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-23486 | mp-23486 | RbNiCl3 | # generated using pymatgen
data_RbNiCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05616239
_cell_length_b 7.05616239
_cell_length_c 5.94362500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000369
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbNiCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05616239
_cell_length_b 7.05616239
_cell_length_c 5.94362500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.457718750000001,
2.0369385519168444,
3.528081326184241
],
[
1.4859062500000015,
4.073877103833689,
2.623684837494857e-7
],
[
2.9718125,
0,
1.8197103328955467e-16
],
[
0,
0,
0
],
[
1.485906250000001,
0.9473353078483819,
5.415329505002695... | [
[
5.943625,
0,
3.6394206657910934e-16
],
[
2.3395677544519246e-15,
6.110815655750532,
-3.528080801447273
],
[
0,
0,
7.05616239
]
] | [
37,
37,
28,
28,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.551503 | 0.7182 | 0 | 194 | 194 | [
"Rb",
"Ni",
"Cl"
] |
mp-1177761 | mp-1177761 | Li3Fe2(CoO4)2 | # generated using pymatgen
data_Li3Fe2(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89235912
_cell_length_b 5.89235912
_cell_length_c 5.87240373
_cell_angle_alpha 60.28375367
_cell_angle_beta 60.28375367
_cell_angle_gamma 60.64568612
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Fe2(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17250201
_cell_length_b 5.94977200
_cell_length_c 5.87240373
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.04839133
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
5.100129736481048,
0,
5.857159161299136
],
[
5.957383473270747,
2.42058893340098,
10.247582207010115
],
[
5.957383473270746,
2.42058893340098,
7.301402647010113
],
[
2.550064868240524,
0,
4.401669360649568
],
[
3.4073186050302238,
2.420588933... | [
[
5.100129736481048,
0,
2.910979601299136
],
[
1.7145074735793997,
4.84117786680196,
2.8884869714219565
],
[
0,
0,
5.89235912
]
] | [
3,
3,
3,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.709511 | 0.8652 | 0.039195 | 12 | 12 | [
"Co",
"Fe",
"Li",
"O"
] |
mp-864657 | mp-864657 | HoI3 | # generated using pymatgen
data_HoI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.75706751
_cell_length_b 11.75706751
_cell_length_c 3.97806700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999726
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.75706751
_cell_length_b 11.75706751
_cell_length_c 3.97806700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.994516750000003,
6.787946279194675,
-3.2461330948728104e-7
],
[
2.9835502500000013,
3.3939731395973376,
5.878533592693347
],
[
2.983550250000003,
7.943139340826861,
-2.000853399911306
],
[
2.9835502500000017,
4.477560155930301,
-2.1412597514155343e-7
... | [
[
3.978067,
0,
2.435863509171857e-16
],
[
3.898217798178357e-15,
10.181919418792011,
-5.878534241919963
],
[
0,
0,
11.75706751
]
] | [
67,
67,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.645124 | 2.2173 | 0 | 194 | 194 | [
"Ho",
"I"
] |
mp-616471 | mp-616471 | Ba2Eu2Ti2Cu2O11 | # generated using pymatgen
data_Ba2Eu2Ti2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92462800
_cell_length_b 3.92462800
_cell_length_c 15.95445000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba2Eu2Ti2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92462800
_cell_length_b 3.92462800
_cell_length_c 15.95445000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0,
0,
12.16362481665
],
[
0,
0,
3.79082518335
],
[
0,
0,
0
],
[
0,
0,
7.977225
],
[
1.9623139999999997,
1.962314,
9.9657238302
],
[
1.9623139999999997,
1.962314,
5.9887261698
],
[
1.9623139999999997,
1.962314,
... | [
[
3.924628,
0,
2.403141559022039e-16
],
[
-2.403141559022039e-16,
3.924628,
2.403141559022039e-16
],
[
0,
0,
15.95445
]
] | [
56,
56,
63,
63,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.853523 | 0 | 0.035072 | 123 | 123 | [
"Ba",
"Cu",
"Eu",
"O",
"Ti"
] |
mp-14551 | mp-14551 | Sr2CaUO6 | # generated using pymatgen
data_Sr2CaUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13709500
_cell_length_b 5.97358500
_cell_length_c 10.39855606
_cell_angle_alpha 55.15899814
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2CaUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97358500
_cell_length_b 6.13709500
_cell_length_c 10.39855606
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.84100186
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9081465936032997,
3.359341472385,
2.1197484400275504
],
[
0.07862374232292257,
0.2907939723850001,
2.159048179164615
],
[
5.894916929529523,
5.8463010276150005,
6.398545059219716
],
[
3.0653940782491444,
2.7777535276150003,
6.437844798356783
],
[
... | [
[
5.973540671852445,
0,
0.023012908326230295
],
[
-3.757886873906613e-16,
6.137095,
3.757886873906613e-16
],
[
0,
0,
8.534580330058102
]
] | [
38,
38,
38,
38,
20,
20,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.575768 | 2.2113 | 0 | 14 | 14 | [
"Ca",
"O",
"Sr",
"U"
] |
mp-1188994 | mp-1188994 | Tb3Co | # generated using pymatgen
data_Tb3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32871300
_cell_length_b 6.95677300
_cell_length_c 9.44956100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tb3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32871300
_cell_length_b 6.95677300
_cell_length_c 9.44956100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.0615276300459993,
4.714062433805999,
0.6180201885220004
],
[
1.1028288699539999,
1.235675933806,
4.106760311477999
],
[
4.267185369953999,
2.242710566194,
5.342800688522
],
[
5.2258841300459995,
5.721097066194001,
8.831540811478
],
[
4.26718536... | [
[
6.328713,
0,
3.8752190590861215e-16
],
[
-4.259794893422365e-16,
6.956773,
4.259794893422365e-16
],
[
0,
0,
9.449561
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.141913 | 0 | 0 | 62 | 62 | [
"Co",
"Tb"
] |
mp-774694 | mp-774694 | Li2Ni3SnO8 | # generated using pymatgen
data_Li2Ni3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97655534
_cell_length_b 5.97655508
_cell_length_c 5.97655492
_cell_angle_alpha 58.50082646
_cell_angle_beta 58.50082915
_cell_angle_gamma 58.50083609
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2Ni3SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84061921
_cell_length_b 5.84061921
_cell_length_c 14.80318895
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8254369375511604,
0.5772185385895192,
4.502656009976475
],
[
6.019265890519328,
4.209203274831595,
7.1816729612584425
],
[
4.296754853583261,
4.786421813421114,
4.280830564276845
],
[
0.8744034395480168,
2.393210906710557,
1.4269435386593856
],
[
... | [
[
5.095895948974455,
0,
2.8538869739161474
],
[
1.7488068790960336,
4.786421813421114,
2.8538870773187712
],
[
0,
0,
5.97655492
]
] | [
3,
3,
28,
28,
28,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.448179 | 0 | 0.044052 | 166 | 166 | [
"Li",
"Ni",
"O",
"Sn"
] |
mp-1226498 | mp-1226498 | CePrAl4 | # generated using pymatgen
data_CePrAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66069667
_cell_length_b 5.66069667
_cell_length_c 5.66069667
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CePrAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00543400
_cell_length_b 8.00543400
_cell_length_c 8.00543400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.902307119337977,
3.466454607542974,
8.491045005000002
],
[
0,
0,
0
],
[
3.2682047462253174,
4.038830970400992,
5.66069667
],
[
2.4536831501425667,
1.735015994348979,
4.24990388172258
],
[
2.4536831501425667,
1.735015994348979,
7.0714894... | [
[
4.902307119337978,
0,
2.830348335000001
],
[
1.6341023731126585,
4.621939476723965,
2.830348335000001
],
[
0,
0,
5.66069667
]
] | [
58,
59,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.456629 | 0 | 0.020746 | 216 | 216 | [
"Al",
"Ce",
"Pr"
] |
mp-21398 | mp-21398 | HoIn5Co | # generated using pymatgen
data_HoIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58676500
_cell_length_b 4.58676500
_cell_length_c 7.54353800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoIn5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58676500
_cell_length_b 4.58676500
_cell_length_c 7.54353800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.4042917689227773e-16,
2.2933825,
2.309612572998
],
[
2.2933825,
2.2933825,
2.8085835378455545e-16
],
[
2.2933825,
0,
2.309612572998
],
[
-1.4042917689227773e-16,
2.2933825,
5.233925427002
],
[
2.2933825,
0,
... | [
[
4.586765,
0,
2.8085835378455545e-16
],
[
-2.8085835378455545e-16,
4.586765,
2.8085835378455545e-16
],
[
0,
0,
7.543538
]
] | [
67,
49,
49,
49,
49,
49,
27
] | [
1,
1,
1
] | -0.223365 | 0 | 0.005382 | 123 | 123 | [
"Co",
"Ho",
"In"
] |
mp-1185455 | mp-1185455 | LiRh3 | # generated using pymatgen
data_LiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67692926
_cell_length_b 4.67692926
_cell_length_c 4.67692926
_cell_angle_alpha 132.36483191
_cell_angle_beta 132.36483191
_cell_angle_gamma 69.65342132
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77733200
_cell_length_b 3.77733200
_cell_length_c 7.67842400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
2.423395265782433,
0.8473509474463196,
0.8130794629521114
],
[
0.3589088872977937,
2.542052842338959,
0.8130794630406248
],
[
1.3911520765401137,
1.694701894892639,
3.151544092996368
]
] | [
[
3.4556384550247534,
0,
-1.5253851670921448
],
[
-0.6733343019445263,
3.3894037897852787,
-1.5253851669151182
],
[
0,
0,
4.67692926
]
] | [
3,
45,
45,
45
] | [
1,
1,
1
] | -0.067737 | 0 | 0.072131 | 139 | 139 | [
"Li",
"Rh"
] |
mp-21430 | mp-21430 | YbPb3 | # generated using pymatgen
data_YbPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91695900
_cell_length_b 4.91695900
_cell_length_c 4.91695900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91695900
_cell_length_b 4.91695900
_cell_length_c 4.91695900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
2.4584795,
2.4584795,
3.0107690504443857e-16
],
[
2.4584795,
0,
2.4584795
],
[
-1.5053845252221929e-16,
2.4584795,
2.4584795
]
] | [
[
4.916959,
0,
3.0107690504443857e-16
],
[
-3.0107690504443857e-16,
4.916959,
3.0107690504443857e-16
],
[
0,
0,
4.916959
]
] | [
70,
82,
82,
82
] | [
1,
1,
1
] | -0.314903 | 0 | 0 | 221 | 221 | [
"Pb",
"Yb"
] |
mp-5339 | mp-5339 | CsNaTe | # generated using pymatgen
data_CsNaTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36076700
_cell_length_b 5.36076700
_cell_length_c 8.67694900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsNaTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36076700
_cell_length_b 5.36076700
_cell_length_c 8.67694900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6803835,
0,
5.708278407783
],
[
-1.6412615368811898e-16,
2.6803835,
2.9686705922170007
],
[
2.6803835,
2.6803835,
3.2825230737623797e-16
],
[
0,
0,
0
],
[
2.6803835,
0,
1.738617625028
],
[
-1.6412615368811898e-16,
2.6803835,... | [
[
5.360767,
0,
3.2825230737623797e-16
],
[
-3.2825230737623797e-16,
5.360767,
3.2825230737623797e-16
],
[
0,
0,
8.676949
]
] | [
55,
55,
11,
11,
52,
52
] | [
1,
1,
1
] | -1.151275 | 1.9854 | 0 | 129 | 129 | [
"Cs",
"Na",
"Te"
] |
mp-1218705 | mp-1218705 | Sr2TaFeO6 | # generated using pymatgen
data_Sr2TaFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67782421
_cell_length_b 5.67782421
_cell_length_c 9.83428001
_cell_angle_alpha 73.22134512
_cell_angle_beta 73.22134512
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2TaFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02965600
_cell_length_b 8.02965600
