
[
1.819110439379069,
1.11332101880289,
3.0006875232571733
],
[
5.440633906142507,
3.329744006849668,
9.05772671602916
]
] |
[
[
4.98948112609499,
0,
1.4966799996431666
],
[
2.2702632194265857,
4.443065025652558,
1.4966799996431666
],
[
0,
0,
9.06505424
]
] |
[
59,
39,
12,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.105136
| 0
| 0.0033
| 166
| 166
|
[
"Mg",
"Pr",
"Y"
] |
mp-1080847
|
mp-1080847
|
Mg3SbN
|
# generated using pymatgen
data_Mg3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37754500
_cell_length_b 4.37754500
_cell_length_c 4.37754500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3SbN
_chemical_formula_sum 'Mg3 Sb1 N1'
_cell_volume 83.88645807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.50000000 1
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mg3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37754500
_cell_length_b 4.37754500
_cell_length_c 4.37754500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3SbN
_chemical_formula_sum 'Mg3 Sb1 N1'
_cell_volume 83.88645807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.340236618093375e-16,
2.1887725,
2.1887725
],
[
2.1887725,
0,
2.1887725
],
[
2.1887725,
2.1887725,
2.68047323618675e-16
],
[
0,
0,
0
],
[
2.1887725,
2.1887725,
2.1887725000000002
]
] |
[
[
4.377545,
0,
2.68047323618675e-16
],
[
-2.68047323618675e-16,
4.377545,
2.68047323618675e-16
],
[
0,
0,
4.377545
]
] |
[
12,
12,
12,
51,
7
] |
[
1,
1,
1
] | -0.724407
| 1.6234
| 0
| 221
| 221
|
[
"Mg",
"N",
"Sb"
] |
mp-1215914
|
mp-1215914
|
YCuSi
|
# generated using pymatgen
data_YCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05151979
_cell_length_b 4.05151979
_cell_length_c 3.97513600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999655
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSi
_chemical_formula_sum 'Y1 Cu1 Si1'
_cell_volume 56.50912301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05151979
_cell_length_b 4.05151979
_cell_length_c 3.97513600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSi
_chemical_formula_sum 'Y1 Cu1 Si1'
_cell_volume 56.50912108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
8.9555816275963e-16,
2.3391461227028056,
-1.4084901245135247e-7
],
[
1.9875680000000004,
1.1695730613514033,
2.025759824575494
],
[
1.987568,
0,
1.2170343946438532e-16
]
] |
[
[
3.975136,
0,
2.4340687892877064e-16
],
[
1.3433372441394446e-15,
3.508719184054208,
-2.025760106273519
],
[
0,
0,
4.05151979
]
] |
[
39,
29,
14
] |
[
1,
1,
1
] | -0.626707
| 0
| 0.030308
| 187
| 187
|
[
"Cu",
"Si",
"Y"
] |
mp-1027692
|
mp-1027692
|
MoSe2
|
# generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32694845
_cell_length_b 3.32694845
_cell_length_c 40.90284600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000887
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe2
_chemical_formula_sum 'Mo4 Se8'
_cell_volume 392.08141984
_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
Mo Mo0 1 0.66666700 0.33333300 0.90556000 1
Mo Mo1 1 0.66666700 0.33333300 0.28331900 1
Mo Mo2 1 0.33333300 0.66666700 0.71668100 1
Mo Mo3 1 0.33333300 0.66666700 0.09444000 1
Se Se4 1 0.33333300 0.66666700 0.94645300 1
Se Se5 1 0.33333300 0.66666700 0.32421200 1
Se Se6 1 0.66666700 0.33333300 0.75757300 1
Se Se7 1 0.66666700 0.33333300 0.13533200 1
Se Se8 1 0.33333300 0.66666700 0.86466800 1
Se Se9 1 0.33333300 0.66666700 0.24242700 1
Se Se10 1 0.66666700 0.33333300 0.67578800 1
Se Se11 1 0.66666700 0.33333300 0.05354700 1
|
# generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32694845
_cell_length_b 3.32694845
_cell_length_c 40.90284600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe2
_chemical_formula_sum 'Mo4 Se8'
_cell_volume 392.08145584
_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
Mo Mo0 1 0.66666667 0.33333333 0.90556000 1.0
Mo Mo1 1 0.66666667 0.33333333 0.28331900 1.0
Mo Mo2 1 0.33333333 0.66666667 0.71668100 1.0
Mo Mo3 1 0.33333333 0.66666667 0.09444000 1.0
Se Se4 1 0.33333333 0.66666667 0.94645300 1.0
Se Se5 1 0.33333333 0.66666667 0.32421200 1.0
Se Se6 1 0.66666667 0.33333333 0.75757300 1.0
Se Se7 1 0.66666667 0.33333333 0.13533200 1.0
Se Se8 1 0.33333333 0.66666667 0.86466800 1.0
Se Se9 1 0.33333333 0.66666667 0.24242700 1.0
Se Se10 1 0.66666667 0.33333333 0.67578800 1.0
Se Se11 1 0.66666667 0.33333333 0.05354700 1.0
|
[
[
-1.6048370032965363e-16,
1.9208146690287076,
3.862864776239994
],
[
-1.6048370032965363e-16,
1.9208146690287076,
29.314292574126
],
[
1.663474001978001,
0.9604073345143538,
11.588553425873995
],
[
1.663474001978001,
0.9604073345143538,
37.03998122376
],
[
1.663474001978001,
0.9604073345143538,
2.190224694762001
],
[
1.663474001978001,
0.9604073345143538,
27.641652492648
],
[
-1.6048370032965363e-16,
1.9208146690287076,
9.915954247241997
],
[
-1.6048370032965363e-16,
1.9208146690287076,
35.367382045128
],
[
1.663474001978001,
0.9604073345143538,
5.535463954872
],
[
1.663474001978001,
0.9604073345143538,
30.986891752757995
],
[
-1.6048370032965363e-16,
1.9208146690287076,
13.261193507351997
],
[
-1.6048370032965363e-16,
1.9208146690287076,
38.712621305237995
]
] |
[
[
3.3269480039560015,
0,
9.424476663432516e-16
],
[
-1.6634740019780014,
2.8812220035430616,
2.0371683851103738e-16
],
[
0,
0,
40.902846
]
] |
[
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.987722
| 1.5906
| 0
| 164
| 164
|
[
"Mo",
"Se"
] |
mp-1213076
|
mp-1213076
|
CsLu(MoO4)2
|
# generated using pymatgen
data_CsLu(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00179394
_cell_length_b 6.00179394
_cell_length_c 8.16538600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999931
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLu(MoO4)2
_chemical_formula_sum 'Cs1 Lu1 Mo2 O8'
_cell_volume 254.72379448
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1
Mo Mo2 1 0.33333300 0.66666700 0.26600100 1
Mo Mo3 1 0.66666700 0.33333300 0.73399900 1
O O4 1 0.16824900 0.83175100 0.33667800 1
O O5 1 0.83175100 0.16824900 0.66332200 1
O O6 1 0.16824900 0.33649800 0.33667800 1
O O7 1 0.83175100 0.66350200 0.66332200 1
O O8 1 0.66350200 0.83175100 0.33667800 1
O O9 1 0.33649800 0.16824900 0.66332200 1
O O10 1 0.33333300 0.66666700 0.05103200 1
O O11 1 0.66666700 0.33333300 0.94896800 1
|
# generated using pymatgen
data_CsLu(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00179394
_cell_length_b 6.00179394
_cell_length_c 8.16538600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLu(MoO4)2
_chemical_formula_sum 'Cs1 Lu1 Mo2 O8'
_cell_volume 254.72379293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo2 1 0.33333333 0.66666667 0.26600100 1.0
Mo Mo3 1 0.66666667 0.33333333 0.73399900 1.0
O O4 1 0.16824900 0.83175100 0.33667800 1.0
O O5 1 0.83175100 0.16824900 0.66332200 1.0
O O6 1 0.16824900 0.33649800 0.33667800 1.0
O O7 1 0.83175100 0.66350200 0.66332200 1.0
O O8 1 0.66350200 0.83175100 0.33667800 1.0
O O9 1 0.33649800 0.16824900 0.66332200 1.0
O O10 1 0.33333333 0.66666667 0.05103200 1.0
O O11 1 0.66666667 0.33333333 0.94896800 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.082693
],
[
3.0008970012973935,
1.732568667416646,
5.993385158614002
],
[
1.4062161064256327e-15,
3.4651373348332926,
2.172000841386001
],
[
3.0008970012973952,
3.448688327904838,
5.4162801722920015
],
[
9.823390362792648e-16,
1.7490176743451,
2.7491058277080005
],
[
4.487100243880932,
0.8745088371725499,
5.416280172292001
],
[
-1.4862032425835368,
4.323197165077389,
2.749105827708002
],
[
1.5146937587138556,
0.8745088371725495,
5.416280172292001
],
[
1.4862032425835403,
4.323197165077389,
2.749105827708002
],
[
3.0008970012973935,
1.732568667416646,
7.7486900216480015
],
[
1.4062161064256327e-15,
3.4651373348332926,
0.4166959783520005
]
] |
[
[
6.001794002594787,
0,
1.7001698688685561e-15
],
[
-3.0008970012973912,
5.197706002249938,
3.6750388688814903e-16
],
[
0,
0,
8.165386
]
] |
[
55,
71,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.587418
| 4.0118
| 0
| 164
| 164
|
[
"Cs",
"Lu",
"Mo",
"O"
] |
mp-30800
|
mp-30800
|
NdZn2
|
# generated using pymatgen
data_NdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78929311
_cell_length_b 5.78929311
_cell_length_c 5.78929311
_cell_angle_alpha 133.09713620
_cell_angle_beta 99.77597102
_cell_angle_gamma 98.45117168
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn2
_chemical_formula_sum 'Nd2 Zn4'
_cell_volume 129.96728351
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21107600 0.46107600 0.75000000 1
Nd Nd1 1 0.78892400 0.53892400 0.25000000 1
Zn Zn2 1 0.22037900 0.16538800 0.05499100 1
Zn Zn3 1 0.77962100 0.83461200 0.94500900 1
Zn Zn4 1 0.61039700 0.16538800 0.44500900 1
Zn Zn5 1 0.38960300 0.83461200 0.55499100 1
|
# generated using pymatgen
data_NdZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60794800
_cell_length_b 7.45989800
_cell_length_c 7.56177200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdZn2
_chemical_formula_sum 'Nd4 Zn8'
_cell_volume 259.93456745
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.75000000 0.46107600 1.0
Nd Nd1 1 0.00000000 0.25000000 0.53892400 1.0
Nd Nd2 1 0.50000000 0.25000000 0.96107600 1.0
Nd Nd3 1 0.50000000 0.75000000 0.03892400 1.0
Zn Zn4 1 0.00000000 0.05499100 0.16538800 1.0
Zn Zn5 1 0.00000000 0.94500900 0.83461200 1.0
Zn Zn6 1 0.50000000 0.94500900 0.66538800 1.0
Zn Zn7 1 0.50000000 0.05499100 0.33461200 1.0
Zn Zn8 1 0.50000000 0.55499100 0.66538800 1.0
Zn Zn9 1 0.50000000 0.44500900 0.33461200 1.0
Zn Zn10 1 0.00000000 0.44500900 0.16538800 1.0
Zn Zn11 1 0.00000000 0.55499100 0.83461200 1.0
|
[
[
2.5515208527688045,
1.5343586311442532,
5.69686063160849
],
[
3.7607933290351925,
3.7762373426905707,
2.9092648096168485
],
[
2.5539642485716523,
4.7243221101113795,
5.691228154156654
],
[
3.7583499332323442,
0.5862738637234429,
2.9148972870686856
],
[
1.2821560272403705,
1.484954156799667,
2.833687277671406
],
[
5.030158154563625,
3.8256418170351556,
5.772438163553933
]
] |
[
[
4.227321147040214,
0,
1.83383224846764
],
[
2.084993034763783,
5.310595973834823,
0.9830000819783009
],
[
0,
0,
5.789293110779399
]
] |
[
60,
60,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.366722
| 0
| 0
| 74
| 74
|
[
"Nd",
"Zn"
] |
mp-21197
|
mp-21197
|
NdIn3
|
# generated using pymatgen
data_NdIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72355300
_cell_length_b 4.72355300
_cell_length_c 4.72355300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn3
_chemical_formula_sum 'Nd1 In3'
_cell_volume 105.39169226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.00000000 0.50000000 1
In In2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NdIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72355300
_cell_length_b 4.72355300
_cell_length_c 4.72355300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIn3
_chemical_formula_sum 'Nd1 In3'
_cell_volume 105.39169226
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.00000000 0.50000000 1.0
In In2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.3617765,
0,
2.3617765
],
[
-1.4461710155132194e-16,
2.3617765,
2.3617765
],
[
2.3617765,
2.3617765,
2.892342031026439e-16
]
] |
[
[
4.723553,
0,
2.892342031026439e-16
],
[
-2.892342031026439e-16,
4.723553,
2.892342031026439e-16
],
[
0,
0,
4.723553
]
] |
[
60,
49,
49,
49
] |
[
1,
1,
1
] | -0.462887
| 0
| 0
| 221
| 221
|
[
"Nd",
"In"
] |
mp-6068
|
mp-6068
|
Sr2TbRuO6
|
# generated using pymatgen
data_Sr2TbRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89708100
_cell_length_b 5.82291100
_cell_length_c 10.07661616
_cell_angle_alpha 55.12409068
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TbRuO6
_chemical_formula_sum 'Sr4 Tb2 Ru2 O12'
_cell_volume 283.86612732
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46166700 0.75974900 0.24939400 1
Sr Sr1 1 0.96166700 0.24025100 0.25060600 1
Sr Sr2 1 0.03833300 0.75974900 0.74939400 1
Sr Sr3 1 0.53833300 0.24025100 0.75060600 1
Tb Tb4 1 0.50000000 0.50000000 0.00000000 1
Tb Tb5 1 0.00000000 0.50000000 0.50000000 1
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1
Ru Ru7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.19778800 0.23101000 0.03974400 1
O O9 1 0.69778800 0.76899000 0.46025600 1
O O10 1 0.80221200 0.76899000 0.96025600 1
O O11 1 0.30221200 0.23101000 0.53974400 1
O O12 1 0.72801700 0.15221200 0.04245100 1
O O13 1 0.22801700 0.84778800 0.45754900 1
O O14 1 0.27198300 0.84778800 0.95754900 1
O O15 1 0.77198300 0.15221200 0.54245100 1
O O16 1 0.52128800 0.31038900 0.26679700 1
O O17 1 0.02128800 0.68961100 0.23320300 1
O O18 1 0.47871200 0.68961100 0.73320300 1
O O19 1 0.97871200 0.31038900 0.76679700 1
|
# generated using pymatgen
data_Sr2TbRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82291100
_cell_length_b 5.89708100
_cell_length_c 10.07661616
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.87590932
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TbRuO6
_chemical_formula_sum 'Sr4 Tb2 Ru2 O12'
_cell_volume 283.86612735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24025100 0.53833300 0.24939400 1.0
Sr Sr1 1 0.75974900 0.03833300 0.25060600 1.0
Sr Sr2 1 0.24025100 0.96166700 0.74939400 1.0
Sr Sr3 1 0.75974900 0.46166700 0.75060600 1.0
Tb Tb4 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb5 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.76899000 0.80221200 0.03974400 1.0
O O9 1 0.23101000 0.30221200 0.46025600 1.0
O O10 1 0.23101000 0.19778800 0.96025600 1.0
O O11 1 0.76899000 0.69778800 0.53974400 1.0
O O12 1 0.84778800 0.27198300 0.04245100 1.0
O O13 1 0.15221200 0.77198300 0.45754900 1.0
O O14 1 0.15221200 0.72801700 0.95754900 1.0
O O15 1 0.84778800 0.22801700 0.54245100 1.0
O O16 1 0.68961100 0.47871200 0.26679700 1.0
O O17 1 0.31038900 0.97871200 0.23320300 1.0
O O18 1 0.31038900 0.52128800 0.73320300 1.0
O O19 1 0.68961100 0.02128800 0.76679700 1.0
|
[
[
0.05323742156519613,
2.722487694027,
6.205656783599067
],
[
2.858138580031482,
5.671028194027,
6.216365564211175
],
[
2.9646134231618753,
0.22605280597299995,
2.093669662228156
],
[
5.769514581628161,
3.1745933059729996,
2.104378442840264
],
[
2.911376001596679,
2.9485405,
0.021515245924377823
],
[
-5.05023188594575e-49,
8.247654571851931e-33,
4.1335023672952875
],
[
0,
0,
0
],
[
2.9113760015966785,
2.9485405,
4.155017613219665
],
[
1.5765333958726144,
1.166371856828,
7.950091576209025
],
[
1.3348426057240634,
4.1149123568279995,
4.471930771601216
],
[
4.246218607320744,
4.7307091431720005,
0.35994365023030533
],
[
4.487909397469293,
1.7821686431719999,
3.838104454838115
],
[
1.1334743731976282,
4.293175218377,
7.924438561237225
],
[
1.77790162839905,
1.3446347183770002,
4.497583786573015
],
[
4.689277629995729,
1.6039057816229998,
0.38559666520210556
],
[
4.044850374794307,
4.552446281623,
3.8124514398663147
],
[
3.3608109377151614,
3.074077560328,
6.086229269884229
],
[
5.373317067074875,
0.12553706032800002,
6.378823569774767
],
[
2.4619410654781966,
2.8230034396720005,
2.223805956555101
],
[
0.44943493611848206,
