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-862710 | mp-862710 | Sc2CdTc | # generated using pymatgen
data_Sc2CdTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76858247
_cell_length_b 4.76858247
_cell_length_c 4.76858247
_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_Sc2CdTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74379400
_cell_length_b 6.74379400
_cell_length_c 6.74379400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.376571186353715,
0.9733828206567223,
2.3842912350000005
],
[
4.129713559061146,
2.9201484619701685,
7.152873705000001
],
[
2.7531423727074302,
1.9467656413134464,
4.768582470000001
],
[
0,
0,
0
]
] | [
[
4.129713559061146,
0,
2.3842912350000005
],
[
1.3765711863537144,
3.893531282626891,
2.3842912350000005
],
[
0,
0,
4.76858247
]
] | [
21,
21,
48,
43
] | [
1,
1,
1
] | -0.213102 | 0 | 0.046368 | 225 | 225 | [
"Sc",
"Cd",
"Tc"
] |
mp-753140 | mp-753140 | Li3Ti2(FeO4)2 | # generated using pymatgen
data_Li3Ti2(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98514787
_cell_length_b 5.99895181
_cell_length_c 5.96200542
_cell_angle_alpha 60.38128789
_cell_angle_beta 60.43875146
_cell_angle_gamma 90.93464016
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Ti2(FeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41070008
_cell_length_b 5.96839045
_cell_length_c 5.96200542
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.85655663
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.7320151637161296,
2.448384229106738,
0.0489269250450165
],
[
2.5929620205663193,
0,
1.5218852810259595
],
[
1.7320151637161296,
2.448384229106738,
3.0415008600450166
],
[
2.592962020566319,
0,
-1.47068865397404
],
[
0,
0,
0
],
[
... | [
[
5.185924041132639,
0,
-2.9413773079480805
],
[
-1.7218937137003785,
4.896768458213477,
-2.9459167119618863
],
[
0,
0,
5.98514787
]
] | [
3,
3,
3,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.549457 | 0.522 | 0.077953 | 12 | 12 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-973585 | mp-973585 | LuIO | # generated using pymatgen
data_LuIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86016700
_cell_length_b 3.86016700
_cell_length_c 9.89424100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | # generated using pymatgen
data_LuIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86016700
_cell_length_b 3.86016700
_cell_length_c 9.89424100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | [
[
-1.1818352901810602e-16,
1.9300835,
3.8928594387269997
],
[
1.9300835,
0,
6.001381561273
],
[
1.9300835,
0,
1.9654711861679999
],
[
-1.1818352901810602e-16,
1.9300835,
7.928769813831999
],
[
0,
0,
4.9471205
],
[
1.9300834999999998... | [
[
3.860167,
0,
2.3636705803621205e-16
],
[
-2.3636705803621205e-16,
3.860167,
2.3636705803621205e-16
],
[
0,
0,
9.894241
]
] | [
71,
71,
53,
53,
8,
8
] | [
1,
1,
1
] | -3.093592 | 3.3021 | 0 | 129 | 129 | [
"I",
"Lu",
"O"
] |
mp-1187151 | mp-1187151 | SrCa3 | # generated using pymatgen
data_SrCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62572800
_cell_length_b 5.62572800
_cell_length_c 5.62572800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62572800
_cell_length_b 5.62572800
_cell_length_c 5.62572800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
-1.72238244701841e-16,
2.812864,
2.812864
],
[
2.812864,
0,
2.812864
],
[
2.812864,
2.812864,
3.44476489403682e-16
]
] | [
[
5.625728,
0,
3.44476489403682e-16
],
[
-3.44476489403682e-16,
5.625728,
3.44476489403682e-16
],
[
0,
0,
5.625728
]
] | [
38,
20,
20,
20
] | [
1,
1,
1
] | 0.018743 | 0 | 0.018743 | 221 | 221 | [
"Ca",
"Sr"
] |
mp-1221876 | mp-1221876 | Mn3Cr3P2 | # generated using pymatgen
data_Mn3Cr3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73805547
_cell_length_b 6.73805547
_cell_length_c 8.99605149
_cell_angle_alpha 48.28549278
_cell_angle_beta 48.28549278
_cell_angle_gamma 38.35536571
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3Cr3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.72824601
_cell_length_b 4.42688600
_cell_length_c 8.99605149
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.79053458
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.167474331426974,
3.874114398578625,
2.163416042059224
],
[
3.297771326499186,
2.4899548034206016,
7.556371325248851
],
[
0.8651643958062337,
2.0429171263953685,
4.429391912391604
],
[
5.503989396241129,
4.32115207560386,
4.5636938498699005
],
[
... | [
[
4.182647295922894,
0,
1.4500969889583164
],
[
2.082751747301804,
6.364069201999228,
0.7497732110932758
],
[
0,
0,
6.757244456301813
]
] | [
25,
25,
25,
25,
25,
25,
24,
24,
24,
24,
24,
24,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.368366 | 0 | 0.00559 | 5 | 5 | [
"Cr",
"Mn",
"P"
] |
mp-1112122 | mp-1112122 | Cs2RbSbCl6 | # generated using pymatgen
data_Cs2RbSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20137659
_cell_length_b 8.20137659
_cell_length_c 8.20137659
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2RbSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.59849800
_cell_length_b 11.59849800
_cell_length_c 11.59849800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3675334909809984,
1.6740989861589233,
4.100688294999999
],
[
7.102600472942995,
5.02229695847677,
12.302064885
],
[
4.735066981961997,
3.3481979723178457,
8.201376589999999
],
[
0,
0,
0
],
[
3.455632943167937,
5.157590942142189,
5.98533... | [
[
7.102600472942994,
0,
4.100688294999999
],
[
2.3675334909809997,
6.696395944635693,
4.100688294999999
],
[
0,
0,
8.20137659
]
] | [
55,
55,
37,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.9218 | 3.5021 | 0.024543 | 225 | 225 | [
"Cl",
"Cs",
"Rb",
"Sb"
] |
mp-1102812 | mp-1102812 | HPb2IO2 | # generated using pymatgen
data_HPb2IO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28236200
_cell_length_b 8.15387286
_cell_length_c 9.97037482
_cell_angle_alpha 108.33607002
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.22420361
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_HPb2IO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.73543600
_cell_length_b 4.28236200
_cell_length_c 9.97037482
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.02810863
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1411831411442024,
2.861707140439186,
7.585842104007616
],
[
-0.0000021412398422295004,
4.576108850784192,
-0.18059492655795067
],
[
2.141178858787187,
2.474033295344641,
4.627359551442285
],
[
0.000002141117172903407,
4.963782695878737,
2.7778876260073... | [
[
4.282362,
0,
2.6221904580451287e-16
],
[
-2.1411810000956395,
7.437815991223378,
-2.565127642550334
],
[
0,
0,
9.97037482
]
] | [
1,
1,
82,
82,
82,
82,
53,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.256086 | 2.3274 | 0.057199 | 12 | 12 | [
"H",
"I",
"O",
"Pb"
] |
mp-568664 | mp-568664 | CaAgBi | # generated using pymatgen
data_CaAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90645640
_cell_length_b 4.90645640
_cell_length_c 7.84293700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000539
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90645640
_cell_length_b 4.90645640
_cell_length_c 7.84293700
_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,
7.663741575424
],
[
0,
0,
3.7422730754240003
],
[
2.4532280001359332,
1.4163720001174358,
5.191255686174001
],
[
-9.217240304438403e-16,
2.8327440002348725,
1.2697871861740007
],
[
-9.217240304438403e-16,
2.8327440002348725,
5.97063... | [
[
4.9064560002718665,
0,
1.3898858659569292e-15
],
[
-2.4532280001359346,
4.249116000352308,
3.0043380627080225e-16
],
[
0,
0,
7.842937
]
] | [
20,
20,
47,
47,
83,
83
] | [
1,
1,
1
] | -0.558726 | 0 | 0 | 186 | 186 | [
"Ag",
"Bi",
"Ca"
] |
mp-12919 | mp-12919 | LaPIr | # generated using pymatgen
data_LaPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77393014
_cell_length_b 7.77393014
_cell_length_c 7.77393014
_cell_angle_alpha 148.87848650
_cell_angle_beta 148.87848650
_cell_angle_gamma 44.59019855
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaPIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17087000
_cell_length_b 4.17087000
_cell_length_c 14.38553600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9522774595526062,
1.019496210012141,
2.827969374923957
],
[
0.016675196013788154,
0.018022520516169496,
0.05988216045517213
],
[
1.0789168923701158,
3.3374110702453237,