_cell_length_c 8.02965600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.953529317656212,
2.421032377831044,
6.556186672936322
],
[
5.930293976484319,
3.631548566746566,
9.834280009404484
],
[
1.9767646588281056,
1.210516188915521,
3.2780933364681606
],
[
2.96514698824216,
1.815774283373283,
9.8... | [
[
5.436102811756688,
0,
1.6390466679363218
],
[
2.470955823555737,
4.842064755662088,
1.6390466679363218
],
[
0,
0,
9.83428001
]
] | [
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38,
38,
38,
73,
73,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.044712 | 2.0867 | 0.008194 | 225 | 225 | [
"Fe",
"O",
"Sr",
"Ta"
] |
mp-21094 | mp-21094 | InFeO3 | # generated using pymatgen
data_InFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39754900
_cell_length_b 3.39754811
_cell_length_c 12.36035700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999898
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39754855
_cell_length_b 3.39754855
_cell_length_c 12.36035700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
6.1801785
],
[
0,
0,
0
],
[
1.6987746003572093,
0.98078778136663,
3.090089250000001
],
[
5.933333247166515e-7,
1.9615755627332603,
9.27026775
],
[
0,
0,
3.09008925
],
[
0,
0,
9.27026775
],
[
5.933333247166515... | [
[
3.397548607381094,
0,
9.624471895883655e-16
],
[
-1.6987734136905606,
2.94236334409989,
2.0803982089303194e-16
],
[
0,
0,
12.360357
]
] | [
49,
49,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.804597 | 1.2136 | 0.047483 | 194 | 194 | [
"Fe",
"In",
"O"
] |
mp-1224737 | mp-1224737 | Fe2CuNiPt4 | # generated using pymatgen
data_Fe2CuNiPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71992700
_cell_length_b 2.71992700
_cell_length_c 14.88698700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Fe2CuNiPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71992700
_cell_length_b 2.71992700
_cell_length_c 14.88698700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
7.426760526611999
],
[
0,
0,
11.174753034693
],
[
0,
0,
0.024444432654
],
[
0,
0,
3.699996861993
],
[
1.3599635,
1.3599635,
1.902884452314
],
[
1.3599635,
1.3599635,
5.563013963121
],
[
1.3599635,
1.35996... | [
[
2.719927,
0,
1.6654749472322317e-16
],
[
-1.6654749472322317e-16,
2.719927,
1.6654749472322317e-16
],
[
0,
0,
14.886987
]
] | [
26,
26,
29,
28,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.169678 | 0 | 0.031959 | 99 | 99 | [
"Cu",
"Fe",
"Ni",
"Pt"
] |
mp-1219100 | mp-1219100 | SmErFe17 | # generated using pymatgen
data_SmErFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41787436
_cell_length_b 6.41787436
_cell_length_c 6.41787443
_cell_angle_alpha 82.95581465
_cell_angle_beta 82.95581465
_cell_angle_gamma 82.95580306
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmErFe17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50151651
_cell_length_b 8.50151651
_cell_length_c 12.40462200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.648461764601379,
4.165599397362306,
5.25821340599345
],
[
2.4134716603530832,
2.1627705256127743,
2.730053441784545
],
[
4.6334481747540694,
4.152145355146353,
2.030829951493561
],
[
1.447280228706881,
4.152145355146353,
4.847523820990759
],
[
... | [
[
6.369431431361678,
0,
0.7870543449643812
],
[
0.6957873203123105,
6.33131398397763,
0.7870543449643812
],
[
0,
0,
6.41787443
]
] | [
62,
68,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.004098 | 0 | 0.025005 | 160 | 160 | [
"Er",
"Fe",
"Sm"
] |
mp-1541531 | mp-1541531 | CaMnF6 | # generated using pymatgen
data_CaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72771763
_cell_length_b 5.72771763
_cell_length_c 5.72771687
_cell_angle_alpha 57.99304758
_cell_angle_beta 57.99304758
_cell_angle_gamma 57.99305518
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55309748
_cell_length_b 5.55309748
_cell_length_c 14.23903255
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.269775583908327,
2.2781364919564506,
5.5557580079024245
],
[
0,
0,
0
],
[
5.382079626383577,
3.126218363817079,
5.4743301216239075
],
[
2.529320174943927,
3.9658620181114994,
4.217471443437473
],
[
2.8381206381540287,
3.557396701376692,
... | [
[
4.857011693176782,
0,
2.691899572902424
],
[
1.682539474639872,
4.556272983912901,
2.691899572902424
],
[
0,
0,
5.72771687
]
] | [
20,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.200239 | 3.2218 | 0 | 148 | 148 | [
"Ca",
"F",
"Mn"
] |
mp-1185849 | mp-1185849 | MgCo2Si | # generated using pymatgen
data_MgCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03762922
_cell_length_b 4.03762922
_cell_length_c 4.03762922
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCo2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71007000
_cell_length_b 5.71007000
_cell_length_c 5.71007000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3311263170548986,
1.6483552265919403,
4.03762922
],
[
1.1655631585274495,
0.8241776132959707,
2.018814610000001
],
[
3.496689475582348,
2.4725328398879114,
6.056443830000001
],
[
0,
0,
0
]
] | [
[
3.496689475582348,
0,
2.0188146100000006
],
[
1.1655631585274495,
3.2967104531838816,
2.0188146100000006
],
[
0,
0,
4.03762922
]
] | [
12,
27,
27,
14
] | [
1,
1,
1
] | -0.300797 | 0 | 0.02841 | 225 | 225 | [
"Co",
"Mg",
"Si"
] |
mp-15856 | mp-15856 | DyRh3C | # generated using pymatgen
data_DyRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18294700
_cell_length_b 4.18294700
_cell_length_c 4.18294700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18294700
_cell_length_b 4.18294700
_cell_length_c 4.18294700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.280658163638256e-16,
2.0914735,
2.0914735
],
[
2.0914735,
2.0914735,
2.561316327276512e-16
],
[
2.0914735,
0,
2.0914735
],
[
2.0914735,
2.0914735,
2.0914735000000007
]
] | [
[
4.182947,
0,
2.561316327276512e-16
],
[
-2.561316327276512e-16,
4.182947,
2.561316327276512e-16
],
[
0,
0,
4.182947
]
] | [
66,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.505672 | 0 | 0 | 221 | 221 | [
"Dy",
"Rh",
"C"
] |
mp-1182046 | mp-1182046 | Eu5Si3H | # generated using pymatgen
data_Eu5Si3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05875639
_cell_length_b 9.05875639
_cell_length_c 9.05875639
_cell_angle_alpha 129.47639446
_cell_angle_beta 129.47639446
_cell_angle_gamma 74.24523314
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu5Si3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73174000
_cell_length_b 7.73174000
_cell_length_c 14.44592200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.717664212121848,
3.408388616141452,
-3.2995590599842224
],
[
0,
0,
0
],
[
2.5998737289966654,
4.631413886494258,
2.396166019021658
],
[
1.2185477602745922,
0.15750163795189615,
5.695725079149049
],
[
-0.6529187627682956,
3.5658902540933495,... | [
[
6.992332476264588,
0,
-3.2995590595262523
],
[
-1.557004052020892,
6.816777232282905,
-3.2995590604421925
],
[
0,
0,
9.05875639
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
14,
14,
14,
14,
14,
14,
1,
1
] | [
1,
1,
1
] | -0.499114 | 0 | 0.018735 | 140 | 140 | [
"Eu",
"H",
"Si"
] |
mp-1029327 | mp-1029327 | Te6MoW3S2 | # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45389764
_cell_length_b 3.45389764
_cell_length_c 39.35658400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999320
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45389764
_cell_length_b 3.45389764
_cell_length_c 39.35658400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
11.616804186111999
],
[
1.7269489974991885,
0.9970543319439696,
37.509225303624
],
[
1.7269489974991885,
0.9970543319439696,
22.734094608096
],
[
1.7269489974991885,
0.9970543319439696,
33.810178686632
],
[
1.7269489974991885,
0.9970543... | [
[
3.453897994998376,
0,
9.784096719585834e-16
],
[
-1.7269489974991878,
2.991162995831909,
2.1149023447042988e-16
],
[
0,
0,
39.356584
]
] | [
52,
52,
52,
52,
52,
52,
42,
74,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.544753 | 0.2193 | 0.07652 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1218951 | mp-1218951 | SnPbS2 | # generated using pymatgen
data_SnPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09993600
_cell_length_b 4.42535100
_cell_length_c 11.70174300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SnPbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09993600
_cell_length_b 4.42535100
_cell_length_c 11.70174300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.049968,
1.63799941914,
4.3643639814810005
],
[
2.049968,
2.78735158086,
10.215235481481
],
[
-3.7920456059559874e-17,
0.619288044291,
7.226025232131
],
[
-2.3305414080311706e-16,
3.806062955709,
1.3751537321310003
],
[
-6.557260074560547e-17,
... | [
[
4.099936,
0,
2.510486749554501e-16
],
[
-2.709745968626769e-16,
4.425351,
2.709745968626769e-16
],
[
0,
0,
11.701743
]
] | [
50,
50,
82,
82,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.723028 | 1.0245 | 0.013824 | 26 | 26 | [
"Pb",
"S",
"Sn"
] |
mp-5408 | mp-5408 | Ag3AsO4 | # generated using pymatgen
data_Ag3AsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24688600
_cell_length_b 6.24688600
_cell_length_c 6.24688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag3AsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24688600
_cell_length_b 6.24688600
_cell_length_c 6.24688600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.9125572361346031e-16,
3.123443,
1.5617215000000002
],
[
-1.9125572361346031e-16,
3.123443,
4.6851645
],
[
4.6851645,
0,
3.1234430000000004
],
[
3.123443,
1.5617215,
2.868835854201905e-16
],
[
1.5617215,
0,
3.123443
],
[
3.12344... | [
[
6.246886,
0,
3.8251144722692062e-16
],
[
-3.8251144722692062e-16,
6.246886,
3.8251144722692062e-16
],
[
0,
0,
6.246886
]
] | [
47,
47,
47,
47,
47,
47,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.969275 | 0 | 0 | 218 | 218 | [
"Ag",
"As",
"O"
] |
mp-1079110 | mp-1079110 | Hf3AlN | # generated using pymatgen
data_Hf3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93885916
_cell_length_b 5.93885916
_cell_length_c 8.89805400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.53422769
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32032400
_cell_length_b 11.40419401
_cell_length_c 8.89805400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.0549889468608783e-16,
4.245108582332256,
4.828342143966001
],
[
1.6601620011595666,
1.4569884224741139,
4.069711856034001
],
[
-1.0549889468608783e-16,
4.245108582332256,
8.518738856034
],
[
1.6601620011595666,
1.4569884224741139,
0.3793151439660009
... | [
[
3.3203240023191327,
0,
9.405712393966634e-16
],
[
-1.6601620011595664,
5.70209700480637,
3.636502430440469e-16
],
[
0,
0,
8.898054
]
] | [
72,
72,
72,
72,
72,
72,
13,
13,
7,
7
] | [
1,
1,
1
] | -1.029571 | 0 | 0 | 63 | 63 | [
"Al",
"Hf",
"N"
] |
mp-1215181 | mp-1215181 | ZrTiCu | # generated using pymatgen
data_ZrTiCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88422535
_cell_length_b 5.88422535
_cell_length_c 5.88422535
_cell_angle_alpha 149.52315052
_cell_angle_beta 149.52315052
_cell_angle_gamma 43.64181940
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTiCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09317600
_cell_length_b 3.09317600
_cell_length_c 10.92524400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.926339370299781,
0.9978339353285339,
3.4004804524902283
],
[
1.795353078883165,
1.933917833403147,
0.7062999432136892
],
[
0.041256351491673414,
0.044440503001520165,
0.15144710598136465
]
] | [
[
2.9844213018618424,
0,
-0.8129989241880555
],
[
-0.22147250118722314,
2.976192271733202,
-0.812998924126662