5.771543939672,
1.9312116566645656
]
] |
[
[
5.822752003193358,
0,
0.04303049184875501
],
[
-3.6109206854813364e-16,
5.897081,
3.6109206854813364e-16
],
[
0,
0,
8.267004734590575
]
] |
[
38,
38,
38,
38,
65,
65,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.84915
| 0.1901
| 0
| 14
| 14
|
[
"O",
"Ru",
"Sr",
"Tb"
] |
mp-977435
|
mp-977435
|
ZrAlRh2
|
# generated using pymatgen
data_ZrAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48967693
_cell_length_b 4.48967693
_cell_length_c 4.48967693
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlRh2
_chemical_formula_sum 'Zr1 Al1 Rh2'
_cell_volume 63.99267637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ZrAlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34936201
_cell_length_b 6.34936201
_cell_length_c 6.34936201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlRh2
_chemical_formula_sum 'Zr4 Al4 Rh8'
_cell_volume 255.97070610
_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
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
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.5921161841099525,
1.8329029314075453,
4.489676929999999
],
[
3.8881742761649285,
2.7493543971113175,
6.734515394999999
],
[
1.296058092054976,
0.9164514657037724,
2.2448384649999986
]
] |
[
[
3.888174276164929,
0,
2.2448384649999995
],
[
1.2960580920549756,
3.66580586281509,
2.2448384649999995
],
[
0,
0,
4.48967693
]
] |
[
40,
13,
45,
45
] |
[
1,
1,
1
] | -0.944934
| 0
| 0
| 225
| 225
|
[
"Zr",
"Al",
"Rh"
] |
mp-1206892
|
mp-1206892
|
Ho2MgPd2
|
# generated using pymatgen
data_Ho2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83195400
_cell_length_b 7.60376000
_cell_length_c 7.60376000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgPd2
_chemical_formula_sum 'Ho4 Mg2 Pd4'
_cell_volume 221.55272105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.17096300 0.67096300 1
Ho Ho1 1 0.50000000 0.82903700 0.32903700 1
Ho Ho2 1 0.50000000 0.32903700 0.17096300 1
Ho Ho3 1 0.50000000 0.67096300 0.82903700 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1
Pd Pd6 1 0.00000000 0.63071800 0.13071800 1
Pd Pd7 1 0.00000000 0.36928200 0.86928200 1
Pd Pd8 1 0.00000000 0.86928200 0.63071800 1
Pd Pd9 1 0.00000000 0.13071800 0.36928200 1
|
# generated using pymatgen
data_Ho2MgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60376000
_cell_length_b 7.60376000
_cell_length_c 3.83195400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgPd2
_chemical_formula_sum 'Ho4 Mg2 Pd4'
_cell_volume 221.55272105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67096300 0.17096300 0.50000000 1.0
Ho Ho1 1 0.32903700 0.82903700 0.50000000 1.0
Ho Ho2 1 0.17096300 0.32903700 0.50000000 1.0
Ho Ho3 1 0.82903700 0.67096300 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.13071800 0.63071800 0.00000000 1.0
Pd Pd7 1 0.86928200 0.36928200 0.00000000 1.0
Pd Pd8 1 0.63071800 0.86928200 0.00000000 1.0
Pd Pd9 1 0.36928200 0.13071800 0.00000000 1.0
|
[
[
1.915977,
1.29996162088,
5.10184162088
],
[
1.9159769999999996,
6.303798379120001,
2.5019183791200006
],
[
1.9159769999999998,
2.50191837912,
1.2999616208800004
],
[
1.9159769999999998,
5.10184162088,
6.303798379120001
],
[
0,
0,
0
],
[
-2.32798008637117e-16,
3.80188,
3.8018800000000006
],
[
-2.936597888231703e-16,
4.79582829968,
0.9939482996800003
],
[
-1.7193622845106368e-16,
2.80793170032,
6.609811700320001
],
[
-4.0473423708818063e-16,
6.60981170032,
4.795828299680001
],
[
-6.086178018605332e-17,
0.9939482996800001,
2.80793170032
]
] |
[
[
3.831954,
0,
2.346395100289948e-16
],
[
-4.65596017274234e-16,
7.60376,
4.65596017274234e-16
],
[
0,
0,
7.60376
]
] |
[
67,
67,
67,
67,
12,
12,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.787554
| 0
| 0.007117
| 127
| 127
|
[
"Ho",
"Mg",
"Pd"
] |
mp-9389
|
mp-9389
|
HoCuGe
|
# generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25891561
_cell_length_b 4.25891561
_cell_length_c 7.16218200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999397
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuGe
_chemical_formula_sum 'Ho2 Cu2 Ge2'
_cell_volume 112.50558456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.75047400 1
Ho Ho1 1 0.00000000 0.00000000 0.25047400 1
Cu Cu2 1 0.66666700 0.33333300 0.53596300 1
Cu Cu3 1 0.33333300 0.66666700 0.03596300 1
Ge Ge4 1 0.33333300 0.66666700 0.47426400 1
Ge Ge5 1 0.66666700 0.33333300 0.97426400 1
|
# generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25891561
_cell_length_b 4.25891561
_cell_length_c 7.16218200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuGe
_chemical_formula_sum 'Ho2 Cu2 Ge2'
_cell_volume 112.50557763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.75047400 1.0
Ho Ho1 1 0.00000000 0.00000000 0.25047400 1.0
Cu Cu2 1 0.66666667 0.33333333 0.53596300 1.0
Cu Cu3 1 0.33333333 0.66666667 0.03596300 1.0
Ge Ge4 1 0.33333333 0.66666667 0.47426400 1.0
Ge Ge5 1 0.66666667 0.33333333 0.97426400 1.0
|
[
[
0,
0,
1.7871506257319993
],
[
0,
0,
5.368241625731999
],
[
-6.613429063981856e-16,
2.458885999185635,
3.323517448734
],
[
2.1294579990860596,
1.2294429995928173,
6.904608448734001
],
[
2.1294579990860596,
1.2294429995928173,
3.7654169159520006
],
[
-6.613429063981856e-16,
2.458885999185635,
0.18432591595200043
]
] |
[
[
4.258915998172119,
0,
1.2064527124729707e-15
],
[
-2.129457999086061,
3.6883289987784527,
2.6078336848125984e-16
],
[
0,
0,
7.162182
]
] |
[
67,
67,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.686106
| 0
| 0
| 186
| 186
|
[
"Ho",
"Cu",
"Ge"
] |
mp-1014168
|
mp-1014168
|
CsPbBr3
|
# generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45961172
_cell_length_b 8.45961172
_cell_length_c 8.45961172
_cell_angle_alpha 120.09771597
_cell_angle_beta 120.09771597
_cell_angle_gamma 89.83083414
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbBr3
_chemical_formula_sum 'Cs2 Pb2 Br6'
_cell_volume 427.45689329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Cs Cs1 1 0.25000000 0.75000000 0.50000000 1
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.00000000 1
Br Br4 1 0.25000000 0.25000000 0.00000000 1
Br Br5 1 0.75000000 0.75000000 0.00000000 1
Br Br6 1 0.71923100 0.21923100 0.93846300 1
Br Br7 1 0.28076900 0.78076900 0.06153700 1
Br Br8 1 0.21923100 0.28076900 0.50000000 1
Br Br9 1 0.78076900 0.71923100 0.50000000 1
|
# generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44711400
_cell_length_b 8.44711400
_cell_length_c 11.98134600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbBr3
_chemical_formula_sum 'Cs4 Pb4 Br12'
_cell_volume 854.91378642
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.25000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.25000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.75000000 1.0
Pb Pb4 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb5 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1.0
Br Br8 1 0.00000000 0.00000000 0.25000000 1.0
Br Br9 1 0.50000000 0.50000000 0.25000000 1.0
Br Br10 1 0.21923150 0.71923150 0.00000000 1.0
Br Br11 1 0.28076850 0.78076850 0.50000000 1.0
Br Br12 1 0.21923150 0.28076850 0.50000000 1.0
Br Br13 1 0.78076850 0.71923150 0.50000000 1.0
Br Br14 1 0.50000000 0.50000000 0.75000000 1.0
Br Br15 1 0.00000000 0.00000000 0.75000000 1.0
Br Br16 1 0.71923150 0.21923150 0.50000000 1.0
Br Br17 1 0.78076850 0.28076850 0.00000000 1.0
Br Br18 1 0.71923150 0.78076850 0.00000000 1.0
Br Br19 1 0.28076850 0.21923150 0.00000000 1.0
|
[
[
4.881741491326936,
1.7259543811667333,
0.012488488791005331
],
[
0.007196040473120454,
5.1778631435002,
0.012488489004963072
],
[
0,
0,
0
],
[
2.4444687659000284,
3.4519087623334666,
-4.217317371102015
],
[
1.2222343829500142,
1.7259543811667333,
2.1211471744489923
],
[
3.666703148850043,
5.1778631435002,
-2.0961701966530235
],
[
3.3667358009720854,
5.39027980109915,
2.1336314210657936
],
[
1.5222017308279712,
1.5135377235677812,
-2.1086544432698244
],
[
-0.14323167844283544,
4.9654395820837225,
-3.9577920946121607
],
[
5.032169210242893,
1.9383779425832108,
-4.47684264759187
]
] |
[
[
7.319014216753844,
0,
-4.217317371315975
],
[
-2.430076684953787,
6.903817524666931,
-4.217317370888058
],
[
0,
0,
8.45961172
]
] |
[
55,
55,
82,
82,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.627911
| 1.8178
| 0.008982
| 140
| 140
|
[
"Cs",
"Pb",
"Br"
] |
mp-569886
|
mp-569886
|
KIn9Ni2
|
# generated using pymatgen
data_KIn9Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84172931
_cell_length_b 8.84172931
_cell_length_c 4.36531700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999486
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIn9Ni2
_chemical_formula_sum 'K1 In9 Ni2'
_cell_volume 295.54313162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.79187000 0.58374000 0.50000000 1
In In2 1 0.58374000 0.79187000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.00000000 1
In In4 1 0.20813000 0.41626000 0.50000000 1
In In5 1 0.79187000 0.20813000 0.50000000 1
In In6 1 0.20813000 0.79187000 0.50000000 1
In In7 1 0.41626000 0.20813000 0.50000000 1
In In8 1 0.50000000 0.00000000 0.00000000 1
In In9 1 0.00000000 0.50000000 0.00000000 1
Ni Ni10 1 0.33333300 0.66666700 0.00000000 1
Ni Ni11 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_KIn9Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84172931
_cell_length_b 8.84172931
_cell_length_c 4.36531700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KIn9Ni2
_chemical_formula_sum 'K1 In9 Ni2'
_cell_volume 295.54311611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.79187000 0.58374000 0.50000000 1.0
In In2 1 0.58374000 0.79187000 0.50000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.20813000 0.41626000 0.50000000 1.0
In In5 1 0.79187000 0.20813000 0.50000000 1.0
In In6 1 0.20813000 0.79187000 0.50000000 1.0
In In7 1 0.41626000 0.20813000 0.50000000 1.0
In In8 1 0.50000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni10 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni11 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.1826585000000005,
1.5936852503647156,
6.081385485095172
],
[
2.1826585000000014,
3.1873705007294304,
-2.859387568089393e-7
],
[
1.4657986512006697e-15,
3.828581296220428,
6.631296639038274
],
[
2.1826585000000023,
6.0634773420761405,
-1.6605215170186247
],
[
2.1826585000000005,
1.5936852503647156,
2.7603435389660724
],
[
2.1826585000000023,
6.0634773420761405,
1.660520429110475
],
[
2.182658500000002,
4.469792091711425,
4.420864254015304
],
[
1.4657986512006697e-15,
3.828581296220428,
2.2104319840382733
],
[
4.365317,
2.0102078708740333e-16,
4.420864655
],
[
4.365317000000002,
5.104775061627238,
-4.5794896962264424e-7
],
[
9.771991008004467e-16,
2.552387530813619,
4.420864426025515
]
] |
[
[
4.365317,
0,
2.6729857456567634e-16
],
[
2.9315973024013394e-15,
7.657162592440856,
-4.420865341923453
],
[
0,
0,
8.84172931
]
] |
[
19,
49,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] |
[
1,
1,
1
] | -0.104647
| 0
| 0.022555
| 191
| 191
|
[
"K",
"In",
"Ni"
] |
mp-865731
|
mp-865731
|
Li2HgPd
|
# generated using pymatgen
data_Li2HgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44737073
_cell_length_b 4.44737073
_cell_length_c 4.44737073
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgPd
_chemical_formula_sum 'Li2 Hg1 Pd1'
_cell_volume 62.20066128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2HgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28953200
_cell_length_b 6.28953200
_cell_length_c 6.28953200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HgPd
_chemical_formula_sum 'Li8 Hg4 Pd4'
_cell_volume 248.80264552
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.851536032227344,
2.723447246372283,
6.671056095000001
],
[
1.283845344075781,
0.9078157487907611,
2.223685365
],
[
2.567690688151563,
1.8156314975815218,
4.44737073
],
[
0,
0,
0
]
] |
[
[
3.8515360322273438,
0,
2.2236853650000006
],
[
1.283845344075781,
3.6312629951630444,
2.223685365
],
[
0,
0,
4.447370729999999
]
] |
[
3,
3,
80,
46
] |
[
1,
1,
1
] | -0.421929
| 0
| 0
| 225
| 225
|
[
"Li",
"Hg",
"Pd"
] |
mp-19421
|
mp-19421
|
FeWO4
|
# generated using pymatgen
data_FeWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82030321
_cell_length_b 5.11534776
_cell_length_c 5.76949405
_cell_angle_alpha 89.99318410
_cell_angle_beta 89.98609221
_cell_angle_gamma 89.13522717
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeWO4
_chemical_formula_sum 'Fe2 W2 O8'
_cell_volume 142.24524806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49998400 0.74998700 0.33400400 1
Fe Fe1 1 0.49997800 0.25001000 0.66596500 1
W W2 1 0.00000700 0.25001500 0.17282200 1
W W3 1 0.99999300 0.75002900 0.82718500 1
O O4 1 0.74444900 0.39312500 0.37350600 1
O O5 1 0.25544900 0.10674200 0.37339500 1
O O6 1 0.25555000 0.60686400 0.62653500 1
O O7 1 0.74454800 0.89320300 0.62657200 1
O O8 1 0.78879400 0.43320500 0.89002100 1
O O9 1 0.21125300 0.06683400 0.88994000 1
O O10 1 0.78879000 0.93319300 0.11004400 1
O O11 1 0.21120600 0.56679200 0.11001300 1
|
# generated using pymatgen
data_FeWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82030321
_cell_length_b 5.76949405
_cell_length_c 5.11534776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.86477283
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeWO4
_chemical_formula_sum 'Fe2 W2 O8'
_cell_volume 142.24525317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.66599600 0.75000000 1.0
Fe Fe1 1 0.50000000 0.33400400 0.25000000 1.0
W W2 1 0.00000000 0.82717800 0.25000000 1.0
W W3 1 0.00000000 0.17282200 0.75000000 1.0
O O4 1 0.74446500 0.62649400 0.10686200 1.0
O O5 1 0.25553500 0.62649400 0.39313800 1.0
O O6 1 0.25553500 0.37350600 0.89313800 1.0
O O7 1 0.74446500 0.37350600 0.60686200 1.0
O O8 1 0.78881000 0.10997900 0.06678200 1.0
O O9 1 0.21119000 0.10997900 0.43321800 1.0
O O10 1 0.78881000 0.89002100 0.56678200 1.0
O O11 1 0.21119000 0.89002100 0.93321800 1.0
|
[
[
2.46797606666035,
3.836007327144747,
1.9280754872801824
],
[
2.4293471464168985,
1.2787424206812361,
3.843018247968539
],
[
0.01933578722802535,
1.2787679945066965,
0.997247648337018
],
[
4.878174225932573,
3.8362221472786158,
4.774065400748556
],
[
3.6188204435543154,
2.01074202684017,
2.1560509229828253
],
[
1.2395824595586613,
0.5459602554632075,
2.1546640774093047
],
[
1.2786805031080628,
3.1039668028650755,
3.615458254261716
],
[
3.6579054495414596,
4.568523524577985,
3.6164181281604733
],
[
3.835671101316773,
2.21574181173239,
5.136157418265112
],
[
1.0234633059636271,
0.34184021016683225,
5.134791384425298
],
[
3.8742526677685754,
4.773062980611915,
0.6363890062650438
],
[
1.0618352832770588,
2.8990079360935925,
0.6353113785593135
]
] |
[
[
4.820303067991172,
0,
0.0011700646137014444
],
[
0.07720354821330484,
5.114765092121259,
0.0006085212385886705
],
[
0,
0,
5.76949405
]
] |
[
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.0227
| 2.6113
| 0
| 13
| 13
|
[
"Fe",
"W",
"O"
] |
mp-1214711
|