3.874489656646644
],
[
2.161307774069841,
2.335937380749353,
-0.01247541330023408
... | [
[
4.017993145238544,
0,
-1.1188778554780932
],
[
-0.31157038156035904,
4.005894757983884,
-1.1188778556905825
],
[
0,
0,
7.77393014
]
] | [
57,
57,
15,
15,
77,
77
] | [
1,
1,
1
] | -1.195111 | 0 | 0 | 109 | 109 | [
"Ir",
"La",
"P"
] |
mp-9251 | mp-9251 | TlTe3Pt2 | # generated using pymatgen
data_TlTe3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06862729
_cell_length_b 8.06862729
_cell_length_c 6.06065300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999417
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlTe3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06862729
_cell_length_b 8.06862729
_cell_length_c 6.06065300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8852752074040011,
2.3292122057702147,
4.034313407996388
],
[
4.175377792596002,
4.658424411540428,
-4.7400722769605514e-7
],
[
4.727145702369001,
1.1854315892168974,
2.0532275001790907
],
[
4.727145702369001,
1.1854315892168974,
6.0153995485792
],
... | [
[
6.060653,
0,
3.711079648596402e-16
],
[
2.6752646832511312e-15,
6.987636617310641,
-4.0343143560108405
],
[
0,
0,
8.06862729
]
] | [
81,
81,
52,
52,
52,
52,
52,
52,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.642505 | 0.11 | 0 | 164 | 164 | [
"Tl",
"Te",
"Pt"
] |
mp-981393 | mp-981393 | Lu2HgAu | # generated using pymatgen
data_Lu2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07856252
_cell_length_b 5.07856252
_cell_length_c 5.07856252
_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_Lu2HgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18217199
_cell_length_b 7.18217199
_cell_length_c 7.18217199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.466054719009172,
1.0366572334019242,
2.5392812600000005
],
[
4.398164157027515,
3.1099717002057723,
7.617843779999999
],
[
0,
0,
0
],
[
2.932109438018343,
2.073314466803849,
5.07856252
]
] | [
[
4.398164157027517,
0,
2.5392812599999997
],
[
1.466054719009171,
4.146628933607697,
2.53928126
],
[
0,
0,
5.078562519999999
]
] | [
71,
71,
80,
79
] | [
1,
1,
1
] | -0.677247 | 0 | 0.010916 | 225 | 225 | [
"Lu",
"Hg",
"Au"
] |
mp-7104 | mp-7104 | CsCaF3 | # generated using pymatgen
data_CsCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58190000
_cell_length_b 4.58190000
_cell_length_c 4.58190000
_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_CsCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58190000
_cell_length_b 4.58190000
_cell_length_c 4.58190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.29095,
2.29095,
2.2909500000000005
],
[
0,
0,
0
],
[
0,
0,
2.29095
],
[
-1.4028022922533143e-16,
2.29095,
1.4028022922533143e-16
],
[
2.29095,
0,
1.4028022922533143e-16
]
] | [
[
4.5819,
0,
2.8056045845066287e-16
],
[
-2.8056045845066287e-16,
4.5819,
2.8056045845066287e-16
],
[
0,
0,
4.5819
]
] | [
55,
20,
9,
9,
9
] | [
1,
1,
1
] | -3.722838 | 7.2341 | 0 | 221 | 221 | [
"Cs",
"Ca",
"F"
] |
mp-1187361 | mp-1187361 | TbMg3 | # generated using pymatgen
data_TbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70313148
_cell_length_b 6.70313148
_cell_length_c 5.18546200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999490
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70313148
_cell_length_b 6.70313148
_cell_length_c 5.18546200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.889096500000001,
1.9350274816386772,
3.351565567759741
],
[
1.2963655000000016,
3.8700549632773544,
-3.44480519196983e-7
],
[
3.8890965000000017,
4.859121040187183,
-1.7131130417311804
],
[
3.889096500000001,
1.8919228094576943,
-1.68403435562713e-7
... | [
[
5.185462,
0,
3.175179720200116e-16
],
[
2.2225156943295843e-15,
5.805082444916031,
-3.3515662567207785
],
[
0,
0,
6.70313148
]
] | [
65,
65,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.068331 | 0 | 0.011182 | 194 | 194 | [
"Mg",
"Tb"
] |
mp-1209282 | mp-1209282 | Rb3ScF6 | # generated using pymatgen
data_Rb3ScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53651500
_cell_length_b 6.53651500
_cell_length_c 9.46651600
_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_Rb3ScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53651500
_cell_length_b 6.53651500
_cell_length_c 9.46651600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.0012305430821652e-16,
3.2682575,
2.366629
],
[
-2.0012305430821652e-16,
3.2682575,
7.099887000000001
],
[
3.2682575,
0,
2.366629
],
[
3.2682575,
0,
7.099887000000001
],
[
0,
0,
4.733258
],
[
3.2682575,
3.2682575,
4.0024... | [
[
6.536515,
0,
4.0024610861643304e-16
],
[
-4.0024610861643304e-16,
6.536515,
4.0024610861643304e-16
],
[
0,
0,
9.466516
]
] | [
37,
37,
37,
37,
37,
37,
21,
21,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.546581 | 6.242 | 0 | 128 | 128 | [
"F",
"Rb",
"Sc"
] |
mp-971941 | mp-971941 | Zn3Ni | # generated using pymatgen
data_Zn3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71843575
_cell_length_b 4.71843575
_cell_length_c 4.71843575
_cell_angle_alpha 134.40306642
_cell_angle_beta 134.40306642
_cell_angle_gamma 66.45912788
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65670200
_cell_length_b 3.65670200
_cell_length_c 7.89376999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.3793671553999176,
0.8294967012427681,
0.9422790627965272
],
[
0.3960679746431825,
2.4884901037283047,
0.9422790625576787
],
[
1.3877175650215505,
1.6589934024855362,
-1.4169388123228972
],
[
0,
0,
0
]
] | [
[
3.371016745778285,
0,
-1.4169388120840487
],
[
-0.5955816157351849,
3.3179868049710723,
-1.4169388125617455
],
[
0,
0,
4.71843575
]
] | [
30,
30,
30,
28
] | [
1,
1,
1
] | -0.16912 | 0 | 0.028257 | 139 | 139 | [
"Ni",
"Zn"
] |
mp-3494 | mp-3494 | CeGa3Pd2 | # generated using pymatgen
data_CeGa3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39963381
_cell_length_b 5.39963381
_cell_length_c 4.31960400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999772
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeGa3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39963381
_cell_length_b 5.39963381
_cell_length_c 4.31960400
_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
],
[
2.159802,
1.6194885993058747e-16,
2.6998169049999996
],
[
2.159802000000001,
2.3381100790142675,
1.3499083594584023
],
[
2.159802000000001,
2.338110079014268,
4.049725264458402
],
[
5.967743375439761e-16,
1.5587400526761783,
... | [
[
4.319604,
0,
2.644994606092052e-16
],
[
1.7903230126319284e-15,
4.676220158028536,
-2.6998170910831965
],
[
0,
0,
5.39963381
]
] | [
58,
31,
31,
31,
46,
46
] | [
1,
1,
1
] | -0.726809 | 0 | 0 | 191 | 191 | [
"Ce",
"Ga",
"Pd"
] |
mp-755188 | mp-755188 | LiFe2F5 | # generated using pymatgen
data_LiFe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45043218
_cell_length_b 6.45043218
_cell_length_c 5.46987241
_cell_angle_alpha 88.94806282
_cell_angle_beta 88.94806282
_cell_angle_gamma 48.77996473
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74953800
_cell_length_b 5.32735000
_cell_length_c 5.46987241
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.15502887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4031919845586063,
2.7343805017792575,
2.075054315913448
],
[
-0.04553133770303416,
5.468761003558515,
3.124796147140807
],
[
4.093471115017924,
2.9438340482155487,
-0.6968238593720164
],
[
1.6531377187856093,
0.20945354643629113,
0.4701781768132139
]... | [
[
4.8519153068202465,
0,
-2.1999036053139114
],
[
-0.04553133770303416,
5.468761003558515,
-0.10041994285919291
],
[
0,
0,
6.45043218
]
] | [
3,
3,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.656794 | 3.2456 | 0.078813 | 15 | 15 | [
"F",
"Fe",
"Li"
] |
mp-1218953 | mp-1218953 | SnGe4Te4Se | # generated using pymatgen
data_SnGe4Te4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.33123992
_cell_length_b 18.33123992
_cell_length_c 18.33123925
_cell_angle_alpha 13.22800837
_cell_angle_beta 13.22800837
_cell_angle_gamma 13.22800692
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_SnGe4Te4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22278219
_cell_length_b 4.22278219
_cell_length_c 54.50516920
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5528635644406443,
1.4871073262217227,
14.64585835999638
],
[
5.030805581479884,
2.930570964004925,
11.606622165077336
],
[
1.2695885592008391,