],
[
0,
0,
5.88422535
]
] | [
40,
22,
29
] | [
1,
1,
1
] | -0.108437 | 0 | 0.016587 | 107 | 107 | [
"Cu",
"Ti",
"Zr"
] |
mp-1078295 | mp-1078295 | NaNbO3 | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16304456
_cell_length_b 6.16304456
_cell_length_c 6.16304481
_cell_angle_alpha 52.22530380
_cell_angle_beta 52.22530380
_cell_angle_gamma 52.22530852
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42517383
_cell_length_b 5.42517383
_cell_length_c 15.92327046
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.313754396923008,
2.8918724434851653,
3.525539867180953
],
[
2.408169605362963,
1.614398660701497,
7.413149643551539
],
[
5.725479432035103,
3.83827048824424,
6.808504991219645
],
[
0.9964445702508676,
0.6680006159424224,
4.130184519512842
],
[
... | [
[
4.871428294537697,
0,
2.387822350366245
],
[
1.850495707748273,
4.506271104186662,
2.387822350366245
],
[
0,
0,
6.16304481
]
] | [
11,
11,
41,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.845518 | 3.8678 | 0 | 148 | 148 | [
"Na",
"Nb",
"O"
] |
mp-3359 | mp-3359 | Ba2SnO4 | # generated using pymatgen
data_Ba2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35421850
_cell_length_b 7.35421850
_cell_length_c 7.35421850
_cell_angle_alpha 146.62196183
_cell_angle_beta 146.62196183
_cell_angle_gamma 47.92385741
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22392400
_cell_length_b 4.22392400
_cell_length_c 13.44079801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.377020145842613,
2.6012035183776727,
0.5743226865058794
],
[
1.305313702593707,
1.4284214636177306,
4.353868632718745
],
[
0,
0,
0
],
[
3.1090644325779055,
3.402288935173377,
3.016053476157916
],
[
0.5732694158584148,
0.6273360468220265,
... | [
[
4.04600197772247,
0,
-1.213013590397128
],
[
-0.3636681292861498,
4.029624981995403,
-1.2130135903782477
],
[
0,
0,
7.3542185
]
] | [
56,
56,
50,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.725246 | 2.4906 | 0 | 139 | 139 | [
"Ba",
"Sn",
"O"
] |
mp-1212091 | mp-1212091 | HoAsSe | # generated using pymatgen
data_HoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90157500
_cell_length_b 3.91798600
_cell_length_c 17.45881700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90157500
_cell_length_b 3.91798600
_cell_length_c 17.45881700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.92618125,
2.862355196048,
11.158541003295001
],
[
0.9753937499999998,
1.055630803952,
6.3002759967049995
],
[
2.92618125,
3.014623803952,
2.4291325032950004
],
[
0.97539375,
0.9033621960479999,
15.029684496705
],
[
0.9753937499999997,
2.805... | [
[
3.901575,
0,
2.389025667691667e-16
],
[
-2.399074507002071e-16,
3.917986,
2.399074507002071e-16
],
[
0,
0,
17.458817
]
] | [
67,
67,
67,
67,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.579717 | 0.2179 | 0 | 62 | 62 | [
"As",
"Ho",
"Se"
] |
mp-978543 | mp-978543 | SmErTl2 | # generated using pymatgen
data_SmErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39703211
_cell_length_b 5.39703211
_cell_length_c 5.39703211
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63255601
_cell_length_b 7.63255601
_cell_length_c 7.63255601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1159779415335533,
2.203329132486074,
5.39703211
],
[
4.6739669123003305,
3.304993698729112,
8.095548164999999
],
[
1.5579889707667764,
1.1016645662430364,
2.698516054999999
]
] | [
[
4.6739669123003305,
0,
2.6985160550000002
],
[
1.5579889707667767,
4.406658264972149,
2.698516055
],
[
0,
0,
5.397032109999999
]
] | [
62,
68,
81,
81
] | [
1,
1,
1
] | -0.343336 | 0 | 0.002365 | 225 | 225 | [
"Sm",
"Er",
"Tl"
] |
mp-1178387 | mp-1178387 | Cu(AgO)2 | # generated using pymatgen
data_Cu(AgO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70862740
_cell_length_b 5.70862740
_cell_length_c 5.70862740
_cell_angle_alpha 150.11294288
_cell_angle_beta 133.32913171
_cell_angle_gamma 56.41333852
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cu(AgO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94413200
_cell_length_b 4.52252800
_cell_length_c 10.06143799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.8301287106849375,
1.4470084240872392,
3.1103416586566413
],
[
1.5363126867384282,
2.677967128625592,
0.047657485439692365
],
[
1.730044195948961,
0.5364654455569619,
0.7735342995436809
],
[
0.6363972014744046,
3.588510107155870... | [
[
2.84456278577972,
0,
-0.7591941647913585
],
[
-0.4781213883563546,
4.124975552712832,
-1.7914340911123083
],
[
0,
0,
5.7086274
]
] | [
29,
47,
47,
8,
8
] | [
1,
1,
1
] | -0.501726 | 0 | 0.079791 | 71 | 71 | [
"Ag",
"Cu",
"O"
] |
mp-1247743 | mp-1247743 | TiCrS4 | # generated using pymatgen
data_TiCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83306718
_cell_length_b 6.83409370
_cell_length_c 6.85083001
_cell_angle_alpha 59.91485162
_cell_angle_beta 59.90909777
_cell_angle_gamma 60.36506688
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85083001
_cell_length_b 6.87125334
_cell_length_c 9.62447914
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.938770732103876,
0.00007814132546662327,
0.03858608345349958
],
[
2.9690087227394484,
0.0004967555690393242,
-1.6884764932344623
],
[
-1.970636582035677,
2.79073371620001,
3.3890455462021354
],
[
-0.9718292223178915,
5.580641366959371,
1.67335720874147... | [
[
5.939087230983304,
0,
-3.3780409138202483
],
[
-3.9413600903701074,
5.5815232476324965,
-0.0555514227438934
],
[
0,
0,
6.833668983961248
]
] | [
22,
22,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.204399 | 0 | 0.060397 | 74 | 74 | [
"Cr",
"S",
"Ti"
] |
mp-768682 | mp-768682 | Rb5FeO4 | # generated using pymatgen
data_Rb5FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16102800
_cell_length_b 7.37527200
_cell_length_c 8.76387200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb5FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16102800
_cell_length_b 7.37527200
_cell_length_c 8.76387200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.603062181324,
0.450688121376,
2.727965492928
],
[
6.603062181324,
0.450688121376,
6.035906507071999
],
[
5.34423939126,
4.603305519888,
6.151204007104
],
[
5.34423939126,
4.603305519888,
2.612667992896
],
[
5.383710977596,
2.292632802288000... | [
[
7.161028,
0,
4.384865009402286e-16
],
[
-4.516051623820549e-16,
7.375272,
4.516051623820549e-16
],
[
0,
0,
8.763872
]
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.440944 | 0.9909 | 0.032674 | 31 | 31 | [
"Fe",
"O",
"Rb"
] |
mp-7361 | mp-7361 | Sr(CoGe)2 | # generated using pymatgen
data_Sr(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18842841
_cell_length_b 6.18842841
_cell_length_c 6.18842841
_cell_angle_alpha 141.96240077
_cell_angle_beta 141.96240077
_cell_angle_gamma 54.88544036
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03335000
_cell_length_b 4.03335000
_cell_length_c 10.98411400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.7466171333552762,
0.9465413922613065,
1.779832657944529
],
[
0.6134988333763475,
2.8396241767839197,
1.7798326577258585
],
[
2.1537805728195027,
2.426871551108885,
0.05994369865510752
],
[
1.2063353939121206,
1.3592940179363409... | [
[
3.81317628334474,
0,
-1.3143815469461357
],
[
-0.453060316613117,
3.786165569045226,
-1.3143815473834768
],
[
0,
0,
6.18842841
]
] | [
38,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.42725 | 0 | 0 | 139 | 139 | [
"Sr",
"Co",
"Ge"
] |
mp-1112032 | mp-1112032 | K2HgAsI6 | # generated using pymatgen
data_K2HgAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46142783
_cell_length_b 8.46142783
_cell_length_c 8.46142783
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2HgAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.96626599
_cell_length_b 11.96626599
_cell_length_c 11.96626599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.442603817689546,
1.727181723240429,
4.230713915000002
],
[
7.327811453068635,
5.18154516972128,
12.692141744999997
],
[
4.88520763537909,
3.4543634464808535,
8.46142783
],
[
0,
0,
0
],
[
3.6226501480535402,
5.239889368332342,
6.27461411... | [
[
7.3278114530686365,
0,
4.230713914999999
],
[
2.4426038176895437,
6.908726892961707,
4.230713915
],
[
0,
0,
8.461427829999998
]
] | [
19,
19,
80,
33,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.897198 | 0 | 0.073315 | 225 | 225 | [
"As",
"Hg",
"I",
"K"
] |
mp-1103093 | mp-1103093 | FeBW | # generated using pymatgen
data_FeBW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78353200
_cell_length_b 3.21641000
_cell_length_c 6.74041200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeBW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21641000
_cell_length_b 5.78353200
_cell_length_c 6.74041200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
2.4123075,
4.957869188148,
3.755144188908001
],
[
2.4123075000000003,
2.066103188148,
6.355473811092001
],
[
0.8041024999999997,
0.8256628118520002,
2.9852678110920006
],
[
0.8041024999999995,
3.7174288118520002,
0.384938188908
],
[
2.4123075,
... | [
[
3.21641,
0,
1.9694831056227694e-16
],
[
-3.5413919757831453e-16,
5.783532,
3.5413919757831453e-16
],
[
0,
0,
6.740412
]
] | [
26,
26,
26,
26,
5,
5,
5,
5,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.363439 | 0 | 0 | 62 | 62 | [
"B",
"Fe",
"W"
] |
mp-21116 | mp-21116 | CeCoGe3 | # generated using pymatgen
data_CeCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76770285
_cell_length_b 5.76770285
_cell_length_c 5.76770285
_cell_angle_alpha 136.12216784
_cell_angle_beta 136.12216784
_cell_angle_gamma 63.79151830
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeCoGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30983400
_cell_length_b 4.30983400
_cell_length_c 9.79368401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.231262635723371,
2.628073328881997,
-0.22813783525323456
],
[
3.3326868680653945,
3.9253763009563563,
2.506372681881884
],
[
1.0291076083555353,
3.5664697633340303,
2.554969734523867
],
[
0.7649185940610014,
0.9009527267801486,
1.899066571074398
],
... | [
[
3.997727467163491,
0,
-1.6102311103985236
],
[
-0.6485795370214483,
3.944764820046886,
-1.6102311105199083
],
[
0,
0,
5.767702850000001
]
] | [
58,
27,
32,
32,
32
] | [
1,
1,
1
] | -0.57656 | 0 | 0 | 107 | 107 | [
"Ce",
"Co",
"Ge"
] |
mp-1205413 | mp-1205413 | RbTa(CuTe2)2 | # generated using pymatgen
data_RbTa(CuTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10409400
_cell_length_b 8.43955000
_cell_length_c 10.89666733
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.26556776
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_RbTa(CuTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10409400
_cell_length_b 20.92103000
_cell_length_c 8.43955000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.811099892545815,
6.3296625,
-0.019816683613022988
],
[
1.137006376980898,
2.1098875,
9.181015545181891
],
[
2.0788999845049276,
6.3296625,
7.117186067425755
],
[
0.8552803437062089,
2.1098875,
2.9233806467547976
],
[
1.5316619021909803,
4.2... | [
[
5.859770233260314,
0,
-1.7096948190341914
],
[
-5.167733946872022e-16,
8.43955,
5.167733946872022e-16
],
[
0,
0,
10.89666733
]
] | [
37,
37,
73,
73,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.663725 | 1.328 | 0.000004 | 40 | 40 | [
"Cu",
"Rb",
"Ta",
"Te"
] |
mp-753571 | mp-753571 | LiVF6 | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47106053
_cell_length_b 5.47106053
_cell_length_c 5.47106053
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73724800
_cell_length_b 7.73724800
_cell_length_c 7.73724800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