mp-1214711
|
Ba2EuCoCu2O7
|
# generated using pymatgen
data_Ba2EuCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90179100
_cell_length_b 3.92760500
_cell_length_c 11.98501600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuCoCu2O7
_chemical_formula_sum 'Ba2 Eu1 Co1 Cu2 O7'
_cell_volume 183.66670087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.18524200 1
Ba Ba1 1 0.50000000 0.50000000 0.81475800 1
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.35767300 1
Cu Cu5 1 0.00000000 0.00000000 0.64232700 1
O O6 1 0.50000000 0.00000000 0.37175800 1
O O7 1 0.50000000 0.00000000 0.62824200 1
O O8 1 0.00000000 0.00000000 0.15019300 1
O O9 1 0.00000000 0.00000000 0.84980700 1
O O10 1 0.00000000 0.50000000 0.37205500 1
O O11 1 0.00000000 0.50000000 0.62794500 1
O O12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ba2EuCoCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90179100
_cell_length_b 3.92760500
_cell_length_c 11.98501600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2EuCoCu2O7
_chemical_formula_sum 'Ba2 Eu1 Co1 Cu2 O7'
_cell_volume 183.66670087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.18524200 1.0
Ba Ba1 1 0.50000000 0.50000000 0.81475800 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.35767300 1.0
Cu Cu5 1 0.00000000 0.00000000 0.64232700 1.0
O O6 1 0.50000000 0.00000000 0.37175800 1.0
O O7 1 0.50000000 0.00000000 0.62824200 1.0
O O8 1 0.00000000 0.00000000 0.15019300 1.0
O O9 1 0.00000000 0.00000000 0.84980700 1.0
O O10 1 0.00000000 0.50000000 0.37205500 1.0
O O11 1 0.00000000 0.50000000 0.62794500 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.9508954999999997,
1.9638025,
2.220128333872
],
[
1.9508954999999997,
1.9638025,
9.764887666128
],
[
1.9508954999999997,
1.9638025,
5.992508
],
[
0,
0,
0
],
[
0,
0,
4.286716627768
],
[
0,
0,
7.6982993722319994
],
[
1.9508955,
0,
4.455525578127999
],
[
1.9508955,
0,
7.529490421872
],
[
0,
0,
1.800065508088
],
[
0,
0,
10.184950491912
],
[
-1.202482222891285e-16,
1.9638025,
4.459085127880001
],
[
-1.202482222891285e-16,
1.9638025,
7.52593087212
],
[
-1.202482222891285e-16,
1.9638025,
1.202482222891285e-16
]
] |
[
[
3.901791,
0,
2.3891579295459753e-16
],
[
-2.40496444578257e-16,
3.927605,
2.40496444578257e-16
],
[
0,
0,
11.985016
]
] |
[
56,
56,
63,
27,
29,
29,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.080591
| 0
| 0.036157
| 47
| 47
|
[
"Ba",
"Co",
"Cu",
"Eu",
"O"
] |
mp-1078429
|
mp-1078429
|
EuGa3Pd
|
# generated using pymatgen
data_EuGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14688733
_cell_length_b 6.14688733
_cell_length_c 5.93199700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.90558465
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGa3Pd
_chemical_formula_sum 'Eu2 Ga6 Pd2'
_cell_volume 199.87395917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23380600 0.76619400 0.75000000 1
Eu Eu1 1 0.76619400 0.23380600 0.25000000 1
Ga Ga2 1 0.66413800 0.33586200 0.75000000 1
Ga Ga3 1 0.33586200 0.66413800 0.25000000 1
Ga Ga4 1 0.71530400 0.71530400 0.00000000 1
Ga Ga5 1 0.71530400 0.71530400 0.50000000 1
Ga Ga6 1 0.28469600 0.28469600 0.00000000 1
Ga Ga7 1 0.28469600 0.28469600 0.50000000 1
Pd Pd8 1 0.90261800 0.09738200 0.75000000 1
Pd Pd9 1 0.09738200 0.90261800 0.25000000 1
|
# generated using pymatgen
data_EuGa3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43211400
_cell_length_b 10.47687000
_cell_length_c 5.93199700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGa3Pd
_chemical_formula_sum 'Eu4 Ga12 Pd4'
_cell_volume 399.74791805
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.26619400 0.75000000 1.0
Eu Eu1 1 0.50000000 0.73380600 0.25000000 1.0
Eu Eu2 1 0.00000000 0.76619400 0.75000000 1.0
Eu Eu3 1 0.00000000 0.23380600 0.25000000 1.0
Ga Ga4 1 0.50000000 0.83586200 0.75000000 1.0
Ga Ga5 1 0.50000000 0.16413800 0.25000000 1.0
Ga Ga6 1 0.71530400 0.00000000 0.00000000 1.0
Ga Ga7 1 0.71530400 0.00000000 0.50000000 1.0
Ga Ga8 1 0.28469600 0.00000000 0.00000000 1.0
Ga Ga9 1 0.28469600 0.00000000 0.50000000 1.0
Ga Ga10 1 0.00000000 0.33586200 0.75000000 1.0
Ga Ga11 1 0.00000000 0.66413800 0.25000000 1.0
Ga Ga12 1 0.21530400 0.50000000 0.00000000 1.0
Ga Ga13 1 0.21530400 0.50000000 0.50000000 1.0
Ga Ga14 1 0.78469600 0.50000000 0.00000000 1.0
Ga Ga15 1 0.78469600 0.50000000 0.50000000 1.0
Pd Pd16 1 0.50000000 0.59738200 0.75000000 1.0
Pd Pd17 1 0.50000000 0.40261800 0.25000000 1.0
Pd Pd18 1 0.00000000 0.09738200 0.75000000 1.0
Pd Pd19 1 0.00000000 0.90261800 0.25000000 1.0
|
[
[
1.4829992499999998,
4.1998984162130455,
-0.6940656936733217
],
[
4.44899775,
1.2816094215056595,
4.059353542665508
],
[
1.4829992499999998,
1.8410301853918796,
3.1481478926812945
],
[
4.44899775,
3.640477652326825,
0.21713995631089242
],
[
5.931997,
3.9209444823515405,
2.4072038595355076
],
[
2.9659984999999995,
3.9209444823515405,
2.407203859535507
],
[
-9.555694590085256e-17,
1.5605633553671643,
0.9580839894566795
],
[
2.9659985,
1.5605633553671643,
0.9580839894566797
],
[
1.48299925,
0.5338001962527229,
5.277413427370438
],
[
4.44899775,
4.947707641465982,
-1.9121255783782516
]
] |
[
[
5.931997,
0,
3.632300569300851e-16
],
[
-3.3564555139816706e-16,
5.481507837718705,
-2.781599481007815
],
[
0,
0,
6.14688733
]
] |
[
63,
63,
31,
31,
31,
31,
31,
31,
46,
46
] |
[
1,
1,
1
] | -0.655722
| 0
| 0
| 63
| 63
|
[
"Eu",
"Ga",
"Pd"
] |
mp-865548
|
mp-865548
|
TiInCo2
|
# generated using pymatgen
data_TiInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24812218
_cell_length_b 4.24812218
_cell_length_c 4.24812218
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInCo2
_chemical_formula_sum 'Ti1 In1 Co2'
_cell_volume 54.20957454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00775200
_cell_length_b 6.00775200
_cell_length_c 6.00775200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiInCo2
_chemical_formula_sum 'Ti4 In4 Co8'
_cell_volume 216.83829832
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.25000000 1.0
Co Co11 1 0.75000000 0.75000000 0.75000000 1.0
Co Co12 1 0.25000000 0.25000000 0.25000000 1.0
Co Co13 1 0.25000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.452654484173421,
1.7342886176666177,
4.248122179999999
],
[
0,
0,
0
],
[
3.67898172626013,
2.6014329264999274,
6.372183269999999
],
[
1.226327242086711,
0.8671443088333083,
2.124061090000001
]
] |
[
[
3.67898172626013,
0,
2.1240610899999997
],
[
1.2263272420867088,
3.4685772353332376,
2.12406109
],
[
0,
0,
4.248122179999999
]
] |
[
22,
49,
27,
27
] |
[
1,
1,
1
] | -0.23918
| 0
| 0
| 225
| 225
|
[
"Ti",
"In",
"Co"
] |
mp-2951
|
mp-2951
|
CdGeO3
|
# generated using pymatgen
data_CdGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16397119
_cell_length_b 7.16397119
_cell_length_c 5.48468821
_cell_angle_alpha 80.62062279
_cell_angle_beta 80.62062279
_cell_angle_gamma 87.16736835
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeO3
_chemical_formula_sum 'Cd4 Ge4 O12'
_cell_volume 273.93608249
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.71238500 0.28761500 0.75000000 1
Cd Cd1 1 0.28761500 0.71238500 0.25000000 1
Cd Cd2 1 0.09762800 0.90237200 0.75000000 1
Cd Cd3 1 0.90237200 0.09762800 0.25000000 1
Ge Ge4 1 0.20670200 0.38328600 0.77303500 1
Ge Ge5 1 0.61671400 0.79329800 0.72696500 1
Ge Ge6 1 0.79329800 0.61671400 0.22696500 1
Ge Ge7 1 0.38328600 0.20670200 0.27303500 1
O O8 1 0.39311200 0.85608300 0.87018200 1
O O9 1 0.14391700 0.60688800 0.62981800 1
O O10 1 0.60688800 0.14391700 0.12981800 1
O O11 1 0.85608300 0.39311200 0.37018200 1
O O12 1 0.70023300 0.59551600 0.94183700 1
O O13 1 0.40448400 0.29976700 0.55816300 1
O O14 1 0.29976700 0.40448400 0.05816300 1
O O15 1 0.59551600 0.70023300 0.44183700 1
O O16 1 0.21361800 0.02846800 0.34676300 1
O O17 1 0.97153200 0.78638200 0.15323700 1
O O18 1 0.78638200 0.97153200 0.65323700 1
O O19 1 0.02846800 0.21361800 0.84676300 1
|
# generated using pymatgen
data_CdGeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37870600
_cell_length_b 9.87787400
_cell_length_c 5.48468821
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.00190415
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeO3
_chemical_formula_sum 'Cd8 Ge8 O24'
_cell_volume 547.87216460
_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
Cd Cd0 1 0.00000000 0.28761500 0.75000000 1.0
Cd Cd1 1 0.00000000 0.71238500 0.25000000 1.0
Cd Cd2 1 0.00000000 0.90237200 0.75000000 1.0
Cd Cd3 1 0.00000000 0.09762800 0.25000000 1.0
Cd Cd4 1 0.50000000 0.78761500 0.75000000 1.0
Cd Cd5 1 0.50000000 0.21238500 0.25000000 1.0
Cd Cd6 1 0.50000000 0.40237200 0.75000000 1.0
Cd Cd7 1 0.50000000 0.59762800 0.25000000 1.0
Ge Ge8 1 0.20500600 0.58829200 0.77303500 1.0
Ge Ge9 1 0.79499400 0.58829200 0.72696500 1.0
Ge Ge10 1 0.79499400 0.41170800 0.22696500 1.0
Ge Ge11 1 0.20500600 0.41170800 0.27303500 1.0
Ge Ge12 1 0.70500600 0.08829200 0.77303500 1.0
Ge Ge13 1 0.29499400 0.08829200 0.72696500 1.0
Ge Ge14 1 0.29499400 0.91170800 0.22696500 1.0
Ge Ge15 1 0.70500600 0.91170800 0.27303500 1.0
O O16 1 0.87540250 0.73148550 0.87018200 1.0
O O17 1 0.12459750 0.73148550 0.62981800 1.0
O O18 1 0.12459750 0.26851450 0.12981800 1.0
O O19 1 0.87540250 0.26851450 0.37018200 1.0
O O20 1 0.85212550 0.44764150 0.94183700 1.0
O O21 1 0.14787450 0.44764150 0.55816300 1.0
O O22 1 0.14787450 0.55235850 0.05816300 1.0
O O23 1 0.85212550 0.55235850 0.44183700 1.0
O O24 1 0.37895700 0.40742500 0.34676300 1.0
O O25 1 0.62104300 0.40742500 0.15323700 1.0
O O26 1 0.62104300 0.59257500 0.65323700 1.0
O O27 1 0.37895700 0.59257500 0.84676300 1.0
O O28 1 0.37540250 0.23148550 0.87018200 1.0
O O29 1 0.62459750 0.23148550 0.62981800 1.0
O O30 1 0.62459750 0.76851450 0.12981800 1.0
O O31 1 0.37540250 0.76851450 0.37018200 1.0
O O32 1 0.35212550 0.94764150 0.94183700 1.0
O O33 1 0.64787450 0.94764150 0.55816300 1.0
O O34 1 0.64787450 0.05235850 0.05816300 1.0
O O35 1 0.35212550 0.05235850 0.44183700 1.0
O O36 1 0.87895700 0.90742500 0.34676300 1.0
O O37 1 0.12104300 0.90742500 0.15323700 1.0
O O38 1 0.12104300 0.09257500 0.65323700 1.0
O O39 1 0.87895700 0.09257500 0.84676300 1.0
|
[
[
2.1541738768572882,
5.0338877370395645,
2.5361348096847633
],
[
4.382048609404774,
2.0323583757218833,
5.875714185717614
],
[
1.4626584983990676,
0.6898634754966749,
6.722591668027235
],
[
5.073563987862994,
6.376382637264773,
1.6892573273751414
],
[
1.921906682260339,
4.357852905185563,
6.104372809677578
],
[
1.7100021876393896,
1.460607204000017,
3.063080073309409
],
[
4.614315804001723,
2.7083932075758845,
2.3074761857248003
],
[
4.8262202986226725,
5.605638908761431,
5.348768922092967
],
[
0.8643787277205172,
1.016952941810289,
4.514716666955966
],
[
2.4453849454746366,
2.777826141879878,
6.603013838392581
],
[
5.671843758541546,
6.049293170951159,
3.897132328446411
],
[
4.090837540787425,
4.28841997088157,
1.8088351570097954
],
[
0.7697288468096737,
2.858183492674201,
2.342711707725784
],
[
3.178604183328451,
4.9480187142772865,
4.909098895940111
],
[
5.7664936394523885,
4.2080626200872455,
6.069137287676592
],
[
3.357618302933611,
2.1182273984841617,
3.502750099462265
],
[
4.62773958847117,
6.8650842184233545,
6.561465042368329
],
[
4.8224320623972865,
1.5094773621158748,
1.0364461392825766
],
[
1.9084828977908932,
0.20116189433809323,
1.850383953034048
],
[
1.7137904238647756,
5.556768750645573,
7.375402856119801
]
] |
[
[
5.411362779974503,
0,
0.8938442954002805
],
[
1.1248597062875587,
7.066246112761448,
0.3540335100020953
],
[
0,
0,
7.163971190000001
]
] |
[
48,
48,
48,
48,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.864465
| 1.5051
| 0.001223
| 15
| 15
|
[
"Cd",
"Ge",
"O"
] |
mp-1183005
|
mp-1183005
|
Ag2Se
|
# generated using pymatgen
data_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89078400
_cell_length_b 6.67292200
_cell_length_c 11.13631400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Se
_chemical_formula_sum 'Ag8 Se4'
_cell_volume 363.44274085
_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
Ag Ag0 1 0.54635300 0.02826200 0.14824500 1
Ag Ag1 1 0.04635300 0.47173800 0.85175500 1
Ag Ag2 1 0.45364700 0.52826200 0.35175500 1
Ag Ag3 1 0.95364700 0.97173800 0.64824500 1
Ag Ag4 1 0.51706100 0.69320900 0.74926600 1
Ag Ag5 1 0.01706100 0.80679100 0.25073400 1
Ag Ag6 1 0.48293900 0.19320900 0.75073400 1
Ag Ag7 1 0.98293900 0.30679100 0.24926600 1
Se Se8 1 0.44979200 0.94316100 0.58151800 1
Se Se9 1 0.94979200 0.55683900 0.41848200 1
Se Se10 1 0.55020800 0.44316100 0.91848200 1
Se Se11 1 0.05020800 0.05683900 0.08151800 1
|
# generated using pymatgen
data_Ag2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89078400
_cell_length_b 6.67292200
_cell_length_c 11.13631400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Se
_chemical_formula_sum 'Ag8 Se4'
_cell_volume 363.44274085
_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
Ag Ag0 1 0.54635300 0.02826200 0.14824500 1.0
Ag Ag1 1 0.04635300 0.47173800 0.85175500 1.0
Ag Ag2 1 0.45364700 0.52826200 0.35175500 1.0
Ag Ag3 1 0.95364700 0.97173800 0.64824500 1.0
Ag Ag4 1 0.51706100 0.69320900 0.74926600 1.0
Ag Ag5 1 0.01706100 0.80679100 0.25073400 1.0
Ag Ag6 1 0.48293900 0.19320900 0.75073400 1.0
Ag Ag7 1 0.98293900 0.30679100 0.24926600 1.0
Se Se8 1 0.44979200 0.94316100 0.58151800 1.0
Se Se9 1 0.94979200 0.55683900 0.41848200 1.0
Se Se10 1 0.55020800 0.44316100 0.91848200 1.0
Se Se11 1 0.05020800 0.05683900 0.08151800 1.0
|
[
[
2.6720945107519998,
0.18859012156399999,
1.65090286893
],
[
0.2267025107519998,
3.1478708784359997,
9.48541113107
],
[
2.2186894892480002,
3.525051121564,
3.9172541310700004
],
[
4.664081489248,
6.484331878436,
7.2190598689300005
],
[
2.5288336658239996,
4.625729586697999,
8.344061445524
],
[
0.08344166582399967,
5.383653413302,
2.7922525544760006
],
[
2.361950334176,
1.2892685866979998,
8.360409554476
],
[
4.807342334176,
2.0471924133019996,
2.7759044455240005
],
[
2.1998355169279997,
6.293639786442,
6.475967044652001
],
[
4.645227516928,
3.7157432135579995,
4.660346955348001
],
[
2.6909484830720003,
2.9571787864420003,
10.228503955348001
],
[
0.24555648307199998,
0.379282213558,
0.907810044652
]
] |
[
[
4.890784,
0,
2.994741485460544e-16
],
[
-4.085986284129977e-16,
6.672922,
4.085986284129977e-16
],
[
0,
0,
11.136314
]
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.172258
| 1.7115
| 0.052264
| 19
| 19
|
[
"Ag",
"Se"
] |
mp-10930
|
mp-10930
|
TbSF
|
# generated using pymatgen
data_TbSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80721100
_cell_length_b 3.80721100
_cell_length_c 6.87587800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSF
_chemical_formula_sum 'Tb2 S2 F2'
_cell_volume 99.66485872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.77137000 1
Tb Tb1 1 0.50000000 0.00000000 0.22863000 1
S S2 1 0.50000000 0.00000000 0.64391300 1
S S3 1 0.00000000 0.50000000 0.35608700 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80721100
_cell_length_b 3.80721100