0.7395673133391797,
7.381947078115394
],
[
3.773387623951223,
2.1980933326853127,
4.119712362896284
],
[
... | [
[
4.194678337381654,
0,
0.48637918749172726
],
[
2.0691413600855575,
3.648832742957973,
0.48637918749172726
],
[
0,
0,
18.33123925
]
] | [
50,
32,
32,
32,
32,
52,
52,
52,
52,
34
] | [
1,
1,
1
] | -0.386367 | 0.6235 | 0 | 160 | 160 | [
"Ge",
"Se",
"Sn",
"Te"
] |
mp-404 | mp-404 | MnTe | # generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22004683
_cell_length_b 4.22004683
_cell_length_c 5.94606800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001302
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22004683
_cell_length_b 4.22004683
_cell_length_c 5.94606800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
2.973034
],
[
0,
0,
0
],
[
2.1100229997532205,
1.2182226665609337,
4.459551000000001
],
[
-5.2624741599603e-16,
2.4364453331218674,
1.4865170000000008
]
] | [
[
4.220045999506442,
0,
1.1954417380033747e-15
],
[
-2.110022999753221,
3.6546679996828004,
2.584033421305718e-16
],
[
0,
0,
5.946068
]
] | [
25,
25,
52,
52
] | [
1,
1,
1
] | -0.293162 | 0 | 0.010232 | 194 | 194 | [
"Mn",
"Te"
] |
mp-1215681 | mp-1215681 | YUAs2 | # generated using pymatgen
data_YUAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11639000
_cell_length_b 4.11639000
_cell_length_c 5.80106100
_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_YUAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11639000
_cell_length_b 4.11639000
_cell_length_c 5.80106100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.058195,
2.058195,
2.5205619187710867e-16
],
[
0,
0,
2.9005305
],
[
0,
0,
0
],
[
2.058195,
2.058195,
2.9005305000000003
]
] | [
[
4.11639,
0,
2.5205619187710867e-16
],
[
-2.5205619187710867e-16,
4.11639,
2.5205619187710867e-16
],
[
0,
0,
5.801061
]
] | [
39,
92,
33,
33
] | [
1,
1,
1
] | -1.134169 | 0 | 0.000763 | 123 | 123 | [
"As",
"U",
"Y"
] |
mp-12637 | mp-12637 | Ba2NdNbO6 | # generated using pymatgen
data_Ba2NdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16532342
_cell_length_b 6.16532342
_cell_length_c 6.16532342
_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_Ba2NdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71908400
_cell_length_b 8.71908400
_cell_length_c 8.71908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.339326704267155,
3.7754741195577255,
9.247985129999998
],
[
1.779775568089052,
1.258491373185909,
3.0826617099999982
],
[
3.5595511361781025,
2.5169827463718173,
6.165323419999998
],
[
0,
0,
0
],
[
5.465804675237835,
3.8649075505018096,
... | [
[
5.339326704267156,
0,
3.082661709999999
],
[
1.7797755680890506,
5.033965492743634,
3.08266171
],
[
0,
0,
6.165323419999998
]
] | [
56,
56,
60,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.358782 | 2.856 | 0.01558 | 225 | 225 | [
"Ba",
"Nb",
"Nd",
"O"
] |
mp-1102447 | mp-1102447 | ReTe2 | # generated using pymatgen
data_ReTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09984167
_cell_length_b 7.25039624
_cell_length_c 7.75133479
_cell_angle_alpha 73.92062788
_cell_angle_beta 76.09526259
_cell_angle_gamma 61.10476220
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_ReTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09984167
_cell_length_b 7.25039624
_cell_length_c 7.75133479
_cell_angle_alpha 73.92062788
_cell_angle_beta 76.09526259
_cell_angle_gamma 61.10476220
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
9.002303638458566,
4.375632013013524,
6.945565093899881
],
[
1.001573396234192,
1.857390991017091,
4.520053653616339
],
[
6.0848820373852615,
4.2296733133281395,
6.137364780831798
],
[
3.9189949973074953,
2.003349690702476,
5.328253966684423
],
[
... | [
[
6.891792278860452,
0,
1.7061509089490998
],
[
3.1120847558323055,
6.233023004030615,
2.0081330485671214
],
[
0,
0,
7.75133479
]
] | [
75,
75,
75,
75,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.37809 | 0.6617 | 0.058174 | 2 | 2 | [
"Re",
"Te"
] |
mp-972530 | mp-972530 | Sm2AgRh | # generated using pymatgen
data_Sm2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08697851
_cell_length_b 5.08697851
_cell_length_c 5.08697851
_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_Sm2AgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19407400
_cell_length_b 7.19407400
_cell_length_c 7.19407400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.405452618165512,
3.1151254205008634,
7.630467765000001
],
[
1.4684842060551704,
1.0383751401669536,
2.5434892549999994
],
[
2.9369684121103417,
2.076750280333909,
5.08697851
],
[
0,
0,
0
]
] | [
[
4.405452618165512,
0,
2.5434892550000003
],
[
1.4684842060551708,
4.153500560667818,
2.5434892550000003
],
[
0,
0,
5.08697851
]
] | [
62,
62,
47,
45
] | [
1,
1,
1
] | -0.491871 | 0 | 0.021457 | 225 | 225 | [
"Sm",
"Ag",
"Rh"
] |
mp-979912 | mp-979912 | Yb5Sn3 | # generated using pymatgen
data_Yb5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34296249
_cell_length_b 9.34296249
_cell_length_c 6.68429300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000344
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34296249
_cell_length_b 9.34296249
_cell_length_c 6.68429300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0651918724452743e-15,
5.3941617216483415,
3.238618410984481e-7
],
[
3.342146500000001,
2.6970808608241703,
4.671481406930921
],
[
1.032595936222637e-15,
2.6970808608241703,
4.671481406930921
],
[
3.3421465000000024,
5.3941617216483415,
3.23861841098448... | [
[
6.684293,
0,
4.09294901350653e-16
],
[
3.0977878086679115e-15,
8.091242582472512,
-4.671480759207239
],
[
0,
0,
9.34296249
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.598182 | 0 | 0.050974 | 193 | 193 | [
"Sn",
"Yb"
] |
mp-10495 | mp-10495 | NdCuS2 | # generated using pymatgen
data_NdCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20357000
_cell_length_b 6.51151000
_cell_length_c 6.88912755
_cell_angle_alpha 82.45615546
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51151000
_cell_length_b 7.20357000
_cell_length_c 6.88912755
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.54384454
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5196905890062454,
5.462186296658482,
0.36106453911000064
],
[
4.635162410675383,
4.782063709265206,
3.962849539110001
],
[
5.087381410781507,
1.3673137072906423,
6.84250546089
],
[
0.9719095891123695,
2.0474362946839197,
3.240720460890001
],
[
... | [
[
6.51151,
0,
3.9871499395579913e-16
],
[
-0.9044380002122482,
6.829500003949124,
4.218374001512674e-16
],
[
0,
0,
7.20357
]
] | [
60,
60,
60,
60,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.628393 | 1.3936 | 0 | 14 | 14 | [
"Cu",
"Nd",
"S"
] |
mp-568661 | mp-568661 | Cd(InSe2)2 | # generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37051270
_cell_length_b 7.37051270
_cell_length_c 7.37051270
_cell_angle_alpha 132.91162529
_cell_angle_beta 132.91162529
_cell_angle_gamma 68.79296909
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88839400
_cell_length_b 5.88839400
_cell_length_c 12.16353000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.186647303981555,
2.6500056684527924,
-2.3521554947104955
],
[
0.5808716423481597,
3.975008502679189,
1.3331008553346124
],
[
3.7924229656149486,
1.325002834226396,
1.333100855244394
],
[
1.4970093573680279,
1.8142309807021402,
0.11964393601206846
],
... | [
[
5.398198627248345,
0,
-2.3521554948007157
],
[
-1.0249040192852352,
5.300011336905585,
-2.3521554946202783
],
[
0,
0,
7.3705127
]
] | [
48,
49,
49,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.839114 | 1.2261 | 0.002655 | 121 | 121 | [
"Cd",
"In",
"Se"
] |
mp-761572 | mp-761572 | Li2TiCoO4 | # generated using pymatgen
data_Li2TiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24924995
_cell_length_b 5.24931644
_cell_length_c 5.75465200
_cell_angle_alpha 90.00002829
_cell_angle_beta 89.99996939
_cell_angle_gamma 113.52187978
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2TiCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06914086
_cell_length_b 4.06914086
_cell_length_c 8.78090466
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5296917962210674,
4.813077884939788,
1.4386787555061262
],
[
-1.0474879315192,
2.406543755547779,
4.3159760884996805
],
[
1.5771692291073873,
2.4065341293920093,
5.754651893741262
],
[
0,
0,
2.877326
],
[
2.624635127762248,
0.00000481307788... | [
[