3.1587182697482366,
2.2335511083968167,
5.471060529999999
],
[
2.4183399770654077,
3.28060413119551,
6.753433349747759
],
[
1.6779616843825795,
1.186498085598123,
5.47106053
],
[
2.4183399770654077,
3.28060413119551,
4.188687... | [
[
4.738077404622356,
0,
2.735530265
],
[
1.5793591348741174,
4.467102216793633,
2.7355302649999995
],
[
0,
0,
5.47106053
]
] | [
3,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.970485 | 3.0732 | 0 | 225 | 225 | [
"F",
"Li",
"V"
] |
mp-989518 | mp-989518 | Rb2SBrCl6 | # generated using pymatgen
data_Rb2SBrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54836065
_cell_length_b 7.54836065
_cell_length_c 7.54836065
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2SBrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67499400
_cell_length_b 10.67499400
_cell_length_c 10.67499400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.5370720798268165,
4.622407996750791,
11.322540975
],
[
2.179024026608937,
1.5408026655835987,
3.774180325000001
],
[
0,
0,
0
],
[
4.358048053217877,
3.0816053311671947,
7.548360650000001
],
[
5.582938471247508,
1.3493486895688414,
9.669... | [
[
6.537072079826817,
0,
3.774180325000001
],
[
2.179024026608939,
6.163210662334387,
3.7741803250000006
],
[
0,
0,
7.54836065
]
] | [
37,
37,
16,
35,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.213847 | 0 | 0.067874 | 225 | 225 | [
"Rb",
"S",
"Br",
"Cl"
] |
mp-977401 | mp-977401 | NbGaRu2 | # generated using pymatgen
data_NbGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39616205
_cell_length_b 4.39616205
_cell_length_c 4.39616205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21711199
_cell_length_b 6.21711199
_cell_length_c 6.21711199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.538125342968718,
1.7947256415146111,
4.396162049999999
],
[
1.2690626714843583,
0.8973628207573052,
2.1980810249999996
],
[
3.8071880144530756,
2.6920884622719177,
6.594243075
]
] | [
[
3.807188014453076,
0,
2.1980810249999996
],
[
1.269062671484358,
3.589451283029224,
2.1980810249999996
],
[
0,
0,
4.39616205
]
] | [
41,
31,
44,
44
] | [
1,
1,
1
] | -0.491331 | 0 | 0 | 225 | 225 | [
"Nb",
"Ga",
"Ru"
] |
mp-13545 | mp-13545 | BaIrF6 | # generated using pymatgen
data_BaIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03696074
_cell_length_b 5.03696074
_cell_length_c 5.03696104
_cell_angle_alpha 98.18718182
_cell_angle_beta 98.18718182
_cell_angle_gamma 98.18717057
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61367044
_cell_length_b 7.61367044
_cell_length_c 7.37799643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.078868927059601,
2.458203425077605,
1.801179543749875
],
[
0,
0,
0
],
[
2.8671408453882137,
3.636302332952897,
-0.676833926670297
],
[
1.2905970087309884,
1.2801045172023124,
4.279193014170047
],
[
0.5284746449986032,
4.5705818759084424,
... | [
[
4.985624615408981,
0,
-0.7173009762501248
],
[
-0.8278867612897791,
4.91640685015521,
-0.7173009762501248
],
[
0,
0,
5.03696104
]
] | [
56,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.77312 | 0 | 0 | 148 | 148 | [
"Ba",
"Ir",
"F"
] |
mp-1111230 | mp-1111230 | K2NaPrBr6 | # generated using pymatgen
data_K2NaPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18364659
_cell_length_b 8.18364659
_cell_length_c 8.18364659
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2NaPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57342400
_cell_length_b 11.57342400
_cell_length_c 11.57342400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.362415280844629,
1.670479865063962,
4.091823294999998
],
[
7.087245842533894,
5.0114395951918835,
12.275469884999998
],
[
4.724830561689262,
3.3409597301279215,
8.183646589999999
],
[
0,
0,
0
],
[
3.54371741787818,
5.01130595680268,
6.1... | [
[
7.087245842533895,
0,
4.091823294999999
],
[
2.3624152808446306,
6.681919460255846,
4.091823294999999
],
[
0,
0,
8.18364659
]
] | [
19,
19,
11,
59,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.061266 | 4.0149 | 0.07279 | 225 | 225 | [
"Br",
"K",
"Na",
"Pr"
] |
mp-1206054 | mp-1206054 | Er6FeSb2 | # generated using pymatgen
data_Er6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14593419
_cell_length_b 8.14593419
_cell_length_c 4.10814900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000154
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14593419
_cell_length_b 8.14593419
_cell_length_c 4.10814900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0540745000000022,
5.391848173274088,
3.1129851874993584
],
[
2.0540745,
8.126414312163359e-18,
1.91996410484624
],
[
2.0540745000000005,
1.6627376633486268,
-0.9599820077319374
],
[
1.0619331437609138e-15,
2.7737079500716453,
1.6014011310298304
],
... | [
[
4.108149,
0,
2.5155157616352e-16
],
[
2.7008966517987113e-15,
7.054585836622715,
-4.072966905386342
],
[
0,
0,
8.14593419
]
] | [
68,
68,
68,
68,
68,
68,
26,
51,
51
] | [
1,
1,
1
] | -0.598194 | 0 | 0 | 189 | 189 | [
"Er",
"Fe",
"Sb"
] |
mp-1189855 | mp-1189855 | Ce(As3Os)4 | # generated using pymatgen
data_Ce(As3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46988307
_cell_length_b 7.46988307
_cell_length_c 7.46988307
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce(As3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62547800
_cell_length_b 8.62547800
_cell_length_c 8.62547800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-0.169819981266573,
2.1130815643977057,
2.467904948615267
],
[
3.69115663092801,
3.9860524220181897,
0.02205607416608059
],
[
-1.251176689001155,
3.986046322884204,
3.9971817402125707
],
[
4.772513338662592,
2.1130876635316915,
... | [
[
7.042673299322876,
0,
-2.489961024437305
],
[
-3.5213366496614382,
6.099133986415895,
-2.4899610227813476
],
[
0,
0,
7.46988307
]
] | [
58,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.363088 | 0 | 0 | 204 | 204 | [
"As",
"Ce",
"Os"
] |
mp-46 | mp-46 | Ti | # generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93381361
_cell_length_b 2.93381361
_cell_length_c 4.65700900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999113
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti
... | # generated using pymatgen
data_Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93381361
_cell_length_b 2.93381361
_cell_length_c 4.65700900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti
... | [
[
1.4669070016681953,
0.8469190008940288,
3.4927567500000007
],
[
4.835460179176913e-16,
1.693838001788058,
1.1642522500000005
]
] | [
[
2.9338140033363906,
0,
8.310818677183331e-16
],
[
-1.4669070016681947,
2.5407570026820867,
1.7964427233907207e-16
],
[
0,
0,
4.657009
]
] | [
22,
22
] | [
1,
1,
1
] | 0.004435 | 0 | 0.004435 | 194 | 194 | [
"Ti"
] |
mp-998427 | mp-998427 | BaZrSe3 | # generated using pymatgen
data_BaZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07531900
_cell_length_b 9.18048300
_cell_length_c 15.17879800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07531900
_cell_length_b 9.18048300
_cell_length_c 15.17879800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.05648925,
5.200339678248,
2.649383296910001
],
[
1.0188297499999999,
3.980143321752,
12.529414703090001
],
[
3.0564892500000003,
0.6100981782480001,
4.94001570309
],
[
1.0188297499999996,
8.570384821752,
10.23878229691
],
[
1.0188297499999996,
... | [
[
4.075319,
0,
2.495413184427196e-16
],
[
-5.621424560288346e-16,
9.180483,
5.621424560288346e-16
],
[
0,
0,
15.178798
]
] | [
56,
56,
56,
56,
40,
40,
40,
40,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.920464 | 0.3737 | 0 | 62 | 62 | [
"Ba",
"Se",
"Zr"
] |
mp-865524 | mp-865524 | YCdPt2 | # generated using pymatgen
data_YCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81319666
_cell_length_b 4.81319666
_cell_length_c 4.81319666
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80688799
_cell_length_b 6.80688799
_cell_length_c 6.80688799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7789003873136084,
1.964979308111375,
4.81319666
],
[
4.1683505809704124,
2.947468962167063,
7.219794990000001
],
[
1.389450193656804,
0.9824896540556877,
2.4065983300000005
]
] | [
[
4.168350580970412,
0,
2.4065983300000005
],
[
1.389450193656804,
3.9299586162227507,
2.4065983300000005
],
[
0,
0,
4.81319666
]
] | [
39,
48,
78,
78
] | [
1,
1,
1
] | -0.8099 | 0 | 0.003422 | 225 | 225 | [
"Y",
"Cd",
"Pt"
] |
mp-756228 | mp-756228 | SrLaCl5 | # generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54315800
_cell_length_b 7.03929292
_cell_length_c 10.12240464
_cell_angle_alpha 89.05596296
_cell_angle_beta 105.77204314
_cell_angle_gamma 94.75279958
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54315800
_cell_length_b 7.03929292
_cell_length_c 10.12240464
_cell_angle_alpha 89.05596296
_cell_angle_beta 105.77204314
_cell_angle_gamma 94.75279958
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7353786242846567,
1.76390882868215,
7.5643965734215195
],
[
2.1723983580430186,
5.2510397840923595,
4.1806758286417605
],
[
5.044662424409388,
1.7596507548741966,
3.0121344136498207
],
[
0.8631145579182868,
5.255297857900314,
8.732937988413457
],
[... | [
[
5.3344621766317015,
0,
1.5066897155850543
],
[
0.5733148056959742,
7.01494861277451,
0.11597804647822535
],
[
0,
0,
10.12240464
]
] | [
38,
38,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.827988 | 3.7383 | 0.050975 | 2 | 2 | [
"Cl",
"La",
"Sr"
] |
mp-756351 | mp-756351 | Li3Mn4NiO8 | # generated using pymatgen
data_Li3Mn4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98152708
_cell_length_b 5.98152708
_cell_length_c 6.07686423
_cell_angle_alpha 59.69960442
_cell_angle_beta 59.69960442
_cell_angle_gamma 61.00521477
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Mn4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30743999
_cell_length_b 6.07217800
_cell_length_c 6.07686423
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.84350787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9096267469123678,
2.4560215909409346,
1.4654848798957325
],
[
2.614249085953985,
0,
1.548473904866378
],
[
-3.882998415276502e-17,
5.594628045805335e-17,
3.0011845673116193
],
[
-1.704622339041617,
2.4560215909409346,
2.918195542340974
],
[
0,
... | [
[
5.22849817190797,
0,
-2.9054213248904817
],
[
-3.409244678083234,
4.912043181881869,
-0.16597804994129114
],
[
0,
0,
6.002369134623238
]
] | [
3,
3,
3,
25,
25,
25,
25,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.003872 | 0 | 0.016556 | 12 | 12 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-1188434 | mp-1188434 | Y5Tl3 | # generated using pymatgen
data_Y5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02102404
_cell_length_b 9.02102404
_cell_length_c 6.75427000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000030
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02102404
_cell_length_b 9.02102404
_cell_length_c 6.75427000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.970149263658635e-16,
2.6041453210577137,
4.510512033635274
],
[
1.9940298527317273e-15,
5.208290642115428,
2.7270546542778717e-8
],
[
3.3771350000000018,
5.208290642115428,
2.7270546986867926e-8
],
[
3.377135000000001,
2.6041453210577137,
4.51051203363... | [
[
6.75427,
0,
4.135797568038497e-16
],
[
2.991044779097591e-15,
7.812435963173143,
-4.51051197909418
],
[
0,
0,
9.02102404
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.352391 | 0 | 0 | 193 | 193 | [
"Tl",
"Y"
] |
mp-866818 | mp-866818 | Ca2SnS4 | # generated using pymatgen
data_Ca2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02079304