_cell_length_c 6.87587800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSF
_chemical_formula_sum 'Tb2 S2 F2'
_cell_volume 99.66485872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.77137000 1.0
Tb Tb1 1 0.50000000 0.00000000 0.22863000 1.0
S S2 1 0.50000000 0.00000000 0.64391300 1.0
S S3 1 0.00000000 0.50000000 0.35608700 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.1656221912071484e-16,
1.9036055,
5.30384601286
],
[
1.9036055,
0,
1.5720319871400001
],
[
1.9036055,
0,
4.427467230614
],
[
-1.1656221912071484e-16,
1.9036055,
2.448410769386
],
[
1.9036054999999998,
1.9036055,
2.331244382414297e-16
],
[
0,
0,
0
]
] |
[
[
3.807211,
0,
2.331244382414297e-16
],
[
-2.331244382414297e-16,
3.807211,
2.331244382414297e-16
],
[
0,
0,
6.875878
]
] |
[
65,
65,
16,
16,
9,
9
] |
[
1,
1,
1
] | -3.321921
| 1.2582
| 0
| 129
| 129
|
[
"Tb",
"S",
"F"
] |
mp-22600
|
mp-22600
|
Sc3P2
|
# generated using pymatgen
data_Sc3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78360100
_cell_length_b 6.92643600
_cell_length_c 14.43527400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3P2
_chemical_formula_sum 'Sc12 P8'
_cell_volume 378.30335167
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.63419600 0.56779700 1
Sc Sc1 1 0.25000000 0.36580400 0.43220300 1
Sc Sc2 1 0.75000000 0.13419600 0.93220300 1
Sc Sc3 1 0.25000000 0.86580400 0.06779700 1
Sc Sc4 1 0.25000000 0.16368100 0.22241500 1
Sc Sc5 1 0.75000000 0.83631900 0.77758500 1
Sc Sc6 1 0.25000000 0.66368100 0.27758500 1
Sc Sc7 1 0.75000000 0.33631900 0.72241500 1
Sc Sc8 1 0.25000000 0.00767300 0.60420600 1
Sc Sc9 1 0.75000000 0.99232700 0.39579400 1
Sc Sc10 1 0.25000000 0.50767300 0.89579400 1
Sc Sc11 1 0.75000000 0.49232700 0.10420600 1
P P12 1 0.25000000 0.25898400 0.04177800 1
P P13 1 0.75000000 0.74101600 0.95822200 1
P P14 1 0.25000000 0.75898400 0.45822200 1
P P15 1 0.75000000 0.24101600 0.54177800 1
P P16 1 0.25000000 0.12811300 0.79534800 1
P P17 1 0.75000000 0.87188700 0.20465200 1
P P18 1 0.25000000 0.62811300 0.70465200 1
P P19 1 0.75000000 0.37188700 0.29534800 1
|
# generated using pymatgen
data_Sc3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78360100
_cell_length_b 6.92643600
_cell_length_c 14.43527400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3P2
_chemical_formula_sum 'Sc12 P8'
_cell_volume 378.30335167
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.13419600 0.06779700 1.0
Sc Sc1 1 0.25000000 0.86580400 0.93220300 1.0
Sc Sc2 1 0.75000000 0.63419600 0.43220300 1.0
Sc Sc3 1 0.25000000 0.36580400 0.56779700 1.0
Sc Sc4 1 0.25000000 0.66368100 0.72241500 1.0
Sc Sc5 1 0.75000000 0.33631900 0.27758500 1.0
Sc Sc6 1 0.25000000 0.16368100 0.77758500 1.0
Sc Sc7 1 0.75000000 0.83631900 0.22241500 1.0
Sc Sc8 1 0.25000000 0.50767300 0.10420600 1.0
Sc Sc9 1 0.75000000 0.49232700 0.89579400 1.0
Sc Sc10 1 0.25000000 0.00767300 0.39579400 1.0
Sc Sc11 1 0.75000000 0.99232700 0.60420600 1.0
P P12 1 0.25000000 0.75898400 0.54177800 1.0
P P13 1 0.75000000 0.24101600 0.45822200 1.0
P P14 1 0.25000000 0.25898400 0.95822200 1.0
P P15 1 0.75000000 0.74101600 0.04177800 1.0
P P16 1 0.25000000 0.62811300 0.29534800 1.0
P P17 1 0.75000000 0.37188700 0.70465200 1.0
P P18 1 0.25000000 0.12811300 0.20465200 1.0
P P19 1 0.75000000 0.87188700 0.79534800 1.0
|
[
[
2.8377007499999993,
4.3927180054559996,
8.196305271378
],
[
0.9459002499999999,
2.5337179945440003,
6.238968728622
],
[
2.8377007499999998,
0.9295000054560001,
13.456605728622
],
[
0.9459002499999997,
5.996935994544,
0.9786682713780004
],
[
0.9459002499999999,
1.133725970916,
3.21062146671
],
[
2.8377007499999993,
5.792710029084,
11.22465253329
],
[
0.9459002499999997,
4.596943970916,
4.007015533290001
],
[
2.8377007499999998,
2.3294920290839998,
10.42825846671
],
[
0.94590025,
0.053146543428,
8.721879162444
],
[
2.8377007499999993,
6.8732894565719995,
5.713394837556
],
[
0.9459002499999998,
3.516364543428,
12.931031837556
],
[
2.8377007499999998,
3.410071456572,
1.5042421624440003
],
[
0.9459002499999999,
1.7938361010239998,
0.6030768771720002
],
[
2.8377007499999993,
5.132599898976,
13.832197122828001
],
[
0.9459002499999997,
5.257054101024,
6.614560122828
],
[
2.8377007499999998,
1.669381898976,
7.8207138771719995
],
[
0.94590025,
0.887366495268,
11.481066305352
],
[
2.8377007499999993,
6.039069504732,
2.9542076946480007
],
[
0.9459002499999998,
4.350584495268,
10.171844694648
],
[
2.8377007499999998,
2.5758515047320003,
4.263429305352
]
] |
[
[
3.783601,
0,
2.316787426950362e-16
],
[
-4.241218838449498e-16,
6.926436,
4.241218838449498e-16
],
[
0,
0,
14.435274
]
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -1.280636
| 0
| 0
| 62
| 62
|
[
"P",
"Sc"
] |
mp-3708
|
mp-3708
|
Tl(FeTe)3
|
# generated using pymatgen
data_Tl(FeTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45290983
_cell_length_b 9.45290983
_cell_length_c 4.25184900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999879
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(FeTe)3
_chemical_formula_sum 'Tl2 Fe6 Te6'
_cell_volume 329.03303227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.66666700 0.33333300 0.25000000 1
Tl Tl1 1 0.33333300 0.66666700 0.75000000 1
Fe Fe2 1 0.16194500 0.14142500 0.25000000 1
Fe Fe3 1 0.02052000 0.16194500 0.75000000 1
Fe Fe4 1 0.14142500 0.97948000 0.75000000 1
Fe Fe5 1 0.85857500 0.02052000 0.25000000 1
Fe Fe6 1 0.97948000 0.83805500 0.25000000 1
Fe Fe7 1 0.83805500 0.85857500 0.75000000 1
Te Te8 1 0.04435900 0.34644500 0.25000000 1
Te Te9 1 0.69791400 0.04435900 0.75000000 1
Te Te10 1 0.34644500 0.30208600 0.75000000 1
Te Te11 1 0.65355500 0.69791400 0.25000000 1
Te Te12 1 0.30208600 0.95564100 0.25000000 1
Te Te13 1 0.95564100 0.65355500 0.75000000 1
|
# generated using pymatgen
data_Tl(FeTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45290983
_cell_length_b 9.45290983
_cell_length_c 4.25184900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl(FeTe)3
_chemical_formula_sum 'Tl2 Fe6 Te6'
_cell_volume 329.03302846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.66666667 0.33333333 0.25000000 1.0
Tl Tl1 1 0.33333333 0.66666667 0.75000000 1.0
Fe Fe2 1 0.16194500 0.14142500 0.25000000 1.0
Fe Fe3 1 0.02052000 0.16194500 0.75000000 1.0
Fe Fe4 1 0.14142500 0.97948000 0.75000000 1.0
Fe Fe5 1 0.85857500 0.02052000 0.25000000 1.0
Fe Fe6 1 0.97948000 0.83805500 0.25000000 1.0
Fe Fe7 1 0.83805500 0.85857500 0.75000000 1.0
Te Te8 1 0.04435900 0.34644500 0.25000000 1.0
Te Te9 1 0.69791400 0.04435900 0.75000000 1.0
Te Te10 1 0.34644500 0.30208600 0.75000000 1.0
Te Te11 1 0.65355500 0.69791400 0.25000000 1.0
Te Te12 1 0.30208600 0.95564100 0.25000000 1.0
Te Te13 1 0.95564100 0.65355500 0.75000000 1.0
|
[
[
3.188886750000001,
2.7288200507597336,
4.7264548573714595
],
[
1.062962250000002,
5.457640101519466,
-1.152570821948451e-7
],
[
3.1888867500000027,
6.860703862918345,
5.297906801610414
],
[
1.062962250000003,
8.01847398995443,
-3.2925904567744615
],
[
1.062962250000003,
7.028690025243113,
3.8640421704992507
],
[
3.1888867500000004,
1.157770127036087,
0.8624125716151262
],
[
3.18888675,
0.16798616232476812,
8.019045198888836
],
[
1.0629622500000004,
1.325756289360855,
-0.571452059496037
],
[
3.188886750000003,
7.823316966384246,
-1.6612025477367254
],
[
1.0629622500000009,
2.473015001561414,
1.8471174343753336
],
[
1.062962250000002,
5.350301964822832,
5.944589847887941
],
[
3.188886750000001,
2.836158187456367,
-1.218135105773564
],
[
3.188886750000002,
5.713445150717784,
2.879337307739042
],
[
1.0629622500000002,
0.3631431858949542,
6.387657289851103
]
] |
[
[
4.251849,
0,
2.603506634153937e-16
],
[
3.134242509402889e-15,
8.1864601522792,
-4.726455087885624
],
[
0,
0,
9.45290983
]
] |
[
81,
81,
26,
26,
26,
26,
26,
26,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.311187
| 0
| 0.030789
| 176
| 176
|
[
"Fe",
"Te",
"Tl"
] |
mp-1205971
|
mp-1205971
|
K2SnF6
|
# generated using pymatgen
data_K2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88753300
_cell_length_b 5.97272648
_cell_length_c 5.97272648
_cell_angle_alpha 120.00000532
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnF6
_chemical_formula_sum 'K2 Sn1 F6'
_cell_volume 150.99604242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67993300 0.66666700 0.33333300 1
K K1 1 0.32006700 0.33333300 0.66666700 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.77398700 0.16190000 0.32379900 1
F F4 1 0.22601300 0.83810000 0.67620100 1
F F5 1 0.77398700 0.16190000 0.83810000 1
F F6 1 0.22601300 0.83810000 0.16190000 1
F F7 1 0.77398700 0.67620100 0.83810000 1
F F8 1 0.22601300 0.32379900 0.16190000 1
|
# generated using pymatgen
data_K2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97272624
_cell_length_b 5.97272624
_cell_length_c 4.88753300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SnF6
_chemical_formula_sum 'K2 Sn1 F6'
_cell_volume 150.99603837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32006700 1.0
K K1 1 0.66666667 0.33333333 0.67993300 1.0
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.83810050 0.67620100 0.22601300 1.0
F F4 1 0.16189950 0.32379900 0.77398700 1.0
F F5 1 0.32379900 0.16189950 0.22601300 1.0
F F6 1 0.67620100 0.83810050 0.77398700 1.0
F F7 1 0.83810050 0.16189950 0.22601300 1.0
F F8 1 0.16189950 0.83810050 0.77398700 1.0
|
[
[
3.323194975289,
1.7241775280825444,
2.9863634000925026
],
[
1.564338024711,
3.4483550561650884,
3.2018500395520296e-7
],
[
0,
0,
0
],
[
3.782887004071,
1.6748608782467993,
-0.000002830849863643076
],
[
1.1046459959289998,
3.4976717060008338,
2.9863665511273703
],
[
3.7828870040709996,
4.33509955885794,
1.5358870168525778
],
[
1.104645995929,
0.8374330253896916,
1.450476703424929
],
[
3.7828870040709996,
4.335099558857941,
-1.5358921845379028
],
[
1.1046459959290003,
0.8374330253896919,
4.522255904815409
]
] |
[
[
4.887533,
0,
2.9927508220885304e-16
],
[
-3.167262736392125e-16,
5.172532584247633,
-2.9863627597224944
],
[
0,
0,
5.97272648
]
] |
[
19,
19,
50,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.024579
| 5.1508
| 0
| 164
| 164
|
[
"F",
"K",
"Sn"
] |
mp-1068977
|
mp-1068977
|
K2PdC2
|
# generated using pymatgen
data_K2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18602081
_cell_length_b 5.18602081
_cell_length_c 5.29606000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001034
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdC2
_chemical_formula_sum 'K2 Pd1 C2'
_cell_volume 123.35364680
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.66666700 0.33333300 0.72165500 1
K K1 1 0.33333300 0.66666700 0.27834500 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
C C3 1 0.00000000 0.00000000 0.61979000 1
C C4 1 0.00000000 0.00000000 0.38021000 1
|
# generated using pymatgen
data_K2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18602081
_cell_length_b 5.18602081
_cell_length_c 5.29606000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PdC2
_chemical_formula_sum 'K2 Pd1 C2'
_cell_volume 123.35365964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72165500 1.0
K K1 1 0.33333333 0.66666667 0.27834500 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
C C3 1 0.00000000 0.00000000 0.61979000 1.0
C C4 1 0.00000000 0.00000000 0.38021000 1.0
|
[
[
9.596064682651949e-17,
2.994150666660796,
1.4741318207000005
],
[
2.5930099997408695,
1.4970753333303979,
3.8219281793000004
],
[
0,
0,
0
],
[
0,
0,
2.0136149726
],
[
0,
0,
3.2824450274
]
] |
[
[
5.186019999481738,
0,
1.4690799015522071e-15
],
[
-2.5930099997408695,
4.491225999991195,
3.175521892639032e-16
],
[
0,
0,
5.29606
]
] |
[
19,
19,
46,
6,
6
] |
[
1,
1,
1
] | 0.006045
| 1.9334
| 0.022448
| 164
| 164
|
[
"C",
"K",
"Pd"
] |
mp-3824
|
mp-3824
|
Ta9(NiS3)2
|
# generated using pymatgen
data_Ta9(NiS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19993540
_cell_length_b 10.19993540
_cell_length_c 3.39652500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta9(NiS3)2
_chemical_formula_sum 'Ta9 Ni2 S6'
_cell_volume 306.02739589
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73683100 0.19735900 0.50000000 1
Ta Ta1 1 0.80264100 0.53947300 0.50000000 1
Ta Ta2 1 0.46052700 0.26316900 0.50000000 1
Ta Ta3 1 0.26316900 0.46052700 0.50000000 1
Ta Ta4 1 0.53947300 0.80264100 0.50000000 1
Ta Ta5 1 0.19735900 0.73683100 0.50000000 1
Ta Ta6 1 0.00000000 0.45426000 0.00000000 1
Ta Ta7 1 0.54574000 0.54574000 0.00000000 1
Ta Ta8 1 0.45426000 0.00000000 0.00000000 1
Ni Ni9 1 0.66666700 0.33333300 0.00000000 1
Ni Ni10 1 0.33333300 0.66666700 0.00000000 1
S S11 1 0.00000000 0.70435200 0.00000000 1
S S12 1 0.29564800 0.29564800 0.00000000 1
S S13 1 0.70435200 0.00000000 0.00000000 1
S S14 1 0.00000000 0.27148900 0.50000000 1
S S15 1 0.72851100 0.72851100 0.50000000 1
S S16 1 0.27148900 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ta9(NiS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19993540
_cell_length_b 10.19993540
_cell_length_c 3.39652500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta9(NiS3)2
_chemical_formula_sum 'Ta9 Ni2 S6'
_cell_volume 306.02738389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73683100 0.19735900 0.50000000 1.0
Ta Ta1 1 0.80264100 0.53947200 0.50000000 1.0
Ta Ta2 1 0.46052800 0.26316900 0.50000000 1.0
Ta Ta3 1 0.26316900 0.46052800 0.50000000 1.0
Ta Ta4 1 0.53947200 0.80264100 0.50000000 1.0
Ta Ta5 1 0.19735900 0.73683100 0.50000000 1.0
Ta Ta6 1 0.00000000 0.45426000 0.00000000 1.0
Ta Ta7 1 0.54574000 0.54574000 0.00000000 1.0
Ta Ta8 1 0.45426000 0.00000000 0.00000000 1.0
Ni Ni9 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni10 1 0.33333333 0.66666667 0.00000000 1.0
S S11 1 0.00000000 0.70435200 0.00000000 1.0
S S12 1 0.29564800 0.29564800 0.00000000 1.0
S S13 1 0.70435200 0.00000000 0.00000000 1.0
S S14 1 0.00000000 0.27148900 0.50000000 1.0
S S15 1 0.72851100 0.72851100 0.50000000 1.0
S S16 1 0.27148900 0.00000000 0.50000000 1.0
|
[
[
1.6982625000000005,
2.3246779708532577,
3.3552022924198264
],
[
1.6982625000000007,
1.7433516852274689,
6.509114156986589
],
[
1.6982625000000018,
4.765382696936642,
5.4356013507671115
],
[
1.6982625000000025,
6.508725548760591,
-1.7447758915843963
],
[
1.6982625000000016,
4.068020822677207,
0.33562349817791726
],
[
1.6982625000000022,
7.090051834386378,
1.40913589404604
],
[
3.381929222018473e-15,
8.833403519613848,
-0.4665456449249708
],
[
3.3965250000000013,
4.012661882819787,
-2.3167115998348815
],
[
3.396525000000002,
4.820741636794062,
2.7832560453019104
],
[
3.3965250000000013,
2.944467839871284,
5.099967500090343
],
[
2.254619481345649e-15,
5.888935679742565,
-3.998193143154699e-7
],
[
3.3819292220184725e-15,
8.833403519613846,
2.08437659913183
],
[
3.3965250000000022,
6.221825435847053,
-3.5921728718506993
],
[
3.396525000000001,
2.611578083766796,
1.5077950732609289
],
[
1.6982625000000033,
8.833403519613848,
-2.330798037918371
],
[
1.698262500000001,
2.3981718881364436,
-1.3845852937251175