5.249316439999362,
0,
0.000002591869130252137
],
[
-2.0949716730950536,
4.813077884939788,
-0.000002804387030065135
],
[
0,
0,
5.754652
]
] | [
3,
3,
3,
3,
22,
22,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.499707 | 0.2076 | 0.057854 | 119 | 119 | [
"Co",
"Li",
"O",
"Ti"
] |
mp-1210237 | mp-1210237 | NaEuCu2F8 | # generated using pymatgen
data_NaEuCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47470644
_cell_length_b 6.47470644
_cell_length_c 6.47470644
_cell_angle_alpha 129.44127665
_cell_angle_beta 129.44127665
_cell_angle_gamma 74.30156966
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaEuCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52981600
_cell_length_b 5.52981600
_cell_length_c 10.32131600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9425342239452035,
2.4371579846322926,
-2.361409376029944
],
[
0,
0,
0
],
[
3.4713976460252414,
1.218578992316146,
0.8759438440123981
],
[
0.41367080186516597,
3.6557369769484382,
0.8759438439277154
],
[
1.1626457524764173,
4.645471708823581... | [
[
5.000261068105279,
0,
-2.3614093759452603
],
[
-1.1151926202148716,
4.874315969264584,
-2.361409376114627
],
[
0,
0,
6.47470644
]
] | [
11,
63,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.723602 | 0 | 0.00469 | 97 | 97 | [
"Cu",
"Eu",
"F",
"Na"
] |
mp-10390 | mp-10390 | Ta2O5 | # generated using pymatgen
data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92842192
_cell_length_b 6.92842192
_cell_length_c 5.59861841
_cell_angle_alpha 77.70871702
_cell_angle_beta 77.70871702
_cell_angle_gamma 41.68230117
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.95019599
_cell_length_b 4.92996400
_cell_length_c 5.59861841
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.16673937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3805387511710423,
1.2580665073830017,
4.514552913725209
],
[
1.6625657238190352,
1.467652492740498,
0.9538027599345559
],
[
3.7731409408200123,
4.193371492863998,
-0.531948682923486
],
[
2.491113968172019,
3.9837855075065023,
3.028801470867169
],
[... | [
[
4.607398389162723,
0,
-1.7539740861652422
],
[
-0.45371869717166907,
5.451438000246999,
-1.1918436030330342
],
[
0,
0,
6.92842192
]
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.327022 | 3.1007 | 0.00855 | 15 | 15 | [
"Ta",
"O"
] |
mp-28458 | mp-28458 | ErSeI | # generated using pymatgen
data_ErSeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20281400
_cell_length_b 5.61328000
_cell_length_c 9.81979800
_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_ErSeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20281400
_cell_length_b 5.61328000
_cell_length_c 9.81979800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
2.101407,
0,
8.677235043306
],
[
-1.7185713461794635e-16,
2.80664,
1.142562956694
],
[
2.101407,
2.80664,
9.04152990951
],
[
0,
0,
0.7782680904900001
],
[
0,
0,
6.495217008918
],
[
2.101407,
2.80664,
3.3245809910820006
]... | [
[
4.202814,
0,
2.573481356255842e-16
],
[
-3.437142692358927e-16,
5.61328,
3.437142692358927e-16
],
[
0,
0,
9.819798
]
] | [
68,
68,
34,
34,
53,
53
] | [
1,
1,
1
] | -1.969166 | 2.3094 | 0 | 59 | 59 | [
"Er",
"I",
"Se"
] |
mp-1095190 | mp-1095190 | DyInCo2 | # generated using pymatgen
data_DyInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01588500
_cell_length_b 5.00968900
_cell_length_c 7.13538400
_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_DyInCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01588500
_cell_length_b 5.00968900
_cell_length_c 7.13538400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0079424999999995,
3.75726675,
5.140558965888
],
[
2.0079425,
1.25242225,
1.9948250341120002
],
[
-2.3006623494651395e-16,
3.75726675,
2.510570589632
],
[
-7.668874498217131e-17,
1.25242225,
4.624813410368
],
[
0,
0,
0
],
[
-1.53... | [
[
4.015885,
0,
2.459020355496934e-16
],
[
-3.0675497992868524e-16,
5.009689,
3.0675497992868524e-16
],
[
0,
0,
7.135384
]
] | [
66,
66,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.253082 | 0 | 0.006818 | 51 | 51 | [
"Co",
"Dy",
"In"
] |
mp-1272771 | mp-1272771 | LiFeOF | # generated using pymatgen
data_LiFeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01409038
_cell_length_b 5.39639171
_cell_length_c 5.39712198
_cell_angle_alpha 66.86020959
_cell_angle_beta 92.31345388
_cell_angle_gamma 87.74246385
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07764169
_cell_length_b 4.38427760
_cell_length_c 4.50390936
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9290732104060155,
0.6183011372509891,
1.6395359650930914
],
[
2.779869882577393,
3.0949482050240373,
3.2777376524228785
],
[
1.423189053881286,
0.6093704015090139,
4.4126395009558035
],
[
1.2739197685275665,
3.086012516017646,
0.6537240056336393
],
... | [
[
3.011633727674491,
0,
-0.12166802842979069
],
[
-0.2984169116906844,
4.953264415959601,
-2.1206514235399707
],
[
0,
0,
5.39712198
]
] | [
3,
3,
26,
26,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.248007 | 3.1013 | 0.075728 | 65 | 65 | [
"F",
"Fe",
"Li",
"O"
] |
mp-1184119 | mp-1184119 | CuPd3 | # generated using pymatgen
data_CuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79306957
_cell_length_b 4.79306957
_cell_length_c 4.79306957
_cell_angle_alpha 132.72826308
_cell_angle_beta 132.72826308
_cell_angle_gamma 69.08121813
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84330000
_cell_length_b 3.84330000
_cell_length_c 7.89633800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
2.4720855115967737,
0.8639284203067052,
0.8556688868206817
],
[
0.37447063217007637,
2.591785260920116,
0.855668887151757
],
[
1.423278071883425,
1.7278568406134105,
-1.5408658980137806
]
] | [
[
3.520892951310123,
0,
-1.5408658983448564
],
[
-0.6743368075432729,
3.4557136812268214,
-1.5408658976827048
],
[
0,
0,
4.79306957
]
] | [
29,
46,
46,
46
] | [
1,
1,
1
] | -0.066067 | 0 | 0 | 139 | 139 | [
"Cu",
"Pd"
] |
mp-973142 | mp-973142 | ScZn2Pd | # generated using pymatgen
data_ScZn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48965854
_cell_length_b 4.48965854
_cell_length_c 4.48965854
_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_ScZn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34933600
_cell_length_b 6.34933600
_cell_length_c 6.34933600
_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
],
[
3.8881583499577523,
2.7493431355822238,
6.73448781
],
[
1.296052783319251,
0.916447711860742,
2.244829270000001
],
[
2.592105566638502,
1.8328954237214825,
4.489658540000001
]
] | [
[
3.888158349957753,
0,
2.2448292700000003
],
[
1.2960527833192497,
3.665790847442965,
2.2448292700000008
],
[
0,
0,
4.489658539999999
]
] | [
21,
30,
30,
46
] | [
1,
1,
1
] | -0.543756 | 0 | 0.027229 | 225 | 225 | [
"Sc",
"Zn",
"Pd"
] |
mp-998233 | mp-998233 | InGeCl3 | # generated using pymatgen
data_InGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54969274
_cell_length_b 5.54969274
_cell_length_c 5.64770118
_cell_angle_alpha 89.78244714
_cell_angle_beta 89.78244714
_cell_angle_gamma 85.23207619
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16812201
_cell_length_b 7.51519400
_cell_length_c 5.64770118
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29562584
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.439683710061766,
5.004923107017328,
5.2228535768989985
],
[
2.8949474060125837,
2.6635719902523047,
3.1323051518210736
],
[
0.4741753903791133,
2.8774899722732776,
3.1632929877406606
],
[
3.1808722931312534,
2.9266446523198755,
5.5105519104521274
],
... | [
[
5.54965273421923,
0,
0.02107220875330141
],
[
0.4612135439230023,
5.5304545506973435,
0.021072208753301406
],
[
0,
0,
5.64770118
]
] | [
49,
32,
17,
17,
17
] | [
1,
1,
1
] | -1.178208 | 2.7338 | 0.029273 | 8 | 8 | [
"Cl",
"Ge",
"In"
] |
mp-1101684 | mp-1101684 | NaCu3O4 | # generated using pymatgen
data_NaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08109669
_cell_length_b 6.08109669
_cell_length_c 3.44995700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.70793433
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45446800
_cell_length_b 10.87049800
_cell_length_c 3.44995700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7249785,
0,
1.0562446993115013e-16
],
[
1.4129352425114447e-15,
3.6905051303048437,
1.2739063340077579
],
[
4.535578123253382e-16,
1.1846667723435622,
2.3609851186709174