_cell_length_b 7.02079304
_cell_length_c 3.87140900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.55491399
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19833000
_cell_length_b 11.39971600
_cell_length_c 3.87140900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9357045,
0,
3.51039652
],
[
1.9357044999999997,
3.3279229685372185,
5.903737784826589
],
[
0,
0,
0
],
[
-3.139495036554891e-16,
5.127184489014677,
-0.10851830213156718
],
[
-9.360351746731714e-17,
1.52866144805976,
4.895200831784745
]... | [
[
3.871409,
0,
2.3705543200201275e-16
],
[
-4.075530211228062e-16,
6.655845937074437,
-2.234110510346823
],
[
0,
0,
7.02079304
]
] | [
20,
20,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.660266 | 1.0856 | 0.018593 | 65 | 65 | [
"Ca",
"Sn",
"S"
] |
mp-1106294 | mp-1106294 | La(TmS2)3 | # generated using pymatgen
data_La(TmS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98129800
_cell_length_b 11.05951800
_cell_length_c 11.27283321
_cell_angle_alpha 71.03862662
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(TmS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05951800
_cell_length_b 3.98129800
_cell_length_c 11.27283321
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.96137338
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9953244999999996,
4.699546519424988,
7.454894842193161
],
[
2.9859734999999996,
5.759858214969493,
0.22436201625253516
],
[
0.9953244999999994,
8.588719278838559,
8.320768982920416
],
[
2.9859735,
1.870685455555923,
-0.6415121244747202
],
[
0.9... | [
[
3.981298,
0,
2.4378419260758793e-16
],
[
-6.404538264481436e-16,
10.45940473439448,
-3.5935763515543035
],
[
0,
0,
11.27283321
]
] | [
57,
57,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.419835 | 1.0688 | 0.006052 | 11 | 11 | [
"La",
"S",
"Tm"
] |
mp-1183896 | mp-1183896 | Eu2AgGe | # generated using pymatgen
data_Eu2AgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31498792
_cell_length_b 5.31498792
_cell_length_c 5.31498792
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2AgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51652800
_cell_length_b 7.51652800
_cell_length_c 7.51652800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.602914559527415,
3.2547520982641247,
7.972481879999999
],
[
1.5343048531758046,
1.0849173660880407,
2.657493959999999
],
[
3.06860970635161,
2.169834732176083,
5.31498792
],
[
0,
0,
0
]
] | [
[
4.602914559527414,
0,
2.6574939599999996
],
[
1.534304853175806,
4.339669464352166,
2.6574939599999996
],
[
0,
0,
5.31498792
]
] | [
63,
63,
47,
32
] | [
1,
1,
1
] | -0.475532 | 0 | 0.03278 | 225 | 225 | [
"Ag",
"Eu",
"Ge"
] |
mp-1094027 | mp-1094027 | TmTe | # generated using pymatgen
data_TmTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27230641
_cell_length_b 4.27230641
_cell_length_c 7.23654000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000632
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27230641
_cell_length_b 4.27230641
_cell_length_c 7.23654000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
3.61827
],
[
0,
0,
0
],
[
2.1361530009401886,
1.2333086672083584,
5.427405000000001
],
[
2.119672584906575e-16,
2.4666173344167173,
1.8091350000000006
]
] | [
[
4.272306001880376,
0,
1.2102457918154096e-15
],
[
-2.1361530009401877,
3.6999260016250752,
2.6160331849916096e-16
],
[
0,
0,
7.23654
]
] | [
69,
69,
52,
52
] | [
1,
1,
1
] | -1.408715 | 0 | 0 | 194 | 194 | [
"Te",
"Tm"
] |
mp-12599 | mp-12599 | PrTl | # generated using pymatgen
data_PrTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94154200
_cell_length_b 3.94154200
_cell_length_c 3.94154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94154200
_cell_length_b 3.94154200
_cell_length_c 3.94154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
0,
0,
0
],
[
1.9707709999999998,
1.970771,
1.9707710000000003
]
] | [
[
3.941542,
0,
2.4134983970024286e-16
],
[
-2.4134983970024286e-16,
3.941542,
2.4134983970024286e-16
],
[
0,
0,
3.941542
]
] | [
59,
81
] | [
1,
1,
1
] | -0.393921 | 0 | 0 | 221 | 221 | [
"Pr",
"Tl"
] |
mp-1112450 | mp-1112450 | K2AgSbCl6 | # generated using pymatgen
data_K2AgSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57098099
_cell_length_b 7.57098099
_cell_length_c 7.57098099
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2AgSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70698400
_cell_length_b 10.70698400
_cell_length_c 10.70698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.185553956303018,
1.5454200231509552,
3.785490495000001
],
[
6.556661868909059,
4.636260069452858,
11.356471485
],
[
4.371107912606039,
3.090840046301906,
7.570980989999999
],
[
0,
0,
0
],
[
3.2690729278956288,
4.649352867888993,
5.66220... | [
[
6.55666186890906,
0,
3.7854904949999995
],
[
2.18555395630302,
6.18168009260381,
3.785490495000001
],
[
0,
0,
7.57098099
]
] | [
19,
19,
47,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.57993 | 1.6218 | 0.026073 | 225 | 225 | [
"Ag",
"Cl",
"K",
"Sb"
] |
mp-555934 | mp-555934 | VF2 | # generated using pymatgen
data_VF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89462400
_cell_length_b 4.89462400
_cell_length_c 3.32517700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF2... | # generated using pymatgen
data_VF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89462400
_cell_length_b 4.89462400
_cell_length_c 3.32517700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF2... | [
[
1.6625884999999998,
2.447312,
2.4473120000000006
],
[
0,
0,
0
],
[
-2.07901734439259e-16,
3.395292987072,
3.3952929870720006
],
[
1.6625885,
0.947980987072,
3.9466430129280003
],
[
-9.180754629223169e-17,
1.499331012928,
1.499331012928000... | [
[
3.325177,
0,
2.0360836848241993e-16
],
[
-2.997092807314907e-16,
4.894624,
2.997092807314907e-16
],
[
0,
0,
4.894624
]
] | [
23,
23,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.999953 | 0 | 0 | 136 | 136 | [
"V",
"F"
] |
mp-22117 | mp-22117 | GdB2Rh3 | # generated using pymatgen
data_GdB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46247378
_cell_length_b 5.46247378
_cell_length_c 3.13022800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999736
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46247378
_cell_length_b 5.46247378
_cell_length_c 3.13022800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.130228000000001,
3.153760791221844,
-1.4531486365066727e-7
],
[
6.037194924587519e-16,
1.5768803956109214,
2.7312368173425687
],
[
1.5651140000000008,
2.3653205934163823,
1.3656183360138527
],
[
1.5651140000000003,
2.3653205934... | [
[
3.130228,
0,
1.9167118504007105e-16
],
[
1.811158477376256e-15,
4.730641186832766,
-2.7312371079722952
],
[
0,
0,
5.46247378
]
] | [
64,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.690615 | 0 | 0 | 191 | 191 | [
"B",
"Gd",
"Rh"
] |
mp-1221083 | mp-1221083 | NaNbWO6 | # generated using pymatgen
data_NaNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42701893
_cell_length_b 7.42701893
_cell_length_c 7.42701893
_cell_angle_alpha 120.12802758
_cell_angle_beta 119.88475943
_cell_angle_gamma 89.98905562
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41264200
_cell_length_b 7.43995200
_cell_length_c 10.50439401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.211836585035323,
6.346324320324355e-17,
1.8495732271518475
],
[
4.284797334850184,
3.035681505855665,
7.413365257038862
],
[
1.0729607498148608,
3.035681505855665,
1.850282565179491
],
[
4.284797334850184,
3.035681505855665,
3.6998557923313378
],
[... | [
[
6.423673170070646,
0,
3.6991464543036945
],
[
2.1459214996297216,
6.07136301171133,
3.7005651303589815
],
[
0,
0,
7.427018929415049
]
] | [
11,
11,
41,
41,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.537138 | 2.9596 | 0.019481 | 74 | 74 | [
"Na",
"Nb",
"O",
"W"
] |
mp-1079862 | mp-1079862 | SrTl2Pd | # generated using pymatgen
data_SrTl2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00973961
_cell_length_b 6.00973961
_cell_length_c 8.45713100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.54199519
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTl2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54708200
_cell_length_b 11.12618200
_cell_length_c 8.45713100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2132838351799175e-16,
4.838476146693972,
2.114282750000002
],
[
2.273541000860452,
0.7246148553847638,
6.342848250000001
],
[
5.584134231261278e-16,
1.6428364038238714,
0.4302649967560006
],
[
2.2735410008604524,
3.920254598254865,
8.026866003244
],
... | [
[
4.547082001720905,
0,
1.288083497577241e-15
],
[
-2.2735410008604524,
5.563091002078736,
3.679904188547781e-16
],
[
0,
0,
8.457131
]
] | [
38,
38,
81,
81,
81,
81,
46,
46
] | [
1,
1,
1
] | -0.437844 | 0 | 0 | 63 | 63 | [
"Pd",
"Sr",
"Tl"
] |
mp-8540 | mp-8540 | NdRhC2 | # generated using pymatgen
data_NdRhC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07530154
_cell_length_b 4.07530154
_cell_length_c 3.71836400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.03897754
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdRhC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73082199
_cell_length_b 6.63714199
_cell_length_c 3.71836400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.718364,
0.09648260213103038,
3.939940553919775
],
[
1.8591819999999997,
2.5011588100928623,
0.5662821375421027
],
[
1.859182,
0.7558156967497507,
1.8521918395405947
],
[
1.8591819999999997,
1.8549430347097642,
2.6356278110906515
]
] | [
[
3.718364,
0,
2.276841285332374e-16
],
[
-2.358896184331682e-16,
3.8523698195659963,
-1.3294094234747331
],
[
0,
0,
4.07530154
]
] | [
60,
45,
6,
6
] | [
1,
1,
1
] | -0.273143 | 0 | 0.065715 | 38 | 38 | [
"Nd",
"Rh",
"C"
] |
mp-1223785 | mp-1223785 | HoEr | # generated using pymatgen
data_HoEr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57448987
_cell_length_b 3.57448987
_cell_length_c 5.67709800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999767
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoEr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57448987
_cell_length_b 3.57448987
_cell_length_c 5.67709800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
1.7872449979430807,
1.0318663322166433,
2.838549000000001
]
] | [
[
3.57448999588616,
0,
1.0125706055473303e-15
],
[
-1.7872449979430793,
3.09559899664993,
2.188743788940069e-16
],
[
0,
0,
5.677098
]
] | [
67,
68
] | [
1,
1,
1
] | 0.011082 | 0 | 0.011082 | 187 | 187 | [
"Er",
"Ho"
] |
mp-1189749 | mp-1189749 | Mg2GaB2Ir5 | # generated using pymatgen
data_Mg2GaB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49382800
_cell_length_b 9.49382800
_cell_length_c 2.94113100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2GaB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49382800
_cell_length_b 9.49382800
_cell_length_c 2.94113100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.795263346183054e-16,
7.831259346812001,
3.0843453468120003
],
[
-1.018029689744705e-16,
1.6625686531880002,
6.409482653188
],
[
2.941131,
3.084345346812,
1.6625686531880006
],
[
2.9411309999999995,
6.409482653188,
7.8312593468120015
],
[
2.941... | [
[
2.941131,
0,
1.800923332511527e-16
],
[
-5.813293035927759e-16,
9.493828,
5.813293035927759e-16
],
[
0,
0,
9.493828
]
] | [
12,
12,
12,
12,
31,
31,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.536275 | 0 | 0 | 127 | 127 | [
"B",
"Ga",
"Ir",
"Mg"
] |
mp-766122 | mp-766122 | Mg3Mn4O7 | # generated using pymatgen
data_Mg3Mn4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27392219