],
[
1.6982625000000025,
6.435231631477404,
3.715382132185547
]
] |
[
[
3.396525,
0,
2.0797717347369818e-16
],
[
3.3819292220184725e-15,
8.833403519613848,
-5.099968299728971
],
[
0,
0,
10.1999354
]
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
28,
28,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.922009
| 0
| 0
| 189
| 189
|
[
"Ni",
"S",
"Ta"
] |
mp-1080121
|
mp-1080121
|
KSe3
|
# generated using pymatgen
data_KSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46610241
_cell_length_b 6.46610241
_cell_length_c 8.35440910
_cell_angle_alpha 70.61404621
_cell_angle_beta 70.61404621
_cell_angle_gamma 50.06009741
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSe3
_chemical_formula_sum 'K2 Se6'
_cell_volume 249.19847285
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.96709500 0.82775700 0.75208200 1
K K1 1 0.17224300 0.03290500 0.24791800 1
Se Se2 1 0.70169100 0.57072000 0.47861500 1
Se Se3 1 0.42928000 0.29830900 0.52138500 1
Se Se4 1 0.86247900 0.81372200 0.19115200 1
Se Se5 1 0.18627800 0.13752100 0.80884800 1
Se Se6 1 0.70925400 0.49032000 0.79647900 1
Se Se7 1 0.50968000 0.29074600 0.20352100 1
|
# generated using pymatgen
data_KSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.71769000
_cell_length_b 5.47153200
_cell_length_c 8.35440910
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.48968693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSe3
_chemical_formula_sum 'K4 Se12'
_cell_volume 498.39694638
_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 0.10257400 0.93033100 0.75208200 1.0
K K1 1 0.39742600 0.43033100 0.24791800 1.0
K K2 1 0.60257400 0.43033100 0.75208200 1.0
K K3 1 0.89742600 0.93033100 0.24791800 1.0
Se Se4 1 0.36379450 0.93451450 0.47861500 1.0
Se Se5 1 0.13620550 0.43451450 0.52138500 1.0
Se Se6 1 0.16189950 0.97562150 0.19115200 1.0
Se Se7 1 0.33810050 0.47562150 0.80884800 1.0
Se Se8 1 0.40021300 0.89053300 0.79647900 1.0
Se Se9 1 0.09978700 0.39053300 0.20352100 1.0
Se Se10 1 0.86379450 0.43451450 0.47861500 1.0
Se Se11 1 0.63620550 0.93451450 0.52138500 1.0
Se Se12 1 0.66189950 0.47562150 0.19115200 1.0
Se Se13 1 0.83810050 0.97562150 0.80884800 1.0
Se Se14 1 0.90021300 0.39053300 0.79647900 1.0
Se Se15 1 0.59978700 0.89053300 0.20352100 1.0
|
[
[
-0.38119616308872445,
1.118376370920941,
5.842893059901806
],
[
2.3545698382082985,
4.333182361900927,
0.36522338872263005
],
[
-0.35830600895587233,
3.966494166855131,
2.4369265874748045
],
[
2.3774599923411506,
1.4850645659667376,
3.7711898611496313
],
[
-0.13338774292523933,
1.7652092661289889,
0.9019945940604424
],
[
2.6023782583717843,
3.6863494666928798,
5.306121854563992
],
[
-0.5989521937279623,
4.363569350277676,
4.936162963788963
],
[
2.1368138075690606,
1.0879893825441922,
1.271953484835473
]
] |
[
[
5.471532002594046,
0,
3.3503470767045527e-16
],
[
-2.735766001297023,
5.4515587328218675,
-2.1462926513755645
],
[
0,
0,
8.3544091
]
] |
[
19,
19,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.792377
| 0.0704
| 0.008559
| 5
| 5
|
[
"K",
"Se"
] |
mp-1222516
|
mp-1222516
|
Li8CuN3
|
# generated using pymatgen
data_Li8CuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65909369
_cell_length_b 5.25937006
_cell_length_c 7.37693530
_cell_angle_alpha 98.35495918
_cell_angle_beta 90.00000187
_cell_angle_gamma 69.64325119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8CuN3
_chemical_formula_sum 'Li8 Cu1 N3'
_cell_volume 131.49089291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23260600 0.53476100 0.43706300 1
Li Li1 1 0.88490700 0.23018700 0.78020300 1
Li Li2 1 0.54921700 0.90151700 0.11640100 1
Li Li3 1 0.43403300 0.13190600 0.89627000 1
Li Li4 1 0.11740100 0.76515000 0.21693200 1
Li Li5 1 0.78176100 0.43647900 0.55313100 1
Li Li6 1 0.50160000 0.99680500 0.49614500 1
Li Li7 1 0.16507200 0.66986200 0.83718800 1
Cu Cu8 1 0.83320000 0.33333300 0.16666700 1
N N9 1 0.33333700 0.33333300 0.66666700 1
N N10 1 0.99721900 0.00545900 0.00228400 1
N N11 1 0.66934500 0.66120800 0.33104900 1
|
# generated using pymatgen
data_Li8CuN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86179064
_cell_length_b 3.65909369
_cell_length_c 7.37693530
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.91592049
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8CuN3
_chemical_formula_sum 'Li16 Cu2 N6'
_cell_volume 262.98178602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89928617 0.50000000 0.72960400 1.0
Li Li1 1 0.05157317 0.00000000 0.38646400 1.0
Li Li2 1 0.71590817 0.00000000 0.05026600 1.0
Li Li3 1 0.10071383 0.50000000 0.27039600 1.0
Li Li4 1 0.78409183 0.50000000 0.94973400 1.0
Li Li5 1 0.94842683 0.00000000 0.61353600 1.0
Li Li6 1 0.66826417 0.00000000 0.67052200 1.0
Li Li7 1 0.83173583 0.50000000 0.32947800 1.0
Li Li8 1 0.39928617 0.00000000 0.72960400 1.0
Li Li9 1 0.55157317 0.50000000 0.38646400 1.0
Li Li10 1 0.21590817 0.50000000 0.05026600 1.0
Li Li11 1 0.60071383 0.00000000 0.27039600 1.0
Li Li12 1 0.28409183 0.00000000 0.94973400 1.0
Li Li13 1 0.44842683 0.50000000 0.61353600 1.0
Li Li14 1 0.16826417 0.50000000 0.67052200 1.0
Li Li15 1 0.33173583 0.00000000 0.32947800 1.0
Cu Cu16 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu17 1 0.50000000 0.50000000 0.00000000 1.0
N N18 1 0.00000000 0.50000000 0.50000000 1.0
N N19 1 0.16393717 0.00000000 0.16438300 1.0
N N20 1 0.83606283 0.00000000 0.83561700 1.0
N N21 1 0.50000000 0.00000000 0.50000000 1.0
N N22 1 0.66393717 0.50000000 0.16438300 1.0
N N23 1 0.33606283 0.50000000 0.83561700 1.0
|
[
[
1.8294978901288559,
2.6049890226071097,
2.8155134012679683
],
[
0.0000020201897036172263,
1.1213132748028796,
5.579594851019669
],
[
-0.0000889011512521886,
4.391572849728559,
0.16973044799198012
],
[
1.8294957269340255,
0.6425556127242138,
6.510921288003209
],
[
1.8294596604552673,
3.727286302942492,
1.0155546846068417
],
[
0.000002191042516781981,
2.1262264892139267,
3.7468480988219657
],
[
0.000009973296721431186,
4.855750667456826,
2.898256912772073
],
[
1.829558377066554,
3.263108485214224,
5.663963519820301
],
[
-0.00048760308912581505,
1.6237715057799085,
0.9747535701986949
],
[
1.8295471210695395,
1.6237715057799085,
4.663218701492215
],
[
-0.00018843880384509007,
0.02659250595015757,
0.012677074278193796
],
[
-0.0001860661600226397,
3.2209521293811654,
1.9368224344261848
]
] |
[
[
3.659093689999998,
0,
-1.1942424626444182e-7
],
[
-1.8295460167913753,
4.8713145173397265,
-0.7642142566748622
],
[
0,
0,
7.3769353
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
29,
7,
7,
7
] |
[
1,
1,
1
] | -0.447347
| 0.6396
| 0.001456
| 12
| 12
|
[
"Cu",
"Li",
"N"
] |
mp-1216650
|
mp-1216650
|
UFeCo
|
# generated using pymatgen
data_UFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89465047
_cell_length_b 4.89465047
_cell_length_c 4.89465047
_cell_angle_alpha 120.65368186
_cell_angle_beta 119.83579169
_cell_angle_gamma 89.57809382
_symmetry_Int_Tables_number 1
_chemical_formula_structural UFeCo
_chemical_formula_sum 'U2 Fe2 Co2'
_cell_volume 82.60376927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12353000 0.87353000 0.25000000 1
U U1 1 0.87647000 0.12647000 0.75000000 1
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_UFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84621000
_cell_length_b 4.90679400
_cell_length_c 6.94752000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UFeCo
_chemical_formula_sum 'U4 Fe4 Co4'
_cell_volume 165.20753862
_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 0.00000000 0.75000000 0.87353000 1.0
U U1 1 0.00000000 0.25000000 0.12647000 1.0
U U2 1 0.50000000 0.25000000 0.37353000 1.0
U U3 1 0.50000000 0.75000000 0.62647000 1.0
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
Co Co8 1 0.25000000 0.25000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.75000000 0.75000000 0.25000000 1.0
Co Co11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
4.205730272296325,
1.5088802040459732,
7.302488676437042
],
[
1.4063030074086484,
2.499089100403182,
2.4264528990687797
],
[
2.806016639852486,
2.0039846522245774,
4.864470787752911
],
[
3.5066857326424525,
4.007969304449154,
8.52937934334821
],
[
5.612033279704974,
4.007969304449155,
7.281616340231981
],
[
2.1053475470625207,
2.1489249471024372e-16,
3.646887467431452
]
] |
[
[
4.210695094125042,
0,
2.3991244643152223
],
[
1.4013381855799314,
4.007969304449155,
2.4351666406429175
],
[
0,
0,
4.894650470547682
]
] |
[
92,
92,
26,
26,
27,
27
] |
[
1,
1,
1
] | -0.170181
| 0
| 0.008628
| 74
| 74
|
[
"Co",
"Fe",
"U"
] |
mp-1018102
|
mp-1018102
|
ZrPd2
|
# generated using pymatgen
data_ZrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01492865
_cell_length_b 5.01492865
_cell_length_c 5.01492865
_cell_angle_alpha 139.42919901
_cell_angle_beta 139.42919901
_cell_angle_gamma 58.72101276
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPd2
_chemical_formula_sum 'Zr1 Pd2'
_cell_volume 52.85022860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.66263600 0.66263600 0.00000000 1
Pd Pd2 1 0.33736400 0.33736400 0.00000000 1
|
# generated using pymatgen
data_ZrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47731800
_cell_length_b 3.47731800
_cell_length_c 8.74154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPd2
_chemical_formula_sum 'Zr2 Pd4'
_cell_volume 105.70045717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.83736400 1.0
Pd Pd3 1 0.00000000 0.00000000 0.66263600 1.0
Pd Pd4 1 0.00000000 0.00000000 0.33736400 1.0
Pd Pd5 1 0.50000000 0.50000000 0.16263600 1.0
|
[
[
0,
0,
0
],
[
1.8660088226498697,
2.1410183941961813,
0.033501707321016976
],
[
0.9500301831540249,
1.0900442015519842,
2.5702778887160482
]
] |
[
[
3.261645371864042,
0,
-1.2055745268392273
],
[
-0.4456063660601477,
3.231062595748165,
-1.2055745271237064
],
[
0,
0,
5.014928649999999
]
] |
[
40,
46,
46
] |
[
1,
1,
1
] | -0.754918
| 0
| 0.008632
| 139
| 139
|
[
"Zr",
"Pd"
] |
mp-1281617
|
mp-1281617
|
SrMn2BiO6
|
# generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68941247
_cell_length_b 9.59788268
_cell_length_c 5.55730016
_cell_angle_alpha 89.35656843
_cell_angle_beta 121.04427915
_cell_angle_gamma 74.06699192
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn2BiO6
_chemical_formula_sum 'Sr2 Mn4 Bi2 O12'
_cell_volume 245.67254120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01653100 0.98878100 0.04152300 1
Sr Sr1 1 0.04081400 0.48428300 0.54776800 1
Mn Mn2 1 0.77542600 0.85668200 0.42536800 1
Mn Mn3 1 0.30458800 0.60978800 0.18662000 1
Mn Mn4 1 0.78246200 0.35518000 0.92995800 1
Mn Mn5 1 0.28037400 0.10791800 0.68294700 1
Bi Bi6 1 0.45657500 0.76916400 0.75048400 1
Bi Bi7 1 0.45859200 0.27057000 0.24870500 1
O O8 1 0.48479300 0.95734000 0.03136400 1
O O9 1 0.51562400 0.45784300 0.54174300 1
O O10 1 0.10188500 0.74316400 0.82975500 1
O O11 1 0.08871000 0.24283600 0.32347400 1
O O12 1 0.51024800 0.97005000 0.57421600 1
O O13 1 0.55634600 0.46598700 0.07662600 1
O O14 1 0.08380900 0.73018000 0.31754900 1
O O15 1 0.05928500 0.23228500 0.82679700 1
O O16 1 0.59555400 0.70663400 0.37520500 1
O O17 1 0.55133800 0.20933200 0.85668300 1
O O18 1 0.01466100 0.98293100 0.51882200 1
O O19 1 0.07124100 0.48462000 0.03768100 1
|
# generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53555833
_cell_length_b 5.55730016
_cell_length_c 9.56992651
_cell_angle_alpha 74.76056915
_cell_angle_beta 73.49143461
_cell_angle_gamma 61.71263414
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn2BiO6
_chemical_formula_sum 'Sr2 Mn4 Bi2 O12'
_cell_volume 245.67254137
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00531200 0.02499200 0.01121900 1.0
Sr Sr1 1 0.52509700 0.50695400 0.51571700 1.0
Mn Mn2 1 0.63210800 0.64994200 0.14331800 1.0
Mn Mn3 1 0.91437600 0.88203200 0.39021200 1.0
Mn Mn4 1 0.13764200 0.14749600 0.64482000 1.0
Mn Mn5 1 0.38829200 0.40257300 0.89208200 1.0
Bi Bi6 1 0.22573900 0.29390900 0.23083600 1.0
Bi Bi7 1 0.72916200 0.79011300 0.72943000 1.0
O O8 1 0.44213300 0.54657100 0.04266000 1.0
O O9 1 0.97346700 0.02611900 0.54215700 1.0
O O10 1 0.84504900 0.72787000 0.25683600 1.0
O O11 1 0.33154600 0.23476400 0.75716400 1.0
O O12 1 0.48029800 0.06396800 0.02995000 1.0
O O13 1 0.02233300 0.52028000 0.53401300 1.0
O O14 1 0.81398900 0.23374000 0.26982000 1.0
O O15 1 0.29157000 0.76751200 0.76771500 1.0
O O16 1 0.30218800 0.77965100 0.29336600 1.0
O O17 1 0.76067000 0.30534500 0.79066800 1.0
O O18 1 0.99759200 0.50416100 0.01706900 1.0
O O19 1 0.55586100 0.96644000 0.51538000 1.0
|
[
[
0.08602096150369358,
0.12088429135074343,
0.15222783173205998
],
[
3.9599081168946677,
2.452095672112063,
6.5018745259819735
],
[
4.858710383908597,
3.143717113039563,
3.3152396407922793
],
[
6.893836349255848,
4.266317752427927,
6.4610246101712185
],
[
1.0718031637270182,
0.713426273890414,
6.602843130239527
],
[
2.9923097013746474,
1.9472131810956603,
9.735993807705976
],
[
1.8781468851617324,
1.4216141639967028,
2.9934946486905565
],
[
5.698149022689778,
3.821712951824975,
9.281707511443434
],
[
3.6112562477634937,
2.643719910686102,
1.902124045039105
],
[
5.2269830525193,
0.12633549959147178,
6.757797239305747
],
[
6.169181740952548,
3.5206485733620942,
4.850383507171539
],
[
2.3028497068287863,
1.1355345620464898,
8.110450586391892
],
[
2.697131586098127,
0.30940806454562864,
1.1355585139242876
],
[
1.3223894388390747,
2.5165524609460896,
5.905595733089988
],
[
4.860982592432074,
1.1305815565109925,
4.2039802235086565
],
[
3.323391709901893,
3.71239373492284,
8.926755511658827
],
[
3.4078333991131915,
3.7711091003480437,
4.421704406181099
],
[
4.743683688353084,
1.4769291750357183,
9.209185065455914
],
[
6.461150075763193,
2.438586156037214,
2.4689936647015056
],
[
5.186374591181694,
4.674592450904781,
7.218236695478417
]
] |
[
[
5.307367477457468,
0,
1.5729769450721849
],
[
2.313869456763697,
4.8369194682595715,
1.4607543472342068
],
[
0,
0,
9.569926513393264
]
] |
[
38,
38,
25,
25,
25,
25,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.145749
| 0.0605
| 0.021251
| 1
| 1
|
[
"Bi",
"Mn",
"O",
"Sr"
] |
mp-2204
|
mp-2204
|
Nd3Te4
|
# generated using pymatgen
data_Nd3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26643245
_cell_length_b 8.26643245
_cell_length_c 8.26643245
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Te4
_chemical_formula_sum 'Nd6 Te8'
_cell_volume 434.84298951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.25000000 0.12500000 1
Nd Nd1 1 0.12500000 0.87500000 0.25000000 1
Nd Nd2 1 0.37500000 0.62500000 0.75000000 1
Nd Nd3 1 0.25000000 0.12500000 0.87500000 1
Nd Nd4 1 0.75000000 0.37500000 0.62500000 1
Nd Nd5 1 0.62500000 0.75000000 0.37500000 1
Te Te6 1 0.50000000 0.00000000 0.65002500 1
Te Te7 1 0.15002500 0.50000000 0.00000000 1
Te Te8 1 0.34997500 0.34997500 0.34997500 1
Te Te9 1 0.00000000 0.15002500 0.50000000 1
Te Te10 1 0.84997500 0.84997500 0.84997500 1
Te Te11 1 0.00000000 0.65002500 0.50000000 1
Te Te12 1 0.50000000 0.00000000 0.15002500 1