],
[
9.332465274183917e-16,
2.4375859513242033,
4.857994071339338
],
[
1.1... | [
[
3.449957,
0,
2.1124893986230026e-16
],
[
1.866493054836783e-15,
4.875171902648407,
-2.4462052373213248
],
[
0,
0,
6.08109669
]
] | [
11,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.087433 | 0 | 0.061274 | 65 | 65 | [
"Cu",
"Na",
"O"
] |
mp-754319 | mp-754319 | Li3Nb(NiO2)4 | # generated using pymatgen
data_Li3Nb(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96849600
_cell_length_b 5.96790159
_cell_length_c 5.97577415
_cell_angle_alpha 88.89278859
_cell_angle_beta 119.40810863
_cell_angle_gamma 60.71838540
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Nb(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31630232
_cell_length_b 6.03288615
_cell_length_c 6.02548777
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.83540645
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.5996483918539064,
1.1850433889754495e-16,
1.522658940147017
],
[
2.5996449761918794,
0.000004893151273201948,
-1.4648580251601793
],
[
-1.7078275977934294,
2.446570743420724,
-0.057593369826827244
],
[
0.8918225776848356,
2.4465756365719975,
-1.5224543... | [
[
5.199286385135042,
0,
-2.929721910569998
],
[
-3.4156620269109133,
4.893151273143995,
-0.11518697002759473
],
[
0,
0,
5.975033700240452
]
] | [
3,
3,
3,
41,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.911291 | 2.1242 | 0.0563 | 12 | 12 | [
"Li",
"Nb",
"Ni",
"O"
] |
mp-1215430 | mp-1215430 | Zn2SeS | # generated using pymatgen
data_Zn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95883200
_cell_length_b 3.95883200
_cell_length_c 5.59073800
_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_Zn2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95883200
_cell_length_b 3.95883200
_cell_length_c 5.59073800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.979416,
0,
4.265660414406
],
[
-1.2120427342905287e-16,
1.979416,
1.325077585594
],
[
0,
0,
2.795369
],
[
1.9794159999999998,
1.979416,
2.4240854685810575e-16
]
] | [
[
3.958832,
0,
2.4240854685810575e-16
],
[
-2.4240854685810575e-16,
3.958832,
2.4240854685810575e-16
],
[
0,
0,
5.590738
]
] | [
30,
30,
34,
16
] | [
1,
1,
1
] | -0.996404 | 1.4911 | 0.010928 | 115 | 115 | [
"S",
"Se",
"Zn"
] |
mp-675651 | mp-675651 | MgPS3 | # generated using pymatgen
data_MgPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10743467
_cell_length_b 6.10743467
_cell_length_c 7.25098599
_cell_angle_alpha 81.96824430
_cell_angle_beta 81.96824430
_cell_angle_gamma 119.98692099
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10864200
_cell_length_b 10.57769001
_cell_length_c 7.25098599
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.22371929
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.1225899226119803,
3.421361207829925,
-0.8533425425665019
],
[
2.9669543749920186,
1.708192770235601,
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],
[
2.6939231721292063,
4.858246738611662,
4.484055238671467
],
[
0.15044128025083273,
0.27130723945386387,
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... | [
[
6.0475255066319615,
0,
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[
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[
0,
0,
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]
] | [
12,
12,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.059451 | 3.0294 | 0 | 12 | 12 | [
"Mg",
"P",
"S"
] |
mp-1226812 | mp-1226812 | Ce2ThS3 | # generated using pymatgen
data_Ce2ThS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03202828
_cell_length_b 4.03202828
_cell_length_c 9.84608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000459
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2ThS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03202828
_cell_length_b 4.03202828
_cell_length_c 9.84608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.01601400013332,
1.1639463333364455,
3.283963062400001
],
[
-5.192893522693639e-16,
2.3278926666728914,
6.562116937600002
],
[
0,
0,
0
],
[
2.01601400013332,
1.1639463333364455,
8.189378579200001
],
[
-5.192893522693639e-16,
2.32789266667289... | [
[
4.032028000266641,
0,
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],
[
-2.0160140001333207,
3.4918390000093367,
2.468905263586804e-16
],
[
0,
0,
9.84608
]
] | [
58,
58,
90,
16,
16,
16
] | [
1,
1,
1
] | -2.247892 | 0 | 0 | 164 | 164 | [
"Ce",
"S",
"Th"
] |
mp-1177678 | mp-1177678 | Li3Fe2(SiO4)2 | # generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29122205
_cell_length_b 5.29122205
_cell_length_c 6.42030117
_cell_angle_alpha 89.48133556
_cell_angle_beta 89.48133556
_cell_angle_gamma 87.62213947
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63657199
_cell_length_b 7.32604199
_cell_length_c 6.42030117
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.71875266
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6970357746695404,
1.6420399651074176,
4.854795072574403
],
[
3.799203825870624,
3.658885126041625,
1.661301329231086
],
[
4.378393060294693,
0.9512203685678702,
3.2580482009027443
],
[
1.7400825406135596,
1.7117208814277172,
1.5810447188829486
],
[... | [
[
5.291005254277965,
0,
0.047897615902744314
],
[
0.2191059907479544,
5.28646660498441,
0.047897615902744314
],
[
0,
0,
6.42030117
]
] | [
3,
3,
3,
26,
26,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.486637 | 0 | 0.06973 | 5 | 5 | [
"Fe",
"Li",
"O",
"Si"
] |
mp-6252 | mp-6252 | Sr2CuTeO6 | # generated using pymatgen
data_Sr2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83564178
_cell_length_b 5.83564178
_cell_length_c 5.83564178
_cell_angle_alpha 124.13568331
_cell_angle_beta 124.13568331
_cell_angle_gamma 82.97460876
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46713000
_cell_length_b 5.46713000
_cell_length_c 8.74298800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.2832209162900376,
1.1588646437060348,
0.35687630621700006
],
[
0.18921281139678459,
3.476593931118105,
0.3568763066636339
],
[
0,
0,
0
],
[
1.7362168638434108,
2.3177292874120696,
3.274697196440317
],
[
0.3993750950817866,
3.734636003602840... | [
[
4.8302249687366645,
0,
-2.5609445840063163
],
[
-1.357791241049842,
4.63545857482414,
-2.5609445831130486
],
[
0,
0,
5.83564178
]
] | [
38,
38,
29,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.21229 | 0.229 | 0.03319 | 87 | 87 | [
"Cu",
"O",
"Sr",
"Te"
] |
mp-4326 | mp-4326 | KErS2 | # generated using pymatgen
data_KErS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71752072
_cell_length_b 7.71752072
_cell_length_c 7.71752010
_cell_angle_alpha 30.18032735
_cell_angle_beta 30.18032735
_cell_angle_gamma 30.18033129
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KErS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01833966
_cell_length_b 4.01833966
_cell_length_c 22.08166542
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.839313387156588,
1.7187788410769542,
4.904888933923974
],
[
0,
0,
0
],
[
4.164398230435471,
2.520919175976841,
7.708071679256421
],
[
1.5142285438777057,
0.9166385061770683,
2.1017061885915274
]
] | [
[
3.879776450479197,
0,
1.0461288839239746
],
[
1.7988503238339784,
3.4375576821539084,
1.0461288839239746
],
[
0,
0,
7.7175201
]
] | [
19,
68,
16,
16
] | [
1,
1,
1
] | -2.132452 | 2.4051 | 0 | 166 | 166 | [
"Er",
"K",
"S"
] |
mp-1188700 | mp-1188700 | InAsH2O5 | # generated using pymatgen
data_InAsH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60899700
_cell_length_b 5.75965929
_cell_length_c 6.83233295
_cell_angle_alpha 98.16151520
_cell_angle_beta 94.41162424
_cell_angle_gamma 107.46034796
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_InAsH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60899700
_cell_length_b 5.75965929
_cell_length_c 6.83233295
_cell_angle_alpha 98.16151520
_cell_angle_beta 94.41162424
_cell_angle_gamma 107.46034796
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.225870268419937,
3.942471095497797,
0.6256357748655174
],
[
1.5701289938069762,
1.4684550003827281,
4.9575810335286485
],
[
2.550631115462616,
4.7548188411984365,
4.02456060375464
],
[
1.2453681467642974,
0.6561072546820891,
1.5586562046395256
],
[... | [
[
5.5923784777731855,
0,
-0.43145139627569623
],
[
-1.7963792155462726,
5.410926095880526,
-0.817664745330137
],
[
0,
0,
6.83233295
]
] | [
49,
49,
33,