_cell_length_b 11.27392219
_cell_length_c 11.27392219
_cell_angle_alpha 164.09260560
_cell_angle_beta 157.43200264
_cell_angle_gamma 27.73239447
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mg3Mn4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12000800
_cell_length_b 4.41198800
_cell_length_c 21.89075600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.55033777567635,
3.714672986150166,
6.979696810524298
],
[
0.41903836031045855,
0.6103467909434518,
2.9991974587299617
],
[
0.8486744240502531,
1.2361295774713494,
6.074246219403
],
[
1.2734971290736143,
1.8549015069405785,
... | [
[
3.0899941979948324,
0,
-0.4317241931668558
],
[
-0.12061806200802372,
4.325019777093617,
-0.8633037275788848
],
[
0,
0,
11.27392219
]
] | [
12,
12,
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.398217 | 0.5755 | 0.041341 | 71 | 71 | [
"Mg",
"Mn",
"O"
] |
mp-27036 | mp-27036 | CrP2O7 | # generated using pymatgen
data_CrP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15351868
_cell_length_b 5.15351868
_cell_length_c 4.54863986
_cell_angle_alpha 81.81704460
_cell_angle_beta 81.81704460
_cell_angle_gamma 100.13267244
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61609000
_cell_length_b 7.90331400
_cell_length_c 4.54863986
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.81120820
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.0978447829930019,
0.561140398727801,
4.473089139848994
],
[
2.4302291335184214,
1.298980625005011,
1.1036989075294126
],
[
1.2652360246623178,
3.3283848413714243,
2.9448435303776086
],
[
0.7985544277579414,
2.222176751388356,
3.8722512230810042
],
... | [
[
4.5023284154215375,
0,
-0.6474283092888363
],
[
-0.8714433063440361,
4.997732423051514,
-0.9066487613826893
],
[
0,
0,
5.15351868
]
] | [
24,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.415755 | 0.8532 | 0.066323 | 5 | 5 | [
"Cr",
"O",
"P"
] |
mp-1179655 | mp-1179655 | Sc | # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00053400
_cell_length_b 5.98840430
_cell_length_c 6.40144297
_cell_angle_alpha 57.74503238
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.67799168
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
... | # generated using pymatgen
data_Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00053400
_cell_length_b 6.40144297
_cell_length_c 8.80809869
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
_... | [
[
1.0010307271613268,
3.005947754478054,
2.0465954207747217
],
[
2.302701750177933,
2.587822863182246,
4.977971787069674
],
[
3.775969513597041,
2.169697971886438,
7.988112588544633
],
[
4.5838928444218,
0.4173381931454009,
5.762952410080395
],
[
1... | [
[
4.544645913515063,
0,
2.086033030881064
],
[
1.5714978707033072,
5.175645726364492,
2.5698388710153703
],
[
0,
0,
5.993514944434458
]
] | [
21,
21,
21,
21,
21,
21
] | [
1,
1,
1
] | 0.066264 | 0 | 0.066264 | 72 | 72 | [
"Sc"
] |
mp-570157 | mp-570157 | ZrBrN | # generated using pymatgen
data_ZrBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63901600
_cell_length_b 4.17167600
_cell_length_c 9.00388000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63901600
_cell_length_b 4.17167600
_cell_length_c 9.00388000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
-1.2772074151199584e-16,
2.085838,
0.8856666562000002
],
[
1.819508,
0,
8.1182133438
],
[
0,
0,
6.01046806296
],
[
1.8195079999999997,
2.085838,
2.9934119370400003
],
[
0,
0,
0.28852933459999996
],
[
1.8195079999999997,
2.0858... | [
[
3.639016,
0,
2.228254648223002e-16
],
[
-2.554414830239917e-16,
4.171676,
2.554414830239917e-16
],
[
0,
0,
9.00388
]
] | [
40,
40,
35,
35,
7,
7
] | [
1,
1,
1
] | -1.888793 | 1.7035 | 0.014323 | 59 | 59 | [
"Zr",
"Br",
"N"
] |
mp-1206394 | mp-1206394 | Eu(MgAs)2 | # generated using pymatgen
data_Eu(MgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41900784
_cell_length_b 4.41900784
_cell_length_c 7.31846600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(MgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41900784
_cell_length_b 4.41900784
_cell_length_c 7.31846600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.209504001153835,
1.2756576673694704,
2.6993064071100012
],
[
5.850845725287159e-17,
2.551315334738941,
4.61915959289
],
[
2.209504001153835,
1.2756576673694704,
5.439662090014001
],
[
5.850845725287159e-17,
2.551315334738941,
... | [
[
4.419008002307669,
0,
1.2518030863045898e-15
],
[
-2.2095040011538347,
3.8269730021084105,
2.7058619033315294e-16
],
[
0,
0,
7.318466
]
] | [
63,
12,
12,
33,
33
] | [
1,
1,
1
] | -0.954816 | 0 | 0 | 164 | 164 | [
"As",
"Eu",
"Mg"
] |
mp-8794 | mp-8794 | K4UO5 | # generated using pymatgen
data_K4UO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55850000
_cell_length_b 6.55987127
_cell_length_c 9.83636202
_cell_angle_alpha 101.65802948
_cell_angle_beta 108.82740203
_cell_angle_gamma 102.18484069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K4UO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55850000
_cell_length_b 6.55987127
_cell_length_c 9.83636202
_cell_angle_alpha 101.65802948
_cell_angle_beta 108.82740203
_cell_angle_gamma 102.18484069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0975003494016384,
4.883969548939903,
-1.3310196152239755
],
[
0.13678916267208055,
3.650704363698129,
5.659811658610518
],
[
3.149454729891172,
1.8155952691051216,
4.214467728852868
],
[
1.1433343890150596,
4.316970880450444,
2.17979289871315
],
[
... | [
[
6.207587631108423,
0,
-2.11654861794142
],
[
-1.914798512202191,
6.132566149555566,
-1.3255527744925621
],
[
0,
0,
9.83636202
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.638074 | 2.191 | 0 | 2 | 2 | [
"K",
"O",
"U"
] |
mp-1245699 | mp-1245699 | TiMnN2 | # generated using pymatgen
data_TiMnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99570400
_cell_length_b 7.10727600
_cell_length_c 4.12404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12404000
_cell_length_b 5.99570400
_cell_length_c 7.10727600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8570084100000006,
3.5358705027360005,
2.659848292068
],
[
1.7949884099999998,
2.459833497264,
4.4474277079319995
],
[
1.7949884099999995,
5.457685497264001,
6.2134862920680005
],
[
3.85700841,
0.538018502736,
0.8937897079320003
],
[
3.857004285... | [
[
4.12404,
0,
2.525246192777825e-16
],
[
-3.671309856117491e-16,
5.995704,
3.671309856117491e-16
],
[
0,
0,
7.107276
]
] | [
22,
22,
22,
22,
25,
25,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.125779 | 0 | 0.061811 | 62 | 62 | [
"Mn",
"N",
"Ti"
] |
mp-1184830 | mp-1184830 | HoTmPd2 | # generated using pymatgen
data_HoTmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91834203
_cell_length_b 4.91834203
_cell_length_c 4.91834203
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoTmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95558600
_cell_length_b 6.95558600
_cell_length_c 6.95558600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8396060949871504,
2.0079047256640656,
4.91834203
],
[
0,
0,
0
],
[
4.259409142480726,
3.0118570884960985,
7.377513045000001
],
[
1.4198030474935752,
1.0039523628320324,
2.4591710150000003
]
] | [
[
4.259409142480726,
0,
2.4591710150000003
],
[
1.4198030474935754,
4.015809451328131,
2.4591710150000003
],
[
0,
0,
4.91834203
]
] | [
67,
69,
46,
46
] | [
1,
1,
1
] | -0.927268 | 0 | 0.019025 | 225 | 225 | [
"Ho",
"Pd",
"Tm"
] |
mp-559634 | mp-559634 | Ni3(BiS)2 | # generated using pymatgen
data_Ni3(BiS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54970510
_cell_length_b 5.54970510
_cell_length_c 5.54970467
_cell_angle_alpha 63.23129321
_cell_angle_beta 63.23129321
_cell_angle_gamma 63.23129383
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ni3(BiS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81851586
_cell_length_b 5.81851586
_cell_length_c 13.25245816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
2.774852335
],
[
0.7693315358306906,
2.3549991960909917,
1.2497657575036505
],
[
4.016140059569206,
4.7099983921819835,
3.749297272510951
],
[
3.2468085237385154,
2.3549991960909917,
5.274383850007301
],
[
0,
0,
0
],
[
1.764... | [
[
4.954953975815649,
0,
2.4995315150073005
],
[
1.5386630716613812,
4.7099983921819835,
2.499531515007301
],
[
0,
0,
5.54970467
]
] | [
28,
28,
28,
83,
83,
16,
16
] | [
1,
1,
1
] | -0.389054 | 0 | 0.055147 | 166 | 166 | [
"Bi",
"Ni",
"S"
] |
mp-1103391 | mp-1103391 | Tb2Al | # generated using pymatgen
data_Tb2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13364700
_cell_length_b 6.57326700
_cell_length_c 9.44116000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tb2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13364700
_cell_length_b 6.57326700
_cell_length_c 9.44116000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.2834117499999997,
5.306683901571,
8.761641950160001
],
[
1.2834117499999997,
2.0200504015710004,
5.40009804984
],
[
3.85023525,
1.266583098429,
0.6795180498400003
],
[
3.8502352499999994,
4.5532165984290005,
4.0410619501600005
],
[
1.2834117499... | [
[
5.133647,
0,
3.143452183251206e-16
],
[
-4.024965195745463e-16,
6.573267,
4.024965195745463e-16
],
[
0,
0,
9.44116
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.282195 | 0 | 0 | 62 | 62 | [
"Al",
"Tb"
] |
mp-1207128 | mp-1207128 | Th3Pt5 | # generated using pymatgen
data_Th3Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27863491
_cell_length_b 7.27863491
_cell_length_c 3.88669200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000827
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th3Pt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27863491
_cell_length_b 7.27863491
_cell_length_c 3.88669200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.943346000000001,
2.2615633478913884,
1.305714642936093
],
[
1.9433460000000025,
6.30348221163774,
1.027889731826849
],
[
1.9433460000000016,
4.041918863746352,
-2.333602555089644
],
[
1.8619093616265164e-15,
4.863199561100633,
2.8077705116551233
],
... | [
[
3.886692,
0,
2.3799124585358124e-16
],
[
2.4133314689719074e-15,
6.30348221163774,
-3.639316545163352
],
[
0,
0,
7.278634910000001
]
] | [
90,
90,
90,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.234188 | 0 | 0 | 189 | 189 | [
"Pt",
"Th"
] |
mp-1224184 | mp-1224184 | HfZrB4 | # generated using pymatgen
data_HfZrB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16299300
_cell_length_b 3.52022900
_cell_length_c 5.47955300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfZrB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16299300
_cell_length_b 3.52022900
_cell_length_c 5.47955300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.5814965,
0,
2.7397765
],
[
-1.077759294278922e-16,
1.7601145,
3.662215411126
],
[
1.5814965,
1.7601145,
0.9055344901210002
],
[
1.5814965,
1.7601145,
4.574018509879
],
[
-1.077759294278922e-16,
1.7601145,
1.... | [
[
3.162993,
0,
1.9367746265877422e-16
],
[
-2.155518588557844e-16,
3.520229,
2.155518588557844e-16
],
[
0,
0,
5.479553
]
] | [
72,
40,
5,
5,
5,
5
] | [
1,
1,
1
] | -1.003824 | 0 | 0 | 47 | 47 | [
"B",
"Hf",
"Zr"
] |
mp-753307 | mp-753307 | LiNi4O4F | # generated using pymatgen
data_LiNi4O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78981425
_cell_length_b 10.78981425
_cell_length_c 10.78981425
_cell_angle_alpha 164.20672403
_cell_angle_beta 164.20672403
_cell_angle_gamma 22.40693818
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_LiNi4O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96474800
_cell_length_b 2.96474800