Te Te13 1 0.65002500 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Nd3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54525400
_cell_length_b 9.54525400
_cell_length_c 9.54525400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Te4
_chemical_formula_sum 'Nd12 Te16'
_cell_volume 869.68597930
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.37500000 0.50000000 0.75000000 1.0
Nd Nd1 1 0.75000000 0.37500000 0.50000000 1.0
Nd Nd2 1 0.25000000 0.12500000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.75000000 0.37500000 1.0
Nd Nd4 1 0.50000000 0.25000000 0.12500000 1.0
Nd Nd5 1 0.12500000 0.50000000 0.25000000 1.0
Nd Nd6 1 0.87500000 0.00000000 0.25000000 1.0
Nd Nd7 1 0.25000000 0.87500000 0.00000000 1.0
Nd Nd8 1 0.75000000 0.62500000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.25000000 0.87500000 1.0
Nd Nd10 1 0.00000000 0.75000000 0.62500000 1.0
Nd Nd11 1 0.62500000 0.00000000 0.75000000 1.0
Te Te12 1 0.57501250 0.92498750 0.07501250 1.0
Te Te13 1 0.82501250 0.32501250 0.17498750 1.0
Te Te14 1 0.17498750 0.17498750 0.17498750 1.0
Te Te15 1 0.17498750 0.82501250 0.32501250 1.0
Te Te16 1 0.42498750 0.42498750 0.42498750 1.0
Te Te17 1 0.92498750 0.07501250 0.57501250 1.0
Te Te18 1 0.32501250 0.17498750 0.82501250 1.0
Te Te19 1 0.07501250 0.57501250 0.92498750 1.0
Te Te20 1 0.07501250 0.42498750 0.57501250 1.0
Te Te21 1 0.32501250 0.82501250 0.67498750 1.0
Te Te22 1 0.67498750 0.67498750 0.67498750 1.0
Te Te23 1 0.67498750 0.32501250 0.82501250 1.0
Te Te24 1 0.92498750 0.92498750 0.92498750 1.0
Te Te25 1 0.42498750 0.57501250 0.07501250 1.0
Te Te26 1 0.82501250 0.67498750 0.32501250 1.0
Te Te27 1 0.57501250 0.07501250 0.42498750 1.0
|
[
[
6.332354646311798,
0.8436892289634964,
3.4443468531740398
],
[
3.4097294249371215,
4.2184461448174835,
3.4443468536321755
],
[
-1.4613126106873384,
5.9058246027444765,
2.0666081127290674
],
[
-1.1102230246251565e-16,
1.6873784579269933,
2.0666081125
],
[
-3.3306690738754696e-16,
5.06213537378098,
-2.0666081125000004
],
[
3.4097294249371215,
2.5310676868904904,
-0.6888693713678244
],
[
1.3637943491341362,
2.362161103251998,
5.097564457015802
],
[
-1.9484168142497842,
3.3747569158539865,
-0.13756721304999325
],
[
1.169244930231296,
6.749513831707973,
-4.546606734620369
],
[
1.3637943491341358,
4.3873527284559755,
0.9643482320158019
],
[
-2.727588698268273,
6.749513831707972,
5.097564457657146
],
[
3.31221116338392,
1.0125958126019887,
2.3420869733770457
],
[
3.3122111633839197,
5.7369180191059845,
-1.7911292516229553
],
[
5.845250442749352,
3.3747569158539865,
1.24017152739498
]
] |
[
[
7.793667256999136,
0,
-2.7554774845550267
],
[
-3.8968336284995684,
6.749513831707973,
-2.755477482722487
],
[
0,
0,
8.26643245
]
] |
[
60,
60,
60,
60,
60,
60,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.667222
| 0
| 0.025683
| 220
| 220
|
[
"Nd",
"Te"
] |
mp-24150
|
mp-24150
|
LiNd2HO3
|
# generated using pymatgen
data_LiNd2HO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84735122
_cell_length_b 6.84735122
_cell_length_c 6.84735122
_cell_angle_alpha 150.34397998
_cell_angle_beta 148.50805223
_cell_angle_gamma 43.80290311
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd2HO3
_chemical_formula_sum 'Li1 Nd2 H1 O3'
_cell_volume 82.74895834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.36404500 0.36404500 0.00000000 1
Nd Nd2 1 0.63595500 0.63595500 0.00000000 1
H H3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.50000000 1
O O5 1 0.82351600 0.82351600 0.00000000 1
O O6 1 0.17648400 0.17648400 0.00000000 1
|
# generated using pymatgen
data_LiNd2HO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50472600
_cell_length_b 3.71637000
_cell_length_c 12.70631200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd2HO3
_chemical_formula_sum 'Li2 Nd4 H2 O6'
_cell_volume 165.49791659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.13595500 1.0
Nd Nd3 1 0.00000000 0.00000000 0.36404500 1.0
Nd Nd4 1 0.00000000 0.00000000 0.63595500 1.0
Nd Nd5 1 0.50000000 0.50000000 0.86404500 1.0
H H6 1 0.50000000 0.00000000 0.00000000 1.0
H H7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.00000000 0.17648400 1.0
O O10 1 0.50000000 0.50000000 0.32351600 1.0
O O11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.50000000 0.50000000 0.67648400 1.0
O O13 1 0.00000000 0.00000000 0.82351600 1.0
|
[
[
0,
0,
0
],
[
1.9848298788158882,
2.268408413195975,
0.6500856231541554
],
[
1.1361926445008372,
1.2985238590496637,
4.291820011739911
],
[
1.4270160256912476,
3.5669322722456385,
-1.4569836932296467
],
[
-0.1334952359671156,
1.7834661361228192,
-0.5042609006766797
],
[
0.5508105390050283,
0.6295064751349996,
2.0806152067791244
],
[
2.570211984311697,
2.9374257971106394,
2.861290428114943
]
] |
[
[
3.388012995250958,
0,
-0.896923783752574
],
[
-0.26699047193423125,
3.5669322722456385,
-1.0085218013533597
],
[
0,
0,
6.847351220000001
]
] |
[
3,
60,
60,
1,
8,
8,
8
] |
[
1,
1,
1
] | -2.822121
| 1.8754
| 0.020565
| 71
| 71
|
[
"Li",
"Nd",
"H",
"O"
] |
mp-567530
|
mp-567530
|
KMnCl3
|
# generated using pymatgen
data_KMnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90359500
_cell_length_b 8.92401800
_cell_length_c 14.61294600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnCl3
_chemical_formula_sum 'K4 Mn4 Cl12'
_cell_volume 509.05296350
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.56346100 0.82441400 1
K K1 1 0.25000000 0.93653900 0.32441400 1
K K2 1 0.25000000 0.43653900 0.17558600 1
K K3 1 0.75000000 0.06346100 0.67558600 1
Mn Mn4 1 0.25000000 0.16524200 0.94390100 1
Mn Mn5 1 0.25000000 0.66524200 0.55609900 1
Mn Mn6 1 0.75000000 0.33475800 0.44390100 1
Mn Mn7 1 0.75000000 0.83475800 0.05609900 1
Cl Cl8 1 0.25000000 0.52043300 0.40243500 1
Cl Cl9 1 0.25000000 0.67444200 0.99612400 1
Cl Cl10 1 0.75000000 0.47956700 0.59756500 1
Cl Cl11 1 0.75000000 0.72284700 0.20692200 1
Cl Cl12 1 0.25000000 0.27715300 0.79307800 1
Cl Cl13 1 0.75000000 0.97956700 0.90243500 1
Cl Cl14 1 0.25000000 0.02043300 0.09756500 1
Cl Cl15 1 0.75000000 0.22284700 0.29307800 1
Cl Cl16 1 0.75000000 0.32555800 0.00387600 1
Cl Cl17 1 0.25000000 0.77715300 0.70692200 1
Cl Cl18 1 0.75000000 0.82555800 0.49612400 1
Cl Cl19 1 0.25000000 0.17444200 0.50387600 1
|
# generated using pymatgen
data_KMnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90359500
_cell_length_b 8.92401800
_cell_length_c 14.61294600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnCl3
_chemical_formula_sum 'K4 Mn4 Cl12'
_cell_volume 509.05296350
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.06346100 0.32441400 1.0
K K1 1 0.25000000 0.43653900 0.82441400 1.0
K K2 1 0.25000000 0.93653900 0.67558600 1.0
K K3 1 0.75000000 0.56346100 0.17558600 1.0
Mn Mn4 1 0.25000000 0.66524200 0.44390100 1.0
Mn Mn5 1 0.25000000 0.16524200 0.05609900 1.0
Mn Mn6 1 0.75000000 0.83475800 0.94390100 1.0
Mn Mn7 1 0.75000000 0.33475800 0.55609900 1.0
Cl Cl8 1 0.25000000 0.02043300 0.90243500 1.0
Cl Cl9 1 0.25000000 0.17444200 0.49612400 1.0
Cl Cl10 1 0.75000000 0.97956700 0.09756500 1.0
Cl Cl11 1 0.75000000 0.22284700 0.70692200 1.0
Cl Cl12 1 0.25000000 0.77715300 0.29307800 1.0
Cl Cl13 1 0.75000000 0.47956700 0.40243500 1.0
Cl Cl14 1 0.25000000 0.52043300 0.59756500 1.0
Cl Cl15 1 0.75000000 0.72284700 0.79307800 1.0
Cl Cl16 1 0.75000000 0.82555800 0.50387600 1.0
Cl Cl17 1 0.25000000 0.27715300 0.20692200 1.0
Cl Cl18 1 0.75000000 0.32555800 0.99612400 1.0
Cl Cl19 1 0.25000000 0.67444200 0.00387600 1.0
|
[
[
2.92769625,
5.028336106298,
12.047117263644001
],
[
0.9758987499999995,
8.357690893702001,
4.7406442636440005
],
[
0.9758987499999998,
3.895681893702,
2.5658287363560004
],
[
2.9276962500000003,
0.5663271062980001,
9.872301736356
],
[
0.9758987499999999,
1.474622582356,
13.793174342346001
],
[
0.9758987499999997,
5.936631582356,
8.126244657654
],
[
2.9276962500000003,
2.987386417644,
6.4867013423460005
],
[
2.92769625,
7.449395417644,
0.8197716576540007
],
[
0.9758987499999997,
4.644353459794001,
5.8807609235100005
],
[
0.9758987499999997,
6.018732547956,
14.556306221304002
],
[
2.92769625,
4.279664540206,
8.732185076490001
],
[
2.92769625,
6.450699639246,
3.023740012212001
],
[
0.9758987499999999,
2.473318360754,
11.589205987788
],
[
2.92769625,
8.741673540206,
13.187233923510002
],
[
0.97589875,
0.182344459794,
1.4257120764900002
],
[
2.9276962500000003,
1.988690639246,
4.282732987788001
],
[
2.9276962500000003,
2.905285452044,
0.05663977869600036
],
[
0.9758987499999996,
6.935327360754,
10.330213012212003
],
[
2.92769625,
7.367294452044001,
7.2498332213040015
],
[
0.9758987499999999,
1.5567235479560002,
7.363112778696
]
] |
[
[
3.903595,
0,
2.3902625609588063e-16
],
[
-5.464385039616683e-16,
8.924018,
5.464385039616683e-16
],
[
0,
0,
14.612946
]
] |
[
19,
19,
19,
19,
25,
25,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.818438
| 0
| 0
| 62
| 62
|
[
"Cl",
"K",
"Mn"
] |
mp-1218184
|
mp-1218184
|
SrLaAlO4
|
# generated using pymatgen
data_SrLaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83693629
_cell_length_b 6.83693629
_cell_length_c 6.83693629
_cell_angle_alpha 147.71488817
_cell_angle_beta 147.71488817
_cell_angle_gamma 46.30642701
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaAlO4
_chemical_formula_sum 'Sr1 La1 Al1 O4'
_cell_volume 90.85598375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64217800 0.64217800 0.00000000 1
La La1 1 0.35809200 0.35809200 0.00000000 1
Al Al2 1 0.00437600 0.00437600 0.00000000 1
O O3 1 0.83940000 0.83940000 0.00000000 1
O O4 1 0.16427700 0.16427700 0.00000000 1
O O5 1 0.99583900 0.49583900 0.50000000 1
O O6 1 0.49583900 0.99583900 0.50000000 1
|
# generated using pymatgen
data_SrLaAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80172200
_cell_length_b 3.80172200
_cell_length_c 12.57253399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaAlO4
_chemical_formula_sum 'Sr2 La2 Al2 O8'
_cell_volume 181.71196723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14217800 1.0
Sr Sr1 1 0.00000000 0.00000000 0.64217800 1.0
La La2 1 0.00000000 0.00000000 0.35809200 1.0
La La3 1 0.50000000 0.50000000 0.85809200 1.0
Al Al4 1 0.00000000 0.00000000 0.00437600 1.0
Al Al5 1 0.50000000 0.50000000 0.50437600 1.0
O O6 1 0.50000000 0.50000000 0.33940000 1.0
O O7 1 0.00000000 0.00000000 0.16427700 1.0
O O8 1 0.50000000 0.00000000 0.49583900 1.0
O O9 1 0.00000000 0.50000000 0.49583900 1.0
O O10 1 0.00000000 0.00000000 0.83940000 1.0
O O11 1 0.50000000 0.50000000 0.66427700 1.0
O O12 1 0.00000000 0.50000000 0.99583900 1.0
O O13 1 0.50000000 0.00000000 0.99583900 1.0
|
[
[
2.1486615959889925,
2.3368817213004247,
0.586577707472765
],
[
1.198139033462514,
1.3030945459730976,
4.1395080092793854
],
[
0.014641646309976098,
0.01592423660170647,
0.05058612604751458
],
[
2.8085461409035513,
3.054571344486383,
2.8664444696626474
],
[
0.5496539604350877,
0.5978029744557893,
1.8990258292293312
],
[
3.4849419333646585,
1.8043550165341713,
5.20335673278494
],
[
1.5060593656235797,
3.6238518860161717,
5.203356732769093
]
] |
[
[
3.6518311863398103,
0,
-1.0569858732206039
],
[
-0.3059339491423467,
3.6389937389640004,
-1.0569858732522974
],
[
0,
0,
6.836936289999999
]
] |
[
38,
57,
13,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.549587
| 3.1501
| 0.016669
| 107
| 107
|
[
"Al",
"La",
"O",
"Sr"
] |
mp-1105401
|
mp-1105401
|
NaYMnWO6
|
# generated using pymatgen
data_NaYMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47628826
_cell_length_b 5.67769200
_cell_length_c 7.99926004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13834227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYMnWO6
_chemical_formula_sum 'Na2 Y2 Mn2 W2 O12'
_cell_volume 248.71769206
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25323100 0.73751600 0.00096600 1
Na Na1 1 0.74676900 0.23751600 0.99903400 1
Y Y2 1 0.26600800 0.83642200 0.50175100 1
Y Y3 1 0.73399200 0.33642200 0.49824900 1
Mn Mn4 1 0.75283900 0.78023200 0.24299200 1
Mn Mn5 1 0.24716100 0.28023200 0.75700800 1
W W6 1 0.76267900 0.76964100 0.75651000 1
W W7 1 0.23732100 0.26964100 0.24349000 1
O O8 1 0.56905600 0.04515600 0.67709700 1
O O9 1 0.43094400 0.54515600 0.32290300 1
O O10 1 0.53038100 0.07872000 0.32104500 1
O O11 1 0.46961900 0.57872000 0.67895500 1
O O12 1 0.93784900 0.43605800 0.22487800 1
O O13 1 0.06215100 0.93605800 0.77512200 1
O O14 1 0.91066900 0.46520800 0.78474600 1
O O15 1 0.08933100 0.96520800 0.21525400 1
O O16 1 0.86634100 0.72546700 0.50693600 1
O O17 1 0.13365900 0.22546700 0.49306400 1
O O18 1 0.67030700 0.80898800 0.97948500 1
O O19 1 0.32969300 0.30898800 0.02051500 1
|
# generated using pymatgen
data_NaYMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47628826
_cell_length_b 5.67769200
_cell_length_c 7.99926004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13834227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYMnWO6
_chemical_formula_sum 'Na2 Y2 Mn2 W2 O12'
_cell_volume 248.71769200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74676900 0.26248400 0.99903400 1.0
Na Na1 1 0.25323100 0.76248400 0.00096600 1.0
Y Y2 1 0.73399200 0.16357800 0.49824900 1.0
Y Y3 1 0.26600800 0.66357800 0.50175100 1.0
Mn Mn4 1 0.24716100 0.21976800 0.75700800 1.0
Mn Mn5 1 0.75283900 0.71976800 0.24299200 1.0
W W6 1 0.23732100 0.23035900 0.24349000 1.0
W W7 1 0.76267900 0.73035900 0.75651000 1.0
O O8 1 0.43094400 0.95484400 0.32290300 1.0
O O9 1 0.56905600 0.45484400 0.67709700 1.0
O O10 1 0.46961900 0.92128000 0.67895500 1.0
O O11 1 0.53038100 0.42128000 0.32104500 1.0
O O12 1 0.06215100 0.56394200 0.77512200 1.0
O O13 1 0.93784900 0.06394200 0.22487800 1.0
O O14 1 0.08933100 0.53479200 0.21525400 1.0
O O15 1 0.91066900 0.03479200 0.78474600 1.0
O O16 1 0.13365900 0.27453300 0.49306400 1.0
O O17 1 0.86634100 0.77453300 0.50693600 1.0
O O18 1 0.32969300 0.19101200 0.02051500 1.0
O O19 1 0.67030700 0.69101200 0.97948500 1.0
|
[
[
1.3867619099847321,
4.187388693072,
0.004378903083433485
],
[
4.089510386790672,
1.3485426930720001,
7.981658497843125
],
[
1.4567322411206316,
4.748946498024,
4.010119396555392
],
[
4.0195400556547725,
1.9101004980240002,
3.9759180043711666
],
[
4.122751359632098,
4.4299169845440005,
1.9338016772622695
],
[
1.3535209371433057,
1.591070984544,
6.052235723664289
],
[
4.176637879032368,
4.369784548572,
6.041435583714507
],
[
1.2996344177430357,
1.5309385485720002,
1.9446018172120518
],
[
3.1163056081138243,
0.256381859952,
5.408750553203303
],
[
2.3599666886615798,
3.0952278599520002,
2.5772868477232547
],
[
2.9045107770360357,
0.44694791424,
2.5611094030073893
],
[
2.5717615197393684,
3.28579391424,
5.42492799791917
],
[
5.135916497258516,
2.4758030181360002,
1.7864567604427317
],
[
0.34035579951688777,
5.314649018136,
6.199580640483827
],
[
4.98707141623216,
2.6413077399360003,
6.265345871847469
],
[
0.48920088054324323,
5.480153739936,
1.7206915290790907
],
[
4.7443192178607,
4.118978182164001,
4.0436575732799165