33,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.654277 | 2.1318 | 0 | 2 | 2 | [
"As",
"H",
"In",
"O"
] |
mp-1114666 | mp-1114666 | Rb3TmCl6 | # generated using pymatgen
data_Rb3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07529096
_cell_length_b 8.07529096
_cell_length_c 8.07529096
_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_Rb3TmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42018600
_cell_length_b 11.42018600
_cell_length_c 11.42018600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.331135704770273,
1.6483618647091447,
4.03764548
],
[
6.993407114310826,
4.945085594127433,
12.112936439999999
],
[
4.662271409540549,
3.2967237294182894,
8.07529096
],
[
0,
0,
0
],
[
3.3920262394684078,
5.093121676473232,
5.875161787366... | [
[
6.993407114310828,
0,
4.037645479999999
],
[
2.3311357047702748,
6.593447458836576,
4.037645479999999
],
[
0,
0,
8.07529096
]
] | [
37,
37,
37,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.454549 | 4.7425 | 0.052862 | 225 | 225 | [
"Cl",
"Rb",
"Tm"
] |
mp-865110 | mp-865110 | NaMgTl2 | # generated using pymatgen
data_NaMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31594393
_cell_length_b 5.31594393
_cell_length_c 5.31594393
_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_NaMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51788000
_cell_length_b 7.51788000
_cell_length_c 7.51788000
_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
],
[
3.069161658982458,
2.170225021624249,
5.315943930000001
],
[
4.603742488473687,
3.255337532436374,
7.973915895000002
],
[
1.5345808294912286,
1.085112510812124,
2.6579719650000007
]
] | [
[
4.603742488473687,
0,
2.657971965000001
],
[
1.5345808294912289,
4.3404500432485,
2.6579719650000007
],
[
0,
0,
5.31594393
]
] | [
11,
12,
81,
81
] | [
1,
1,
1
] | -0.100539 | 0 | 0 | 225 | 225 | [
"Na",
"Mg",
"Tl"
] |
mp-1213291 | mp-1213291 | Dy6InCo2 | # generated using pymatgen
data_Dy6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38763703
_cell_length_b 8.38763703
_cell_length_c 8.38763703
_cell_angle_alpha 111.80284418
_cell_angle_beta 109.73084211
_cell_angle_gamma 106.91688033
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy6InCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40452800
_cell_length_b 9.65415201
_cell_length_c 9.98809401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5600693482981312,
5.242242211121325,
5.710066183827674
],
[
5.270295956188364,
1.6047769668581071,
-2.5947809895778047
],
[
3.0470466752353813,
5.242235364102146,
0.5645196533574927
],
[
0.663179932654853,
1.604783813877284,
2.5507655408923786
],
... | [
[
7.895190063595363,
0,
-2.8316830344127406
],
[
-4.184963455705129,
6.847019177979432,
-2.4406688013373867
],
[
0,
0,
8.387637029999999
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.261974 | 0 | 0 | 71 | 71 | [
"Co",
"Dy",
"In"
] |
mp-570990 | mp-570990 | Cs2MoCl6 | # generated using pymatgen
data_Cs2MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50271832
_cell_length_b 7.50271832
_cell_length_c 7.50271832
_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_Cs2MoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61044600
_cell_length_b 10.61044600
_cell_length_c 10.61044600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.497544662558902,
4.594457891957858,
11.25407748
],
[
2.1658482208529692,
1.5314859639859502,
3.7513591599999994
],
[
0,
0,
0
],
[
5.516159848422449,
1.3878877140587709,
5.4511675198608796
],
[
5.516159848422449,
1.3878877140587715,
9.55... | [
[
6.497544662558903,
0,
3.7513591600000002
],
[
2.1658482208529666,
6.125943855943811,
3.75135916
],
[
0,
0,
7.502718319999998
]
] | [
55,
55,
42,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.852319 | 0 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Mo"
] |
mp-1184192 | mp-1184192 | Er3Tm | # generated using pymatgen
data_Er3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14454211
_cell_length_b 7.14454211
_cell_length_c 5.57591200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000104
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14454211
_cell_length_b 7.14454211
_cell_length_c 5.57591200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.181934000000002,
5.155341227497518,
-1.784763681838094
],
[
4.181934000000001,
2.0640335340116005,
0.0000036097362034403564
],
[
4.181934000000002,
5.155341227497518,
1.7847710135337753
],
[
1.393978000000001,
1.032013673328349,
5.357034849147397
],
... | [
[
5.575912,
0,
3.4142613915636583e-16
],
[
2.3688713302454173e-15,
6.187354900825867,
-3.572270942690697
],
[
0,
0,
7.14454211
]
] | [
68,
68,
68,
68,
68,
68,
69,
69
] | [
1,
1,
1
] | 0.007531 | 0 | 0.007531 | 194 | 194 | [
"Er",
"Tm"
] |
mp-1097061 | mp-1097061 | CaTlF3 | # generated using pymatgen
data_CaTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51086491
_cell_length_b 4.51086491
_cell_length_c 4.50862431
_cell_angle_alpha 89.92703745
_cell_angle_beta 89.92703745
_cell_angle_gamma 89.96285261
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38139400
_cell_length_b 6.37725800
_cell_length_c 4.50862431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10315122
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2002583651049714,
2.2511673915884916,
2.2554274636138385
],
[
4.486631075617957,
4.473749461397827,
4.482360750700708
],
[
2.1809800474864196,
2.262223510206246,
4.513206212356123
],
[
4.452705941258967,
2.307309558996313,
2.314474347809061
],
[
... | [
[
4.5086206543152505,
0,
0.005741446238028831
],
[
0.005740579870799166,
4.5108603091612975,
0.0029245931852853423
],
[
0,
0,
4.5108649100000004
]
] | [
20,
81,
9,
9,
9
] | [
1,
1,
1
] | -3.30319 | 4.8393 | 0.018102 | 8 | 8 | [
"Ca",
"F",
"Tl"
] |
mp-569410 | mp-569410 | PCl5 | # generated using pymatgen
data_PCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78962488
_cell_length_b 8.78962488
_cell_length_c 9.24075404
_cell_angle_alpha 61.54518196
_cell_angle_beta 61.54518196
_cell_angle_gamma 59.15504242
_symmetry_Int_Tables_number 1
_chemical_formula_structural PC... | # generated using pymatgen
data_PCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.28847400
_cell_length_b 8.67713000
_cell_length_c 9.24075404
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.22016413
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.681478024707154,
1.8554111792442922,
4.1957568508209295
],
[
7.669990893490173,
5.395205980176461,
13.290682097143362
],
[
5.175734459098663,
3.625308579710377,
8.743219473982148
],
[
4.608979245819104,
5.4261081105099125,
9.80789945922482
],
[
... | [
[
7.659497400567409,
0,
4.0773379259903555
],
[
2.6919715176299186,
7.250617159420754,
4.176044263043388
],
[
0,
0,
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]
] | [
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.080135 | 1.7518 | 0.005558 | 12 | 12 | [
"Cl",
"P"
] |
mp-1078332 | mp-1078332 | RbCa(FeAs)4 | # generated using pymatgen
data_RbCa(FeAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93908100
_cell_length_b 3.93908100
_cell_length_c 12.25637600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_RbCa(FeAs)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93908100
_cell_length_b 3.93908100
_cell_length_c 12.25637600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9695404999999997,
1.9695405,
6.128188
],
[
0,
0,
0
],
[
1.9695405,
0,
9.559826203487999
],
[
-1.2059957345580387e-16,
1.9695405,
9.559826203487999
],
[
1.9695405,
0,
2.696549796512
],
[
-1.2059957345580387e-16,
1.9695405,
... | [
[
3.939081,
0,
2.4119914691160774e-16
],
[
-2.4119914691160774e-16,
3.939081,
2.4119914691160774e-16
],
[
0,
0,
12.256376
]
] | [
37,
20,
26,
26,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.391749 | 0 | 0.010209 | 123 | 123 | [
"As",
"Ca",
"Fe",
"Rb"
] |
mp-1207204 | mp-1207204 | LuF3 | # generated using pymatgen
data_LuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88050483
_cell_length_b 3.88050483
_cell_length_c 4.26460700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001412
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88050483
_cell_length_b 3.88050483
_cell_length_c 4.26460700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
1.4581861647430202e-16,
2.2404106675777116,
0.4340047897830005
],
[
1.9402520009040873,
1.1202053337888558,
3.8306022102170005
],
[
0,
0,
2.1323035