_cell_length_c 21.16839401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.7333427956378606,
1.767016126348174,
1.707100380237415
],
[
0.5749564751399823,
0.5861260485100899,
4.145274670428056
],
[
2.3051829599091196,
2.3499653239932146,
5.829907324728211
],
[
1.146796639411241,
1.1690752461551313,
... | [
[
2.9366348564342544,
0,
-0.4073161276067337
],
[
-0.05649542138515194,
2.9360913725033058,
-0.40731612723699906
],
[
0,
0,
10.78981425
]
] | [
3,
28,
28,
28,
28,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -1.543007 | 2.247 | 0.06465 | 139 | 139 | [
"F",
"Li",
"Ni",
"O"
] |
mp-555377 | mp-555377 | Li4WO5 | # generated using pymatgen
data_Li4WO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15544820
_cell_length_b 5.19143302
_cell_length_c 7.90342630
_cell_angle_alpha 102.37561601
_cell_angle_beta 108.70920124
_cell_angle_gamma 101.43211624
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li4WO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15544820
_cell_length_b 5.19143302
_cell_length_c 7.90342630
_cell_angle_alpha 102.37561601
_cell_angle_beta 108.70920124
_cell_angle_gamma 101.43211624
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9893045148944513,
1.8198858303296153,
1.7126963452318584
],
[
3.0906610702990043,
2.8184294703495727,
-0.9949337958266496
],
[
2.592298034445525,
0.9184603067993223,
4.526705584458996
],
[
1.134708655765489,
4.726632427588682,
5.693012457402773
],
... | [
[
5.04846881228206,
0,
-1.0448008395376684
],
[
-1.389525750375541,
4.726632427588682,
-1.6368081392321865
],
[
0,
0,
7.852221016403793
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.370661 | 3.8894 | 0 | 2 | 2 | [
"Li",
"O",
"W"
] |
mp-15968 | mp-15968 | Sm(CoSi)2 | # generated using pymatgen
data_Sm(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66802296
_cell_length_b 5.66802296
_cell_length_c 5.66802296
_cell_angle_alpha 139.53450745
_cell_angle_beta 139.53450745
_cell_angle_gamma 58.56076933
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92039600
_cell_length_b 3.92039600
_cell_length_c 9.88771599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.5448322912230696,
2.7332914593310584,
1.4782032128774776
],
[
2.633937433622091,
0.9110971531103527,
1.478203212667283
],
[
2.005466746786463,
2.299222909257611,
-0.2269222072361241
],
[
1.1733029780586979,
1.3451657031837991,
... | [
[
3.6784900048216014,
0,
-1.3558082674378145
],
[
-0.4997202799764409,
3.644388612441411,
-1.355808267017425
],
[
0,
0,
5.66802296
]
] | [
62,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.762515 | 0 | 0 | 139 | 139 | [
"Sm",
"Co",
"Si"
] |
mp-1188566 | mp-1188566 | VAg2AsO6 | # generated using pymatgen
data_VAg2AsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53573500
_cell_length_b 6.53735126
_cell_length_c 7.20619367
_cell_angle_alpha 91.66009481
_cell_angle_beta 116.08705779
_cell_angle_gamma 90.03554830
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_VAg2AsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53573500
_cell_length_b 6.53735126
_cell_length_c 7.20619367
_cell_angle_alpha 91.66009481
_cell_angle_beta 116.08705779
_cell_angle_gamma 90.03554830
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.6796224887330999,
0.5271080087681217,
4.868603847154612
],
[
5.093054105380673,
6.006775803264674,
-0.7257976598205287
],
[
0.6277438972948616,
2.5094164846169393,
1.3437150031990295
],
[
5.144932696818911,
4.024467327415856,
2.7990911841350536
],
... | [
[
5.869919598731195,
0,
-2.8739999816730015
],
[
-0.09724300461742238,
6.533883812032795,
-0.1893875009929154
],
[
0,
0,
7.20619367
]
] | [
23,
23,
47,
47,
47,
47,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.499435 | 1.6019 | 0.013668 | 2 | 2 | [
"Ag",
"As",
"O",
"V"
] |
mp-22899 | mp-22899 | LiI | # generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26081333
_cell_length_b 4.26081333
_cell_length_c 4.26081333
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiI... | # generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02570000
_cell_length_b 6.02570000
_cell_length_c 6.02570000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiI... | [
[
0,
0,
0
],
[
2.459981723042246,
1.7394697579581395,
4.26081333
]
] | [
[
3.689972584563369,
0,
2.1304066650000006
],
[
1.229990861521123,
3.478939515916279,
2.1304066650000006
],
[
0,
0,
4.26081333
]
] | [
3,
53
] | [
1,
1,
1
] | -1.38578 | 4.2403 | 0.036545 | 225 | 225 | [
"Li",
"I"
] |
mp-557993 | mp-557993 | BiO2 | # generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80898389
_cell_length_b 6.80898389
_cell_length_c 5.67722379
_cell_angle_alpha 73.40030009
_cell_angle_beta 73.40030009
_cell_angle_gamma 45.64056068
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.55203401
_cell_length_b 5.28161800
_cell_length_c 5.67722379
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.05585091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8069263097643805,
4.048235997936775,
-1.7713243177733888
],
[
3.3788232649162717,
1.3494119993122582,
4.909987337928829
],
[
-0.6824546875204235,
5.397647997249033,
1.782603644586905
],
[
2.092874787340326,
2.6988239986245164,
1.5693315100777199
],
... | [
[
4.8682042622010755,
0,
-2.0484325694314642
],
[
-0.6824546875204235,
5.397647997249033,
-1.6218883004130957
],
[
0,
0,
6.808983890000001
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.459764 | 1.0832 | 0 | 15 | 15 | [
"Bi",
"O"
] |
mp-20399 | mp-20399 | Ba2MnMoO6 | # generated using pymatgen
data_Ba2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88137151
_cell_length_b 5.88137067
_cell_length_c 10.18683375
_cell_angle_alpha 106.77865099
_cell_angle_beta 73.22134409
_cell_angle_gamma 119.99999968
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31751485
_cell_length_b 8.31751485
_cell_length_c 8.31751485
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.023815416068243,
0.6269562620995116,
6.791222475403965
],
[
5.1190770803412144,
3.1347813104975573,
3.3956111686654005
],
[
3.071446248204729,
1.8808687862985352,
10.186833690093753
],
[
7.166707912477701,
4.388693834696581,
6.791222383355189
],
[
... | [
[
5.6309842193301485,
0,
1.6978053347065287
],
[
2.559539109215795,
5.015650096796093,
1.6978057879344821
],
[
0,
0,
10.18683373611814
]
] | [
56,
56,
56,
56,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.629658 | 1.3696 | 0 | 225 | 225 | [
"Ba",
"Mn",
"Mo",
"O"
] |
mp-18746 | mp-18746 | BaEr2CoO5 | # generated using pymatgen
data_BaEr2CoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76780751
_cell_length_b 5.79234211
_cell_length_c 6.70253204
_cell_angle_alpha 115.62635734
_cell_angle_beta 106.32342739
_cell_angle_gamma 89.99847323
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaEr2CoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76780751
_cell_length_b 5.79234211
_cell_length_c 11.48428086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.7329491587977601,
5.172705027171977,
-2.501419963062269
],
[
0.22053114330930193,
3.6399187281103234,
0.7528565543066887
],
[
2.662377706073583,
1.5327862990616548,
2.386675294100107
],
[
1.4414453850735405,
2.5863525135859886,
-1.7803401472429776
]... | [
[
3.615847160639163,
0,
-1.059255749717746
],
[
-0.7329491587977601,
5.172705027171977,
-2.501426663279709
],
[
0,
0,
6.700217439171499
]
] | [
56,
68,
68,
27,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.165484 | 1.4506 | 0.009081 | 71 | 71 | [
"Ba",
"Er",
"Co",
"O"
] |
mp-11593 | mp-11593 | CeB2Ir3 | # generated using pymatgen
data_CeB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46924602
_cell_length_b 5.46924602
_cell_length_c 3.20494100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000026
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46924602
_cell_length_b 5.46924602
_cell_length_c 3.20494100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.2049410000000003,
1.5788353268192021,
2.7346230171645267
],
[
3.204941000000001,
3.157670653638405,
1.4329054648802407e-8
],
[
1.6024705000000008,
2.3682529902288034,
4.101934525746791
],
[
1.6024705000000008,
2.368252990228803... | [
[
3.204941,
0,
1.9624603685530585e-16
],
[
1.8134038539060297e-15,
4.736505980457608,
-2.734622988506418
],
[
0,
0,
5.46924602
]
] | [
58,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | -0.672606 | 0 | 0 | 191 | 191 | [
"Ce",
"B",
"Ir"
] |
mp-1209293 | mp-1209293 | PrSBr | # generated using pymatgen
data_PrSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16577800
_cell_length_b 7.05219600
_cell_length_c 7.12385133
_cell_angle_alpha 80.29336866
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PrSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05219600
_cell_length_b 7.16577800
_cell_length_c 7.12385133
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.70663134
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.1004258763995212,
2.243184247342715,
0.25316693674000007
],
[
4.75066412309187,
4.778681754475104,
6.912611063260001
],
[
1.22456612309187,
4.778681754475104,
3.836055936740001
],
[
4.626523876399522,
2.243184247342715,
3.3297220632600006
],
[
... | [
[
7.052196,
0,
4.318224629179884e-16
],
[
-1.2011060005086096,
7.02186600181782,
4.3621008644430574e-16
],
[
0,
0,
7.165778
]
] | [
59,
59,
59,
59,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.359257 | 2.8583 | 0 | 14 | 14 | [
"Br",
"Pr",
"S"
] |
mp-972241 | mp-972241 | Ti2ReTc | # generated using pymatgen
data_Ti2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40788730
_cell_length_b 4.40788730
_cell_length_c 4.40788730
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23369400
_cell_length_b 6.23369400
_cell_length_c 6.23369400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.272447459606266,
0.8997562273911865,
2.2039436499999994
],
[
3.817342378818799,
2.6992686821735594,
6.611830949999999
],
[
2.544894919212533,
1.7995124547823722,
4.407887299999999
],
[
0,
0,
0
]
] | [
[
3.817342378818799,
0,
2.2039436499999994
],
[
1.2724474596062656,
3.599024909564746,
2.2039436499999994
],
[
0,
0,
4.4078873
]
] | [
22,
22,
75,
43
] | [
1,
1,
1
] | -0.443951 | 0 | 0.003307 | 225 | 225 | [
"Ti",
"Re",
"Tc"
] |
mp-1039246 | mp-1039246 | MgCd | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49379097
_cell_length_b 5.49379097
_cell_length_c 6.08488794
_cell_angle_alpha 62.50878496
_cell_angle_beta 62.50878496
_cell_angle_gamma 57.52070517
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63215200
_cell_length_b 5.28664400
_cell_length_c 6.08488794
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.77402348
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
5.314368171878178,
1.502643218240434,
3.121433851813727
],
[
2.727228713288238,
3.0953660357763124,
8.424560030257007
],
[
3.2877601294244587,
2.2990046270083737,
5.4153829071961965
],
[
3.139864625524681,
0,
7.560470799272886
],
[
1.089141726580... | [
[
4.751381025017979,
0,
2.3179696124499825
],
[
1.7474709496112502,
4.598009254016747,
2.4467111399375785
],
[
0,
0,
6.028682304338339
]
] | [
12,
12,
12,
48,
48,
48
] | [
1,
1,
1
] | -0.072111 | 0 | 0.02682 | 5 | 5 | [
"Cd",
"Mg"
] |
mp-1291 | mp-1291 | ErIn3 | # generated using pymatgen
data_ErIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63438400
_cell_length_b 4.63438400
_cell_length_c 4.63438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63438400
_cell_length_b 4.63438400
_cell_length_c 4.63438400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
2.317192,
0,
2.317192
],
[
-1.4188708829049267e-16,
2.317192,
2.317192
],
[
2.317192,
2.317192,