],
[
0.7319530789147036,
1.2801321821640002,
3.942379827646643
],
[
3.67078365443463,
4.593184695696,
7.826291992749999
],
[
1.8054886423407734,
1.754338695696,
0.1597454081765598
]
] |
[
[
5.476272296775404,
0,
-0.013222639073441922
],
[
-3.4765836671722675e-16,
5.677692,
3.4765836671722675e-16
],
[
0,
0,
7.99926004
]
] |
[
11,
11,
39,
39,
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.679744
| 2.7564
| 0
| 4
| 4
|
[
"Mn",
"Na",
"O",
"W",
"Y"
] |
mp-1205395
|
mp-1205395
|
BaMg(CO3)2
|
# generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.58602670
_cell_length_b 11.58602670
_cell_length_c 11.58602740
_cell_angle_alpha 25.39835076
_cell_angle_beta 25.39835076
_cell_angle_gamma 25.39834749
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg(CO3)2
_chemical_formula_sum 'Ba2 Mg2 C4 O12'
_cell_volume 251.83359431
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.36999500 0.36999500 0.36999500 1
C C5 1 0.86999500 0.86999500 0.86999500 1
C C6 1 0.63000500 0.63000500 0.63000500 1
C C7 1 0.13000500 0.13000500 0.13000500 1
O O8 1 0.25399400 0.66334900 0.19583000 1
O O9 1 0.19583000 0.25399400 0.66334900 1
O O10 1 0.66334900 0.19583000 0.25399400 1
O O11 1 0.69583000 0.16334900 0.75399400 1
O O12 1 0.75399400 0.69583000 0.16334900 1
O O13 1 0.16334900 0.75399400 0.69583000 1
O O14 1 0.74600600 0.33665100 0.80417000 1
O O15 1 0.80417000 0.74600600 0.33665100 1
O O16 1 0.33665100 0.80417000 0.74600600 1
O O17 1 0.30417000 0.83665100 0.24600600 1
O O18 1 0.24600600 0.30417000 0.83665100 1
O O19 1 0.83665100 0.24600600 0.30417000 1
|
# generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09396240
_cell_length_b 5.09396240
_cell_length_c 33.61961954
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg(CO3)2
_chemical_formula_sum 'Ba6 Mg6 C12 O36'
_cell_volume 755.50074355
_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
Ba Ba0 1 0.33333333 0.66666667 0.41666667 1.0
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.75000000 1.0
Ba Ba3 1 0.66666667 0.33333333 0.58333333 1.0
Ba Ba4 1 0.66666667 0.33333333 0.08333333 1.0
Ba Ba5 1 0.33333333 0.66666667 0.91666667 1.0
Mg Mg6 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg7 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg8 1 0.33333333 0.66666667 0.66666667 1.0
Mg Mg9 1 0.66666667 0.33333333 0.83333333 1.0
Mg Mg10 1 0.00000000 1.00000000 0.00000000 1.0
Mg Mg11 1 0.33333333 0.66666667 0.16666667 1.0
C C12 1 0.66666667 0.33333333 0.20332833 1.0
C C13 1 0.00000000 0.00000000 0.36999500 1.0
C C14 1 0.66666667 0.33333333 0.46333833 1.0
C C15 1 0.33333333 0.66666667 0.29667167 1.0
C C16 1 0.33333333 0.66666667 0.53666167 1.0
C C17 1 0.66666667 0.33333333 0.70332833 1.0
C C18 1 0.33333333 0.66666667 0.79667167 1.0
C C19 1 0.00000000 0.00000000 0.63000500 1.0
C C20 1 0.00000000 0.00000000 0.86999500 1.0
C C21 1 0.33333333 0.66666667 0.03666167 1.0
C C22 1 0.00000000 0.00000000 0.13000500 1.0
C C23 1 0.66666667 0.33333333 0.96333833 1.0
O O24 1 0.54960300 0.50856100 0.20439100 1.0
O O25 1 0.49143900 0.04104200 0.20439100 1.0
O O26 1 0.95895800 0.45039700 0.20439100 1.0
O O27 1 0.82477233 0.11706367 0.37105767 1.0
O O28 1 0.88293633 0.70770867 0.37105767 1.0
O O29 1 0.29229133 0.17522767 0.37105767 1.0
O O30 1 0.78373033 0.15810567 0.46227567 1.0
O O31 1 0.84189433 0.62562467 0.46227567 1.0
O O32 1 0.37437533 0.21626967 0.46227567 1.0
O O33 1 0.50856100 0.54960300 0.29560900 1.0
O O34 1 0.45039700 0.95895800 0.29560900 1.0
O O35 1 0.04104200 0.49143900 0.29560900 1.0
O O36 1 0.21626967 0.84189433 0.53772433 1.0
O O37 1 0.15810567 0.37437533 0.53772433 1.0
O O38 1 0.62562467 0.78373033 0.53772433 1.0
O O39 1 0.49143900 0.45039700 0.70439100 1.0
O O40 1 0.54960300 0.04104200 0.70439100 1.0
O O41 1 0.95895800 0.50856100 0.70439100 1.0
O O42 1 0.45039700 0.49143900 0.79560900 1.0
O O43 1 0.50856100 0.95895800 0.79560900 1.0
O O44 1 0.04104200 0.54960300 0.79560900 1.0
O O45 1 0.17522767 0.88293633 0.62894233 1.0
O O46 1 0.11706367 0.29229133 0.62894233 1.0
O O47 1 0.70770867 0.82477233 0.62894233 1.0
O O48 1 0.88293633 0.17522767 0.87105767 1.0
O O49 1 0.82477233 0.70770867 0.87105767 1.0
O O50 1 0.29229133 0.11706367 0.87105767 1.0
O O51 1 0.15810567 0.78373033 0.03772433 1.0
O O52 1 0.21626967 0.37437533 0.03772433 1.0
O O53 1 0.62562467 0.84189433 0.03772433 1.0
O O54 1 0.11706367 0.82477233 0.12894233 1.0
O O55 1 0.17522767 0.29229133 0.12894233 1.0
O O56 1 0.70770867 0.88293633 0.12894233 1.0
O O57 1 0.84189433 0.21626967 0.96227567 1.0
O O58 1 0.78373033 0.62562467 0.96227567 1.0
O O59 1 0.37437533 0.15810567 0.96227567 1.0
|
[
[
1.8319643208701688,
1.0935013021223758,
3.4564156161653843
],
[
5.495892962610506,
3.2805039063671275,
10.369246848496154
],
[
3.6639286417403376,
2.1870026042447517,
6.912831232330769
],
[
0,
0,
0
],
[
2.7112705556014323,
1.6183600571150736,
11.140391952160446
],
[
6.37519919734177,
3.8053626613598257,
6.4671957844912145
],
[
4.616586727879243,
2.75564515137443,
2.685270512501089
],
[
0.9526580861389052,
0.5686425471296781,
7.358466680170324
],
[
3.895461134386784,
1.110971078925083,
11.302058695620705
],
[
1.7240517190013636,
0.8565614399784995,
10.778522722722954
],
[
2.5376600224358854,
2.901491981046303,
11.236925628670217
],
[
2.4528570684103337,
3.043564044223251,
5.443911928670218
],
[
5.236122997423386,
3.297973683169835,
6.1053265550537255
],
[
4.132121451730653,
0.7144893768015521,
5.509044995620705
],
[
3.4323961490938903,
3.2630341295644203,
2.523603769040833
],
[
5.603805564479312,
3.5174437685110047,
3.0471397419385813
],
[
4.790197261044789,
1.4725132274431998,
2.5887368359913197
],
[
4.875000215070342,
1.3304411642662521,
8.38175053599132
],
[
2.0917342860572896,
1.0760315253196688,
7.7203359096078135
],
[
3.195735831750023,
3.659515831687952,
8.316617469040834
]
] |
[
[
4.969352643857761,
0,
1.1198175323307686
],
[
2.358504639622914,
4.374005208489503,
1.1198175323307686
],
[
0,
0,
11.5860274
]
] |
[
56,
56,
12,
12,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.562761
| 4.2465
| 0.003504
| 167
| 167
|
[
"Ba",
"C",
"Mg",
"O"
] |
mp-1105861
|
mp-1105861
|
Tm3Ge3Ru2
|
# generated using pymatgen
data_Tm3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75388305
_cell_length_b 5.75388305
_cell_length_c 13.80600400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.75078678
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ge3Ru2
_chemical_formula_sum 'Tm6 Ge6 Ru4'
_cell_volume 313.17731016
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.92274000 0.07726000 0.38632000 1
Tm Tm1 1 0.07726000 0.92274000 0.61368000 1
Tm Tm2 1 0.92274000 0.07726000 0.11368000 1
Tm Tm3 1 0.07726000 0.92274000 0.88632000 1
Tm Tm4 1 0.64638900 0.35361100 0.25000000 1
Tm Tm5 1 0.35361100 0.64638900 0.75000000 1
Ge Ge6 1 0.61433300 0.38566700 0.45943600 1
Ge Ge7 1 0.38566700 0.61433300 0.54056400 1
Ge Ge8 1 0.61433300 0.38566700 0.04056400 1
Ge Ge9 1 0.38566700 0.61433300 0.95943600 1
Ge Ge10 1 0.33903500 0.66096500 0.25000000 1
Ge Ge11 1 0.66096500 0.33903500 0.75000000 1
Ru Ru12 1 0.78724100 0.21275900 0.91665700 1
Ru Ru13 1 0.21275900 0.78724100 0.08334300 1
Ru Ru14 1 0.78724100 0.21275900 0.58334300 1
Ru Ru15 1 0.21275900 0.78724100 0.41665700 1
|
# generated using pymatgen
data_Tm3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24088600
_cell_length_b 10.69782999
_cell_length_c 13.80600400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ge3Ru2
_chemical_formula_sum 'Tm12 Ge12 Ru8'
_cell_volume 626.35461952
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.07726000 0.88632000 1.0
Tm Tm1 1 0.50000000 0.42274000 0.11368000 1.0
Tm Tm2 1 0.00000000 0.07726000 0.61368000 1.0
Tm Tm3 1 0.50000000 0.42274000 0.38632000 1.0
Tm Tm4 1 0.00000000 0.35361100 0.75000000 1.0
Tm Tm5 1 0.50000000 0.14638900 0.25000000 1.0
Tm Tm6 1 0.50000000 0.57726000 0.88632000 1.0
Tm Tm7 1 0.00000000 0.92274000 0.11368000 1.0
Tm Tm8 1 0.50000000 0.57726000 0.61368000 1.0
Tm Tm9 1 0.00000000 0.92274000 0.38632000 1.0
Tm Tm10 1 0.50000000 0.85361100 0.75000000 1.0
Tm Tm11 1 0.00000000 0.64638900 0.25000000 1.0
Ge Ge12 1 0.00000000 0.38566700 0.95943600 1.0
Ge Ge13 1 0.50000000 0.11433300 0.04056400 1.0
Ge Ge14 1 0.00000000 0.38566700 0.54056400 1.0
Ge Ge15 1 0.50000000 0.11433300 0.45943600 1.0
Ge Ge16 1 0.50000000 0.16096500 0.75000000 1.0
Ge Ge17 1 0.00000000 0.33903500 0.25000000 1.0
Ge Ge18 1 0.50000000 0.88566700 0.95943600 1.0
Ge Ge19 1 0.00000000 0.61433300 0.04056400 1.0
Ge Ge20 1 0.50000000 0.88566700 0.54056400 1.0
Ge Ge21 1 0.00000000 0.61433300 0.45943600 1.0
Ge Ge22 1 0.00000000 0.66096500 0.75000000 1.0
Ge Ge23 1 0.50000000 0.83903500 0.25000000 1.0
Ru Ru24 1 0.00000000 0.21275900 0.41665700 1.0
Ru Ru25 1 0.50000000 0.28724100 0.58334300 1.0
Ru Ru26 1 0.00000000 0.21275900 0.08334300 1.0
Ru Ru27 1 0.50000000 0.28724100 0.91665700 1.0
Ru Ru28 1 0.50000000 0.71275900 0.41665700 1.0
Ru Ru29 1 0.00000000 0.78724100 0.58334300 1.0
Ru Ru30 1 0.50000000 0.71275900 0.08334300 1.0
Ru Ru31 1 0.00000000 0.78724100 0.91665700 1.0
|
[
[
1.7629175258175565e-16,
0.826514345306863,
8.47246853472
],
[
2.120442998524959,
4.522400651501721,
5.3335354652800016
],
[
1.7629175258175565e-16,
0.826514345306863,
12.23653746528
],
[
2.120442998524959,
4.522400651501721,
1.569466534720003
],
[
-2.0580183430076994e-16,
3.7828703618729604,
10.354503000000001
],
[
2.1204429985249598,
1.5660446349356234,
3.451501000000002
],
[
-2.3761541691734964e-16,
4.125800000148352,
7.463028746256001
],
[
2.1204429985249593,
1.223114996660232,
6.342975253744002
],
[
-2.3761541691734964e-16,
4.125800000148352,
13.245977253744
],
[
2.1204429985249593,
1.223114996660232,
0.5600267462560015
],
[
2.120442998524959,
1.7219762049225877,
10.354503000000001
],
[
-7.666656055268552e-16,
3.6269387918859963,
3.451501000000002
],
[
2.9838663973470294e-16,
2.2760596116119953,
1.1506337913719997
],
[
2.120442998524959,
3.0728553851965885,
12.655370208628002
],
[
2.9838663973470294e-16,
2.2760596116119953,
5.752368208628003
],
[
2.120442998524959,
3.0728553851965885,
8.053635791372002
]
] |
[
[
4.240885997049919,
0,
1.2013452288388474e-15
],
[
-2.1204429985249598,
5.348914996808584,
3.523237229925355e-16
],
[
0,
0,
13.806004
]
] |
[
69,
69,
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.785191
| 0
| 0
| 63
| 63
|
[
"Ge",
"Ru",
"Tm"
] |
mp-1210780
|
mp-1210780
|
Li2Pr2Si3
|
# generated using pymatgen
data_Li2Pr2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59091019
_cell_length_b 9.59091019
_cell_length_c 6.86060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.18917094
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Pr2Si3
_chemical_formula_sum 'Li4 Pr4 Si6'
_cell_volume 284.64467392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81050700 0.18949300 0.55963000 1
Li Li1 1 0.18949300 0.81050700 0.44037000 1
Li Li2 1 0.18949300 0.81050700 0.05963000 1
Li Li3 1 0.81050700 0.18949300 0.94037000 1
Pr Pr4 1 0.55260600 0.44739400 0.25000000 1
Pr Pr5 1 0.44739400 0.55260600 0.75000000 1
Pr Pr6 1 0.34207500 0.65792500 0.25000000 1
Pr Pr7 1 0.65792500 0.34207500 0.75000000 1
Si Si8 1 0.94205900 0.05794100 0.07472700 1
Si Si9 1 0.05794100 0.94205900 0.92527300 1
Si Si10 1 0.05794100 0.94205900 0.57472700 1
Si Si11 1 0.94205900 0.05794100 0.42527300 1
Si Si12 1 0.71950600 0.28049400 0.25000000 1
Si Si13 1 0.28049400 0.71950600 0.75000000 1
|
# generated using pymatgen
data_Li2Pr2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44711000
_cell_length_b 18.65919199
_cell_length_c 6.86060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Pr2Si3
_chemical_formula_sum 'Li8 Pr8 Si12'
_cell_volume 569.28934725
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.68949300 0.55963000 1.0
Li Li1 1 0.00000000 0.81050700 0.44037000 1.0
Li Li2 1 0.00000000 0.81050700 0.05963000 1.0
Li Li3 1 0.50000000 0.68949300 0.94037000 1.0
Li Li4 1 0.00000000 0.18949300 0.55963000 1.0
Li Li5 1 0.50000000 0.31050700 0.44037000 1.0
Li Li6 1 0.50000000 0.31050700 0.05963000 1.0
Li Li7 1 0.00000000 0.18949300 0.94037000 1.0
Pr Pr8 1 0.50000000 0.94739400 0.25000000 1.0
Pr Pr9 1 0.00000000 0.55260600 0.75000000 1.0
Pr Pr10 1 0.00000000 0.65792500 0.25000000 1.0
Pr Pr11 1 0.50000000 0.84207500 0.75000000 1.0
Pr Pr12 1 0.00000000 0.44739400 0.25000000 1.0
Pr Pr13 1 0.50000000 0.05260600 0.75000000 1.0
Pr Pr14 1 0.50000000 0.15792500 0.25000000 1.0
Pr Pr15 1 0.00000000 0.34207500 0.75000000 1.0
Si Si16 1 0.50000000 0.55794100 0.07472700 1.0
Si Si17 1 0.00000000 0.94205900 0.92527300 1.0
Si Si18 1 0.00000000 0.94205900 0.57472700 1.0
Si Si19 1 0.50000000 0.55794100 0.42527300 1.0
Si Si20 1 0.50000000 0.78049400 0.25000000 1.0
Si Si21 1 0.00000000 0.71950600 0.75000000 1.0
Si Si22 1 0.00000000 0.05794100 0.07472700 1.0
Si Si23 1 0.50000000 0.44205900 0.92527300 1.0
Si Si24 1 0.50000000 0.44205900 0.57472700 1.0
Si Si25 1 0.00000000 0.05794100 0.42527300 1.0
Si Si26 1 0.00000000 0.28049400 0.25000000 1.0
Si Si27 1 0.50000000 0.21950600 0.75000000 1.0
|
[
[
3.506207828785085,
3.83939981652,
5.120442818072827
],
[
0.8197360912366854,
3.0212041834799996,
3.439450141157009
],
[
0.8197360912366851,
0.40909781652,
3.439450141157009
],
[
3.5062078287850853,
6.45150618348,
5.120442818072827
],
[
2.390542565867551,
1.715151,
0.4393325350833031
],
[
1.935401354154221,
5.145453,
8.120560424146534
],
[
1.4797972664414474,
1.715151,
6.208935987272797
],
[
2.8461466535803237,
5.145453,
2.35095697195704
],
[
4.075294403351789,
0.5126723551079999,
7.508217273960311
],
[
0.2506495166699824,
6.347931644892,
1.0516756852695268
],
[
0.25064951666998203,
3.9429743551080003,
1.0516756852695266
],
[
4.07529440335179,
2.917629644892,
7.508217273960311
],
[
3.112542606119184,
1.715151,
3.4687015806897623
],
[
1.2134013139025872,
5.145453,
5.091191378540075
]
] |
[
[
4.32594392002177,
0,
-1.031017230770164
],
[
1.1032692682862131e-15,
6.860604,
4.200908364408764e-16
],
[
0,
0,
9.59091019
]
] |
[
3,
3,
3,
3,
59,
59,
59,
59,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.57884
| 0
| 0
| 63
| 63
|
[
"Li",
"Pr",
"Si"
] |
mp-4047
|
mp-4047
|
Cs2SiF6
|
# generated using pymatgen
data_Cs2SiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41455169
_cell_length_b 6.41455169
_cell_length_c 6.41455169
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SiF6
_chemical_formula_sum 'Cs2 Si1 F6'
_cell_volume 186.63106316
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.80972300 0.19027700 0.80972300 1
F F4 1 0.19027700 0.19027700 0.80972300 1
F F5 1 0.80972300 0.80972300 0.19027700 1
F F6 1 0.19027700 0.80972300 0.19027700 1
F F7 1 0.19027700 0.80972300 0.80972300 1
F F8 1 0.80972300 0.19027700 0.19027700 1
|
# generated using pymatgen
data_Cs2SiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07154600
_cell_length_b 9.07154600
_cell_length_c 9.07154600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SiF6
_chemical_formula_sum 'Cs8 Si4 F24'