]
] | [
[
3.8805040018081742,
0,
1.0992573182361428e-15
],
[
-1.9402520009040871,
3.3606160013665676,
2.376123909567672e-16
],
[
0,
0,
4.264607
]
] | [
71,
9,
9,
9
] | [
1,
1,
1
] | -4.453408 | 7.4832 | 0 | 164 | 164 | [
"F",
"Lu"
] |
mp-1209563 | mp-1209563 | PrAs2Pd3 | # generated using pymatgen
data_PrAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17745700
_cell_length_b 8.69249572
_cell_length_c 10.13036615
_cell_angle_alpha 107.61897698
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.90371952
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_PrAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.87562657
_cell_length_b 4.17745700
_cell_length_c 10.13036615
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.16904777
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.088728154289443,
5.539549965119416,
1.220192093634932
],
[
-1.5461877476114764e-7,
2.4775593646007383,
6.2790809373904475
],
[
0,
0,
0
],
[
2.0887261103419195,
4.821994628781473,
7.224338782250818
],
[
0.0000018893287492203457,
3.1951147009... | [
[
4.177457,
0,
2.5579546718128527e-16
],
[
-2.088729000329332,
8.017109329720155,
-2.631093118974621
],
[
0,
0,
10.13036615
]
] | [
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59,
59,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.831648 | 0 | 0 | 12 | 12 | [
"As",
"Pd",
"Pr"
] |
mp-1189379 | mp-1189379 | Tb2Ni7 | # generated using pymatgen
data_Tb2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.33071617
_cell_length_b 12.33071617
_cell_length_c 12.33071610
_cell_angle_alpha 23.05886134
_cell_angle_beta 23.05886134
_cell_angle_gamma 23.05886364
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92911175
_cell_length_b 4.92911175
_cell_length_c 35.99348025
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.780237739661534,
4.02318557673433,
3.753613937885707
],
[
0.36375797373470997,
0.2158428494020102,
10.547477462400577
],
[
6.088827546527618,
3.6129239275960026,
7.143091172344
],
[
1.0551681668686252,
0.6261044985403373,
7.158000227942284
],
[
... | [
[
4.829652726499922,
0,
0.985187650143143
],
[
2.3143429868963223,
4.239028426136341,
0.985187650143143
],
[
0,
0,
12.3307161
]
] | [
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65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.387451 | 0 | 0 | 166 | 166 | [
"Ni",
"Tb"
] |
mp-27425 | mp-27425 | Sr(HO)2 | # generated using pymatgen
data_Sr(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95947300
_cell_length_b 6.07935000
_cell_length_c 10.02662500
_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_Sr(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95947300
_cell_length_b 6.07935000
_cell_length_c 10.02662500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.96960475,
3.6458895439499996,
3.418728193125
],
[
0.9898682499999999,
2.4334604560499997,
6.607896806875
],
[
0.98986825,
0.60621454395,
1.594584306875
],
[
2.96960475,
5.4731354560500005,
8.432040693125
],
[
2.9696047500000002,
2.264886159... | [
[
3.959473,
0,
2.424477967880184e-16
],
[
-3.7225282591982307e-16,
6.07935,
3.7225282591982307e-16
],
[
0,
0,
10.026625
]
] | [
38,
38,
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.116176 | 4.0386 | 0 | 62 | 62 | [
"Sr",
"H",
"O"
] |
mp-777516 | mp-777516 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72850400
_cell_length_b 5.70740070
_cell_length_c 7.90600363
_cell_angle_alpha 86.19956774
_cell_angle_beta 88.85619760
_cell_angle_gamma 88.68518585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72850400
_cell_length_b 5.70740070
_cell_length_c 7.90600363
_cell_angle_alpha 86.19956774
_cell_angle_beta 88.85619760
_cell_angle_gamma 88.68518585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5364394988498846,
2.8921048680628707,
0.252856146852414
],
[
2.5686609093505415,
4.791358017587245,
5.669662166999906
],
[
2.2166909799605268,
1.0453345129707974,
2.8472912027766375
],
[
4.740978363923067,
1.841093923539784,
5.548368802968915
],
[
... | [
[
4.727561815220761,
0,
0.09438941297933989
],
[
0.1234341558557862,
5.693512088555059,
0.37829466954486535
],
[
0,
0,
7.90600363
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.411359 | 0 | 0.072593 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1112117 | mp-1112117 | Cs2RbScI6 | # generated using pymatgen
data_Cs2RbScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03570319
_cell_length_b 9.03570319
_cell_length_c 9.03570319
_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_Cs2RbScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.77841400
_cell_length_b 12.77841400
_cell_length_c 12.77841400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.60838283453203,
1.8444051902281853,
4.517851594999999
],
[
7.82514850359609,
5.5332155706845585,
13.553554784999998
],
[
5.216765669064059,
3.688810380456373,
9.03570319
],
[
0,
0,
0
],
[
3.790470634547931,
5.705896162214483,
6.56528772... | [
[
7.825148503596091,
0,
4.517851594999999
],
[
2.6083828345320295,
7.377620760912745,
4.517851595
],
[
0,
0,
9.03570319
]
] | [
55,
55,
37,
21,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.636392 | 2.4133 | 0 | 225 | 225 | [
"Cs",
"I",
"Rb",
"Sc"
] |
mp-7085 | mp-7085 | Tm2FeC4 | # generated using pymatgen
data_Tm2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49927350
_cell_length_b 6.49927350
_cell_length_c 6.49927350
_cell_angle_alpha 135.02521455
_cell_angle_beta 110.06669221
_cell_angle_gamma 87.10351867
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97168600
_cell_length_b 7.44946200
_cell_length_c 9.42072600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5664495048871419,
2.9814130076057013,
2.7151749932679645
],
[
4.794502665850544,
2.861905458340177,
7.915659490070562
],
[
3.045299531994317,
4.672539491472031,
5.641972022548212
],
[
3.3156526387433685,
1.1707789744738484,
4.988862460790313
],
[
... | [
[
4.593657467114424,
0,
1.9015711269327862
],
[
1.7672947036232614,
5.843318465945878,
2.2299898573498784
],
[
0,
0,
6.499273499055861
]
] | [
69,
69,
69,
69,
26,
26,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.318413 | 0 | 0 | 72 | 72 | [
"C",
"Fe",
"Tm"
] |
mp-1215444 | mp-1215444 | YbPrSe2 | # generated using pymatgen
data_YbPrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39979931
_cell_length_b 7.39979931
_cell_length_c 7.39979934
_cell_angle_alpha 32.83353779
_cell_angle_beta 32.83353779
_cell_angle_gamma 32.83354376
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbPrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18269564
_cell_length_b 4.18269564
_cell_length_c 20.98400449
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9220553815240287,
1.7847637809155972,
4.88202227651219
],
[
0,
0,
0
],
[
1.4383057881152834,
0.8785035672973989,
2.5181302123696163
],
[
4.405804974932774,
2.691023994533796,
7.245914340654767
]
] | [
[
4.012172212919185,
0,
1.1821226065121901
],
[
1.8319385501288725,
3.569527561831195,
1.1821226065121901
],
[
0,
0,
7.39979934
]
] | [
70,
59,
34,
34
] | [
1,
1,
1
] | -2.178808 | 0 | 0.018265 | 166 | 166 | [
"Pr",
"Se",
"Yb"
] |
mp-7219 | mp-7219 | Na2ZrSe3 | # generated using pymatgen
data_Na2ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01540834
_cell_length_b 7.01540834
_cell_length_c 7.33795997
_cell_angle_alpha 80.70524019
_cell_angle_beta 80.70524019
_cell_angle_gamma 120.08182507
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00673000
_cell_length_b 12.15604999
_cell_length_c 7.33795997
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.87031582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.3150698120466275,
1.3238405191980836e-16,
4.8020635890212695
],
[
6.630139624093256,
1.9161946287130212,
5.935147193042539
],
[
3.3150698120466284,
4.16183036831495,
4.8020635890212695
],
[
3.315069812046628,
2.051613025646803,... | [
[
6.630139624093255,
0,
2.2661672080425395
],
[
3.315069812046629,
6.0780249970279705,
1.1330836040212697
],
[
0,
0,
7.33795997
]
] | [
11,
11,
11,
11,
40,
40,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.52832 | 1.4992 | 0 | 12 | 12 | [
"Na",
"Zr",
"Se"
] |
mp-1101943 | mp-1101943 | TaFeSi | # generated using pymatgen
data_TaFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17542200
_cell_length_b 3.73829900
_cell_length_c 6.98315100