2.8377417658098534e-16
]
] | [
[
4.634384,
0,
2.8377417658098534e-16
],
[
-2.8377417658098534e-16,
4.634384,
2.8377417658098534e-16
],
[
0,
0,
4.634384
]
] | [
68,
49,
49,
49
] | [
1,
1,
1
] | -0.376591 | 0 | 0 | 221 | 221 | [
"Er",
"In"
] |
mp-1185456 | mp-1185456 | Lu2PdAu | # generated using pymatgen
data_Lu2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91990049
_cell_length_b 4.91990049
_cell_length_c 4.91990049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95779000
_cell_length_b 6.95779000
_cell_length_c 6.95779000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4202529361438359,
1.0042704821474098,
2.4599502449999995
],
[
4.2607588084315084,
3.0128114464422318,
7.379850734999999
],
[
0,
0,
0
],
[
2.840505872287672,
2.0085409642948213,
4.919900489999999
]
] | [
[
4.260758808431508,
0,
2.4599502449999995
],
[
1.4202529361438367,
4.017081928589643,
2.459950244999999
],
[
0,
0,
4.91990049
]
] | [
71,
71,
46,
79
] | [
1,
1,
1
] | -0.933479 | 0 | 0.005937 | 225 | 225 | [
"Au",
"Lu",
"Pd"
] |
mp-1205913 | mp-1205913 | Ba2FeF6 | # generated using pymatgen
data_Ba2FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24925600
_cell_length_b 4.24925600
_cell_length_c 8.64745699
_cell_angle_alpha 104.22285547
_cell_angle_beta 104.22285547
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24925600
_cell_length_b 4.24925600
_cell_length_c 16.21732600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3380343153946614,
1.4269465150740388,
5.279015085953864
],
[
2.5163513897971765,
2.683549946292584,
1.280408179290527
],
[
0,
0,
0
],
[
0.47151856647323304,
0.5028493636083631,
1.8603032221556435
],
[
3.3828671387186047,
3.6076470977582593,... | [
[
4.11900556974145,
0,
-1.0440161253423788
],
[
-0.26461986454961284,
4.110496461366623,
-1.0440171080562892
],
[
0,
0,
8.64745649864306
]
] | [
56,
56,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.60501 | 3.6158 | 0.035028 | 139 | 139 | [
"Ba",
"F",
"Fe"
] |
mp-13072 | mp-13072 | PrGe3Rh | # generated using pymatgen
data_PrGe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98326152
_cell_length_b 5.98326152
_cell_length_c 5.98326152
_cell_angle_alpha 136.44679676
_cell_angle_beta 136.44679676
_cell_angle_gamma 63.29033166
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrGe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43944400
_cell_length_b 4.43944400
_cell_length_c 10.18726399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.009652563739925391,
0.011338434585433203,
0.024161742524136297
],
[
2.8904464702343216,
0.9739414144436542,
1.2519378812680935
],
[
0.5001464684468654,
3.008836350809987,
1.251937881205081
],
[
2.0075600245279572,
2.3581909042764697,
-0.958052702806716... | [
[
4.122633767028911,
0,
-1.6469832492736174
],
[
-0.6579662365459998,
4.069789872732665,
-1.6469832493996426
],
[
0,
0,
5.98326152
]
] | [
59,
32,
32,
32,
45
] | [
1,
1,
1
] | -0.703229 | 0 | 0 | 107 | 107 | [
"Ge",
"Pr",
"Rh"
] |
mp-1215728 | mp-1215728 | YV2BiO8 | # generated using pymatgen
data_YV2BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09269797
_cell_length_b 6.09269797
_cell_length_c 6.09269797
_cell_angle_alpha 106.20952708
_cell_angle_beta 106.20952708
_cell_angle_gamma 116.21229874
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YV2BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31554800
_cell_length_b 7.31554800
_cell_length_c 6.43812000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5636291749976925,
1.2082600685955656,
1.3455676010249378
],
[
-1.010105808904982,
3.6247802057866965,
1.345567601572609
],
[
1.2767616830463546,
2.416520137191131,
-1.7007813837012264
],
[
0,
0,
0
],
[
-2.0560358455443684,
3.641231874880694... | [
[
5.850496666949029,
0,
-1.7007813842488972
],
[
-3.29697330085632,
4.833040274382262,
-1.700781383153556
],
[
0,
0,
6.09269797
]
] | [
39,
23,
23,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.667564 | 2.9464 | 0.003571 | 119 | 119 | [
"Bi",
"O",
"V",
"Y"
] |
mp-1272524 | mp-1272524 | CrO | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09771967
_cell_length_b 6.35081440
_cell_length_c 6.11435226
_cell_angle_alpha 67.23150298
_cell_angle_beta 83.24314552
_cell_angle_gamma 108.94221711
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | # generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95919871
_cell_length_b 4.70049802
_cell_length_c 5.42383196
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.42925404
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO... | [
[
0.6622054913067495,
2.6796950938788555,
6.950780082135905
],
[
1.8445451963905963,
0.00019282158252343344,
2.6637620067147103
],
[
0.30770791892770727,
0.0017300380876408056,
5.539628681387742
],
[
2.1990661663890863,
2.6783346304910514,
4.07485368409743... | [
[
3.076204112538063,
0,
0.3644659269517773
],
[
0.7090187711382476,
5.356155070095373,
2.8222860928306486
],
[
0,
0,
6.11435226
]
] | [
24,
24,
24,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.92295 | 1.5811 | 0.049207 | 15 | 15 | [
"Cr",
"O"
] |
mp-1078450 | mp-1078450 | CeCdPt | # generated using pymatgen
data_CeCdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65664295
_cell_length_b 7.65664295
_cell_length_c 4.08151100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999093
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65664295
_cell_length_b 7.65664295
_cell_length_c 4.08151100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5010546242922125e-15,
3.920667858755989,
-2.263599057420612
],
[
1.037611050665908e-15,
2.7101800496794635,
1.5647226092012503
],
[
2.53866567495812e-15,
6.6308479084354515,
0.6988743488749368
],
[
2.0407555,
1.6530902761166844,
-0.9544122903683566
]... | [
[
4.081511,
0,
2.499204690917356e-16
],
[
2.53866567495812e-15,
6.6308479084354515,
-3.828322524672213
],
[
0,
0,
7.65664295
]
] | [
58,
58,
58,
48,
48,
48,
78,
78,
78
] | [
1,
1,
1
] | -0.776875 | 0 | 0.006623 | 189 | 189 | [
"Cd",
"Ce",
"Pt"
] |
mp-1218831 | mp-1218831 | Sr2FeRuO6 | # generated using pymatgen
data_Sr2FeRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61627198
_cell_length_b 5.61627198
_cell_length_c 5.61627198
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2FeRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94260800
_cell_length_b 7.94260800
_cell_length_c 7.94260800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.863834209242728,
3.4392501519226424,
8.424407969999997
],
[
1.6212780697475775,
1.1464167173075464,
2.808135990000001
],
[
0,
0,
0
],
[
3.2425561394951523,
2.2928334346150945,
5.61627198
],
[
4.850338690590148,
3.4297073791677746,
5.616... | [
[
4.863834209242728,
0,
2.808135989999999
],
[
1.621278069747575,
4.58566686923019,
2.808135989999999
],
[
0,
0,
5.616271979999999
]
] | [
38,
38,
26,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.292023 | 0 | 0 | 225 | 225 | [
"Fe",
"O",
"Ru",
"Sr"
] |
mp-7875 | mp-7875 | Ba(MgSi)2 | # generated using pymatgen
data_Ba(MgSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43914932
_cell_length_b 6.43914932
_cell_length_c 6.43914932
_cell_angle_alpha 137.49630801
_cell_angle_beta 137.49630801
_cell_angle_gamma 61.67530855
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(MgSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66797200
_cell_length_b 4.66797200
_cell_length_c 11.05760601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5941015398052755,
3.2253584581572214,
1.5275838751602233
],
[
3.098388599816998,
1.0751194860524071,
1.527583875621278
],
[
2.2607344729640158,
2.632976222298234,
-0.6262347047798836
],
[
1.4317556666582574,
1.6675017219113948,... | [
[
4.350532129822859,
0,
-1.6919907841481945
],
[
-0.6580419902005858,
4.300477944209629,
-1.6919907850703042
],
[
0,
0,
6.43914932
]
] | [
56,
12,
12,
14,
14
] | [
1,
1,
1
] | -0.307301 | 0 | 0 | 139 | 139 | [
"Ba",
"Mg",
"Si"
] |
mp-1105120 | mp-1105120 | SmPO4 | # generated using pymatgen
data_SmPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35834707
_cell_length_b 7.07333728
_cell_length_c 7.07333728
_cell_angle_alpha 119.98053729
_cell_angle_beta 90.00756899
_cell_angle_gamma 89.99243101
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07333728
_cell_length_b 7.07333728
_cell_length_c 6.35834707
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1187008596272743,
3.639158674985675,
8.469198962384626
],
[
4.2399703402882984,
0.6096623927556756,
3.224295287284155
],
[
0.0002805244226376962,
3.6765939775778516,
4.949822072024015
],
[
5.2966832892559115,
3.612071690900566,
8.474696032597329
],
... | [
[
6.358347014518929,
0,
0.0008399617852899663
],
[
0.0004674822691125212,
6.126890767950425,
3.53458761041539
],
[
0,
0,
7.07333728
]
] | [
62,
62,
62,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.458153 | 5.372 | 0.01134 | 154 | 154 | [
"O",
"P",
"Sm"
] |
mp-1185027 | mp-1185027 | LaYbAu2 | # generated using pymatgen
data_LaYbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21630693
_cell_length_b 5.21630693
_cell_length_c 5.21630693
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaYbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37697201
_cell_length_b 7.37697201
_cell_length_c 7.37697201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.01163621021121,
2.1295483867073024,
5.21630693
],
[
0,
0,
0
],
[
1.5058181051056048,
1.0647741933536503,
2.608153465
],
[
4.517454315316815,
3.1943225800609527,
7.824460395000001
]
] | [
[
4.517454315316815,
0,
2.6081534650000004
],
[
1.5058181051056043,
4.259096773414603,
2.6081534650000004
],
[
0,
0,
5.21630693
]
] | [
57,
70,
79,
79
] | [
1,
1,
1
] | -0.901309 | 0 | 0 | 225 | 225 | [
"Au",
"La",
"Yb"
] |
mp-1205528 | mp-1205528 | SmSiOs2C | # generated using pymatgen
data_SmSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89801876
_cell_length_b 5.89801876
_cell_length_c 7.18278100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.05094890
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmSiOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93265400
_cell_length_b 11.12118401
_cell_length_c 7.18278100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.391687665464945e-15,
5.032669397872561,
5.387085750000001
],
[
1.9663270007656872,
0.5279226047267814,
1.7956952499999999
],
[
1.9663270007656877,
2.57394243208321,
5.387085750000002
],
[
6.290438848036909e-16,
2.986649570516133,
1.7956952499999999
]... | [
[
3.9326540015313736,
0,
1.1140302108333488e-15
],
[
-1.9663270007656857,
5.560592002599343,
3.6114948978725206e-16
],
[
0,
0,
7.182781
]
] | [
62,
62,
14,
14,
76,
76,
76,
76,
6,
6
] | [
1,
1,
1
] | -0.497682 | 0 | 0 | 63 | 63 | [
"C",
"Os",
"Si",
"Sm"
] |
mp-980749 | mp-980749 | VFeRu2 | # generated using pymatgen
data_VFeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25202541
_cell_length_b 4.25202541
_cell_length_c 4.25202541
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VFeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01327200
_cell_length_b 6.01327200
_cell_length_c 6.01327200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.4549080150646283,
1.7358821046414064,
4.25202541
],
[
3.6823620225969425,
2.6038231569621093,
6.378038114999999
],
[
1.2274540075323155,
0.8679410523207021,
2.1260127050000004
]
] | [
[
3.6823620225969433,
0,
2.1260127049999995
],
[
1.2274540075323137,
3.4717642092828127,
2.1260127049999995
],
[
0,
0,
4.25202541
]
] | [
23,
26,
44,
44
] | [
1,
1,
1
] | -0.106925 | 0 | 0.01431 | 225 | 225 | [
"V",
"Fe",
"Ru"
] |
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