_cell_volume 746.52425179
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Si Si8 1 0.00000000 0.00000000 0.00000000 1.0
Si Si9 1 0.00000000 0.50000000 0.50000000 1.0
Si Si10 1 0.50000000 0.00000000 0.50000000 1.0
Si Si11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.00000000 0.50000000 0.30972300 1.0
F F13 1 0.69027700 0.50000000 0.00000000 1.0
F F14 1 0.80972300 0.00000000 0.00000000 1.0
F F15 1 0.00000000 0.50000000 0.69027700 1.0
F F16 1 0.00000000 0.80972300 0.00000000 1.0
F F17 1 0.00000000 0.19027700 0.00000000 1.0
F F18 1 0.00000000 0.00000000 0.80972300 1.0
F F19 1 0.69027700 0.00000000 0.50000000 1.0
F F20 1 0.80972300 0.50000000 0.50000000 1.0
F F21 1 0.00000000 0.00000000 0.19027700 1.0
F F22 1 0.00000000 0.30972300 0.50000000 1.0
F F23 1 0.00000000 0.69027700 0.50000000 1.0
F F24 1 0.50000000 0.50000000 0.80972300 1.0
F F25 1 0.19027700 0.50000000 0.50000000 1.0
F F26 1 0.30972300 0.00000000 0.50000000 1.0
F F27 1 0.50000000 0.50000000 0.19027700 1.0
F F28 1 0.50000000 0.80972300 0.50000000 1.0
F F29 1 0.50000000 0.19027700 0.50000000 1.0
F F30 1 0.50000000 0.00000000 0.30972300 1.0
F F31 1 0.19027700 0.00000000 0.00000000 1.0
F F32 1 0.30972300 0.50000000 0.00000000 1.0
F F33 1 0.50000000 0.00000000 0.69027700 1.0
F F34 1 0.50000000 0.30972300 0.00000000 1.0
F F35 1 0.50000000 0.69027700 0.00000000 1.0
|
[
[
1.8517215724761342,
1.309364880767292,
3.207275845000001
],
[
5.5551647174284025,
3.9280946423018746,
9.621827535
],
[
0,
0,
0
],
[
4.85048466613632,
0.9965680856710328,
4.427817496918131
],
[
1.4093601025841647,
0.9965680856710323,
6.41455169
],
[
5.99752618732037,
4.240891437398135,
6.4145516900000015
],
[
2.5564016237682172,
4.240891437398134,
8.40128588308187
],
[
4.85048466613632,
0.9965680856710323,
8.40128588308187
],
[
2.5564016237682163,
4.240891437398136,
4.427817496918131
]
] |
[
[
5.5551647174284025,
0,
3.2072758450000007
],
[
1.851721572476134,
5.237459523069165,
3.2072758450000003
],
[
0,
0,
6.414551689999999
]
] |
[
55,
55,
14,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.440186
| 6.8901
| 0
| 225
| 225
|
[
"Cs",
"Si",
"F"
] |
mp-21
|
mp-21
|
Ca
|
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79795614
_cell_length_b 3.79795614
_cell_length_c 3.79795614
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca1
_cell_volume 42.17236382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
|
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38550200
_cell_length_b 4.38550200
_cell_length_c 4.38550200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca2
_cell_volume 84.34472764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
|
[
[
0,
0,
0
]
] |
[
[
3.5807473890186845,
0,
-1.2659853805612988
],
[
-1.7903736945093425,
3.1010182027375333,
-1.2659853797193508
],
[
0,
0,
3.79795614
]
] |
[
20
] |
[
1,
1,
1
] | 0.023542
| 0
| 0.023542
| 229
| 229
|
[
"Ca"
] |
mp-672374
|
mp-672374
|
UNi2Sn
|
# generated using pymatgen
data_UNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56458075
_cell_length_b 4.56458075
_cell_length_c 4.56458075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNi2Sn
_chemical_formula_sum 'U1 Ni2 Sn1'
_cell_volume 67.24928709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_UNi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45529200
_cell_length_b 6.45529200
_cell_length_c 6.45529200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNi2Sn
_chemical_formula_sum 'U4 Ni8 Sn4'
_cell_volume 268.99714874
_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 0.00000000 0.50000000 0.00000000 1.0
U U1 1 0.00000000 0.00000000 0.50000000 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
U U3 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni7 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.635361924750284,
1.863482287871758,
4.564580749999999
],
[
3.9530428871254255,
2.795223431807637,
6.846871125
],
[
1.317680962375142,
0.9317411439358795,
2.2822903750000005
],
[
0,
0,
0
]
] |
[
[
3.9530428871254264,
0,
2.2822903749999996
],
[
1.3176809623751413,
3.726964575743516,
2.2822903749999996
],
[
0,
0,
4.56458075
]
] |
[
92,
28,
28,
50
] |
[
1,
1,
1
] | -0.211665
| 0
| 0.033437
| 225
| 225
|
[
"U",
"Ni",
"Sn"
] |
mp-975848
|
mp-975848
|
PrNdMg2
|
# generated using pymatgen
data_PrNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51922299
_cell_length_b 5.51922299
_cell_length_c 5.51922299
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdMg2
_chemical_formula_sum 'Pr1 Nd1 Mg2'
_cell_volume 118.88274491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PrNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80536001
_cell_length_b 7.80536001
_cell_length_c 7.80536001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdMg2
_chemical_formula_sum 'Pr4 Nd4 Mg8'
_cell_volume 475.53098076
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.1865248789940734,
2.25321335035635,
5.519222990000001
],
[
1.5932624394970378,
1.126606675178175,
2.759611495000002
],
[
4.779787318491108,
3.3798200255345257,
8.278834485
]
] |
[
[
4.779787318491107,
0,
2.7596114950000006
],
[
1.5932624394970358,
4.5064267007127015,
2.7596114950000006
],
[
0,
0,
5.51922299
]
] |
[
59,
60,
12,
12
] |
[
1,
1,
1
] | -0.105698
| 0
| 0.004888
| 225
| 225
|
[
"Pr",
"Nd",
"Mg"
] |
mp-1095505
|
mp-1095505
|
Ti3GeC2
|
# generated using pymatgen
data_Ti3GeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09590442
_cell_length_b 3.09590442
_cell_length_c 17.90401500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3GeC2
_chemical_formula_sum 'Ti6 Ge2 C4'
_cell_volume 148.61276499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.36750700 1
Ti Ti1 1 0.66666700 0.33333300 0.63249300 1
Ti Ti2 1 0.66666700 0.33333300 0.86750700 1
Ti Ti3 1 0.33333300 0.66666700 0.13249300 1
Ti Ti4 1 0.00000000 0.00000000 0.50000000 1
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.00000000 0.00000000 0.25000000 1
Ge Ge7 1 0.00000000 0.00000000 0.75000000 1
C C8 1 0.33333300 0.66666700 0.92825600 1
C C9 1 0.66666700 0.33333300 0.07174400 1
C C10 1 0.66666700 0.33333300 0.42825600 1
C C11 1 0.33333300 0.66666700 0.57174400 1
|
# generated using pymatgen
data_Ti3GeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09590442
_cell_length_b 3.09590442
_cell_length_c 17.90401500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3GeC2
_chemical_formula_sum 'Ti6 Ge2 C4'
_cell_volume 148.61277824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.36750700 1.0
Ti Ti1 1 0.66666667 0.33333333 0.63249300 1.0
Ti Ti2 1 0.66666667 0.33333333 0.86750700 1.0
Ti Ti3 1 0.33333333 0.66666667 0.13249300 1.0
Ti Ti4 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.25000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.75000000 1.0
C C8 1 0.33333333 0.66666667 0.92825600 1.0
C C9 1 0.66666667 0.33333333 0.07174400 1.0
C C10 1 0.66666667 0.33333333 0.42825600 1.0
C C11 1 0.33333333 0.66666667 0.57174400 1.0
|
[
[
1.547951998488498,
0.8937106658415797,
11.324164159395
],
[
-7.807052780908578e-16,
1.7874213316831595,
6.579850840605001
],
[
-7.807052780908578e-16,
1.7874213316831595,
2.372156659395
],
[
1.547951998488498,
0.8937106658415797,
15.531858340605002
],
[
0,
0,
8.9520075
],
[
0,
0,
0
],
[
0,
0,
13.42801125
],
[
0,
0,
4.47600375
],
[
1.547951998488498,
0.8937106658415797,
1.2845056521600013
],
[
-7.807052780908578e-16,
1.7874213316831595,
16.61950934784
],
[
-7.807052780908578e-16,
1.7874213316831595,
10.236513152160002
],
[
1.547951998488498,
0.8937106658415797,
7.6675018478400006
]
] |
[
[
3.095903996976997,
0,
8.769982259128515e-16
],
[
-1.5479519984884997,
2.681131997524739,
1.8956947192095715e-16
],
[
0,
0,
17.904015
]
] |
[
22,
22,
22,
22,
22,
22,
32,
32,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.840716
| 0
| 0
| 194
| 194
|
[
"C",
"Ge",
"Ti"
] |
mp-769173
|
mp-769173
|
PrOF
|
# generated using pymatgen
data_PrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09718663
_cell_length_b 7.09718663
_cell_length_c 7.09718649
_cell_angle_alpha 32.85355428
_cell_angle_beta 32.85355428
_cell_angle_gamma 32.85355917
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrOF
_chemical_formula_sum 'Pr2 O2 F2'
_cell_volume 93.60373289
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24146700 0.24146700 0.24146700 1
Pr Pr1 1 0.75853300 0.75853300 0.75853300 1
O O2 1 0.12225500 0.12225500 0.12225500 1
O O3 1 0.87774500 0.87774500 0.87774500 1
F F4 1 0.37061400 0.37061400 0.37061400 1
F F5 1 0.62938600 0.62938600 0.62938600 1
|
# generated using pymatgen
data_PrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01402369
_cell_length_b 4.01402369
_cell_length_c 20.12444684
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrOF
_chemical_formula_sum 'Pr6 O6 F6'
_cell_volume 280.81121300
_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
Pr Pr0 1 0.00000000 0.00000000 0.24146700 1.0
Pr Pr1 1 0.66666667 0.33333333 0.09186633 1.0
Pr Pr2 1 0.66666667 0.33333333 0.57480033 1.0
Pr Pr3 1 0.33333333 0.66666667 0.42519967 1.0
Pr Pr4 1 0.33333333 0.66666667 0.90813367 1.0
Pr Pr5 1 0.00000000 0.00000000 0.75853300 1.0
O O6 1 0.00000000 0.00000000 0.12225500 1.0
O O7 1 0.66666667 0.33333333 0.21107833 1.0
O O8 1 0.66666667 0.33333333 0.45558833 1.0
O O9 1 0.33333333 0.66666667 0.54441167 1.0
O O10 1 0.33333333 0.66666667 0.78892167 1.0
O O11 1 0.00000000 0.00000000 0.87774500 1.0
F F12 1 0.33333333 0.66666667 0.03728067 1.0
F F13 1 0.33333333 0.66666667 0.29605267 1.0
F F14 1 0.00000000 0.00000000 0.37061400 1.0
F F15 1 0.00000000 0.00000000 0.62938600 1.0
F F16 1 0.66666667 0.33333333 0.70394733 1.0
F F17 1 0.66666667 0.33333333 0.96271933 1.0
|
[
[
1.3541315931422726,
0.8271491980204336,
2.5041677540525416
],
[
4.25380486667324,
2.5983673239905807,
6.863267898752443
],
[
0.6855982718947456,
0.41878652239845665,
4.7717361983938735
],
[
4.922338187920768,
3.006729999612558,
4.595699454411112
],
[
2.0783797631180665,
1.2695443802885897,
7.144809081809226
],
[
3.5295566966974463,
2.155972141722424,
2.222626570995758
]
] |
[
[
3.8501786788539327,
0,
1.1351245814024924
],
[
1.7577577809615805,
3.4255165220110144,
1.1351245814024924
],
[
0,
0,
7.09718649
]
] |
[
59,
59,
8,
8,
9,
9
] |
[
1,
1,
1
] | -4.131284
| 4.4366
| 0
| 166
| 166
|
[
"F",
"O",
"Pr"
] |
mp-1213705
|
mp-1213705
|
Cs2NaGaP2
|
# generated using pymatgen
data_Cs2NaGaP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41879321
_cell_length_b 9.41879321
_cell_length_c 9.41879321
_cell_angle_alpha 139.36585794
_cell_angle_beta 137.36350278
_cell_angle_gamma 60.35997470
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGaP2
_chemical_formula_sum 'Cs4 Na2 Ga2 P4'
_cell_volume 364.70873012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56739100 0.32805700 0.23933400 1
Cs Cs1 1 0.43260900 0.67194300 0.76066600 1
Cs Cs2 1 0.08872400 0.82805700 0.26066600 1
Cs Cs3 1 0.91127600 0.17194300 0.73933400 1
Na Na4 1 0.50000000 0.25000000 0.75000000 1
Na Na5 1 0.50000000 0.75000000 0.25000000 1
Ga Ga6 1 0.00000000 0.25000000 0.25000000 1
Ga Ga7 1 0.00000000 0.75000000 0.75000000 1
P P8 1 0.27725200 0.08035000 0.19690200 1
P P9 1 0.72274800 0.91965000 0.80309800 1
P P10 1 0.88344800 0.58035000 0.30309800 1
P P11 1 0.11655200 0.41965000 0.69690200 1
|
# generated using pymatgen
data_Cs2NaGaP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54069400
_cell_length_b 6.84836600
_cell_length_c 16.28416001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGaP2
_chemical_formula_sum 'Cs8 Na4 Ga4 P8'
_cell_volume 729.41746136
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.73933400 0.17194300 1.0
Cs Cs1 1 0.00000000 0.76066600 0.32805700 1.0
Cs Cs2 1 0.00000000 0.26066600 0.17194300 1.0
Cs Cs3 1 0.50000000 0.23933400 0.32805700 1.0
Cs Cs4 1 0.00000000 0.23933400 0.67194300 1.0
Cs Cs5 1 0.50000000 0.26066600 0.82805700 1.0
Cs Cs6 1 0.50000000 0.76066600 0.67194300 1.0
Cs Cs7 1 0.00000000 0.73933400 0.82805700 1.0
Na Na8 1 0.75000000 0.50000000 0.00000000 1.0
Na Na9 1 0.25000000 0.50000000 0.00000000 1.0
Na Na10 1 0.25000000 0.00000000 0.50000000 1.0
Na Na11 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga12 1 0.75000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.25000000 0.00000000 0.00000000 1.0
Ga Ga14 1 0.25000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.75000000 0.50000000 0.50000000 1.0
P P16 1 0.50000000 0.69690200 0.41965000 1.0
P P17 1 0.00000000 0.80309800 0.08035000 1.0
P P18 1 0.00000000 0.30309800 0.41965000 1.0
P P19 1 0.50000000 0.19690200 0.08035000 1.0
P P20 1 0.00000000 0.19690200 0.91965000 1.0
P P21 1 0.50000000 0.30309800 0.58035000 1.0
P P22 1 0.50000000 0.80309800 0.91965000 1.0
P P23 1 0.00000000 0.69690200 0.58035000 1.0
|
[
[
3.722757162451293,
2.730983595237796,
0.6359193306276729
],
[
1.489196111278369,
3.581838364633117,
4.022136863555944
],
[
0.2146245831263059,
5.752723144303326,
0.5796842127695788
],
[
4.997328690603356,
0.5600988155675863,
4.078371981414037
],
[
1.0725345970205373,
3.1564109799354565,
-1.8126116163768198
],
[
4.139418676709124,
3.1564109799354565,
-2.9481253994395633
],
[
0.6116271541967794,
6.312821959870913,
6.361326868777732
],
[
3.6785112338853683,
6.312821959870913,
-4.192980124285012
],
[
4.974680022799251,
4.562579445852783,
4.017210114620499
],
[
0.2372732509304106,
1.7502425140181308,
0.6408460795631163
],
[
2.466596439530643,
0.7357720250668753,
6.661975807248066
],
[
2.7453568341990193,
5.577049934804038,
-2.00391961306445
]
] |
[
[
6.133768159377177,
0,
-2.271027566125487
],
[
-0.9218148856475149,
6.312821959870913,
-2.489709449690897
],
[
0,
0,
9.41879321
]
] |
[
55,
55,
55,
55,
11,
11,
31,
31,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.432839
| 1.3277
| 0
| 72
| 72
|
[
"Cs",
"Ga",
"Na",
"P"
] |
mp-865017
|
mp-865017
|
Dy2ZnRu
|
# generated using pymatgen
data_Dy2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91739168
_cell_length_b 4.91739168
_cell_length_c 4.91739168
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnRu
_chemical_formula_sum 'Dy2 Zn1 Ru1'
_cell_volume 84.07936197
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.25000000 0.25000000 1
Dy Dy1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95424201
_cell_length_b 6.95424201
_cell_length_c 6.95424201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2ZnRu
_chemical_formula_sum 'Dy8 Zn4 Ru4'
_cell_volume 336.31744866
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.75000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.258586115238239,
3.0112751203518355,
7.37608752
],
[
1.4195287050794134,
1.0037583734506128,
2.4586958400000007
],
[
2.8390574101588264,
2.0075167469012243,
4.91739168
],
[
0,
0,
0
]
] |
[
[
4.25858611523824,
0,
2.4586958399999994
],
[
1.4195287050794119,
4.015033493802446,
2.45869584
],
[
0,
0,
4.917391679999999
]
] |
[
66,
66,
30,
44
] |
[
1,
1,
1
] | -0.36943
| 0
| 0
| 225
| 225
|
[
"Dy",
"Ru",
"Zn"
] |
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