_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_TaFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73829900
_cell_length_b 6.17542200
_cell_length_c 6.98315100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8037242499999997,
6.07757243841,
4.798730586237001
],
[
2.80372425,
2.98986143841,
5.675995913763001
],
[
0.9345747499999996,
0.09784956159000067,
2.184420413763
],
[
0.9345747499999993,
3.1855605615899996,
1.3071550862370003
],
[
2.80372424999... | [
[
3.738299,
0,
2.289047952302876e-16
],
[
-3.781355392842073e-16,
6.175422,
3.781355392842073e-16
],
[
0,
0,
6.983151
]
] | [
73,
73,
73,
73,
26,
26,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.591376 | 0 | 0 | 62 | 62 | [
"Fe",
"Si",
"Ta"
] |
mp-1218627 | mp-1218627 | Sr3LaCr2(MoO6)2 | # generated using pymatgen
data_Sr3LaCr2(MoO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59973900
_cell_length_b 5.72728800
_cell_length_c 7.99066079
_cell_angle_alpha 89.77467856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr3LaCr2(MoO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72728800
_cell_length_b 5.59973900
_cell_length_c 7.99066079
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.22532144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
-1.2975623759508593e-19,
0.0021190801737354355,
6.034155829108277
],
[
2.7998695,
2.8851963834653493,
1.9794061839574846
],
[
-3.477810846231663e-16,
5.679696135494821,
1.9759248064487394
],
[
2.7998695,
2.8851391110282214,
6.12202021340796
],
[
... | [
[
5.599739,
0,
3.4288512212053e-16
],
[
-3.5069253404077277e-16,
5.727243712798475,
0.02252308048052871
],
[
0,
0,
7.99066079
]
] | [
38,
38,
38,
57,
24,
24,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.775109 | 0 | 0.020834 | 6 | 6 | [
"Cr",
"La",
"Mo",
"O",
"Sr"
] |
mp-755342 | mp-755342 | LuGaO3 | # generated using pymatgen
data_LuGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45791145
_cell_length_b 3.45791145
_cell_length_c 11.70532300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45791145
_cell_length_b 3.45791145
_cell_length_c 11.70532300
_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
],
[
0,
0,
5.8526615
],
[
1.7289560004434636,
0.9982130002365698,
8.77899225
],
[
9.407615424128763e-17,
1.9964260004731398,
2.9263307500000018
],
[
1.7289560004434636,
0.9982130002365698,
10.703382467169
],
[
0,
0,
... | [
[
3.4579120008869264,
0,
9.795467472834318e-16
],
[
-1.7289560004434632,
2.9946390007097095,
2.1173600944887416e-16
],
[
0,
0,
11.705323
]
] | [
71,
71,
31,
31,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.198873 | 2.5876 | 0.021206 | 194 | 194 | [
"Lu",
"Ga",
"O"
] |
mp-1105484 | mp-1105484 | Sm3FeO6 | # generated using pymatgen
data_Sm3FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34006073
_cell_length_b 7.34006073
_cell_length_c 5.59509900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.94230236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm3FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14437400
_cell_length_b 11.48418000
_cell_length_c 5.59509900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.36032864596,
5.718354574382957,
2.9975615979679318
],
[
5.36032864596,
2.9514443497964256,
0.7943862804019669
],
[
2.562779145960001,
1.4352399832963059,
2.6985476654644693
],
[
2.5627791459599996,
4.202150207882837,
4.901722983030433
],
[
0.01... | [
[
5.595099,
0,
3.4260100406312784e-16
],
[
-4.3803133387299174e-16,
7.153594557679263,
-1.6439514665676005
],
[
0,
0,
7.34006073
]
] | [
62,
62,
62,
62,
62,
62,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.33502 | 1.5 | 0 | 36 | 36 | [
"Fe",
"O",
"Sm"
] |
mp-1217997 | mp-1217997 | Ta3AlB8 | # generated using pymatgen
data_Ta3AlB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06114669
_cell_length_b 3.06114669
_cell_length_c 13.54427300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001496
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta3AlB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06114669
_cell_length_b 3.06114669
_cell_length_c 13.54427300
_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,
3.4429948294189994
],
[
0,
0,
6.7721365
],
[
0,
0,
10.101278170581
],
[
0,
0,
0
],
[
-2.6131489556704057e-16,
1.7673539987119578,
1.6369743790530005
],
[
-2.6131489556704057e-16,
1.7673539987119578,
5.086267295417002... | [
[
3.061145997812503,
0,
8.671520860993087e-16
],
[
-1.530572998906252,
2.6510309980679363,
1.8744117478145078e-16
],
[
0,
0,
13.544273
]
] | [
73,
73,
73,
13,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.495026 | 0 | 0.005168 | 191 | 191 | [
"Al",
"B",
"Ta"
] |
mp-10918 | mp-10918 | Rb2PdC2 | # generated using pymatgen
data_Rb2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46316503
_cell_length_b 5.46316503
_cell_length_c 5.30984100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001249
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2PdC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46316503
_cell_length_b 5.46316503
_cell_length_c 5.30984100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8346184946520014,
3.1541594037230376,
6.875803735731718e-7
],
[
1.475222505348001,
1.5770797018615188,
2.7315828587901874
],
[
0,
0,
0
],
[
2.0189236745429997,
0,
1.2362342078759486e-16
],
[
3.290917325457,
0,
2.0151056844397415e-16
]... | [
[
5.309841,
0,
3.25133989231569e-16
],
[
1.8113873946780167e-15,
4.731239105584556,
-2.7315814836294394
],
[
0,
0,
5.46316503
]
] | [
37,
37,
46,
6,
6
] | [
1,
1,
1
] | 0.036901 | 1.977 | 0.055982 | 164 | 164 | [
"Rb",
"Pd",
"C"
] |
mp-22397 | mp-22397 | Nd(GeRu)2 | # generated using pymatgen
data_Nd(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89710668
_cell_length_b 5.89710668
_cell_length_c 5.89710668
_cell_angle_alpha 137.23581872
_cell_angle_beta 137.23581872
_cell_angle_gamma 62.07541705
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30000200
_cell_length_b 4.30000200
_cell_length_c 10.10561400
_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
],
[
2.1448397387810516,
2.50323211383485,
-0.4190810146152771
],
[
1.2453750679718307,
1.453471234959519,
3.180748874625524
],
[
0.5406450550019717,
2.967527511595777,
1.3808339300983525
],
[
2.8495697517509107,
0.9891758371985924,
... | [
[
4.00403210012538,
0,
-1.5677194101813352
],
[
-0.6138172933724974,
3.9567033487943695,
-1.5677194098084177
],
[
0,
0,
5.897106679999999
]
] | [
60,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.660809 | 0 | 0 | 139 | 139 | [
"Ge",
"Nd",
"Ru"
] |
mp-1222322 | mp-1222322 | Lu3Th | # generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53817574
_cell_length_b 3.53817574
_cell_length_c 11.27121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999516
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53817574
_cell_length_b 3.53817574
_cell_length_c 11.27121000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.769087999420407,
1.0213833330576314,
7.404060515187676e-16
],
[
-1.309388153029727e-16,
2.0427666661152633,
2.774780291430001
],
[
-1.309388153029727e-16,
2.0427666661152633,
8.49642970857
],
[
1.769087999420407,
1.0213833330576314,
5.635605000000001
... | [
[
3.5381759988408135,
0,
1.002283687407856e-15
],
[
-1.7690879994204063,
3.0641499991728947,
2.1665077974059087e-16
],
[
0,
0,
11.27121
]
] | [
71,
71,
71,
90
] | [
1,
1,
1
] | 0.031885 | 0 | 0.031885 | 187 | 187 | [
"Lu",
"Th"
] |
mp-1207410 | mp-1207410 | Zr3Tl2(CuS4)2 | # generated using pymatgen
data_Zr3Tl2(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50520617
_cell_length_b 7.50520617
_cell_length_c 14.01233042
_cell_angle_alpha 66.13442496
_cell_angle_beta 66.13442496
_cell_angle_gamma 28.68202762
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Zr3Tl2(CuS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.54266800
_cell_length_b 3.71796800
_cell_length_c 14.01233042
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.68349460
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0,
0,
0
],
[
4.710030236027306,
6.706668167855415,
6.376788898533828
],
[
0.6933979390293806,
0.5198777104880273,
8.166638793838699
],
[
3.981356842226806,
3.938236254229066,
11.398333476059616
],
[
1.4220713328298797,
3.288309624114374,
... | [
[
3.679431388392037,
0,
0.5339201346603893
],
[
1.7239967866646497,
7.226545878343444,
1.0644197489587466
],
[
0,
0,
12.945087808753392
]
] | [
40,
40,
40,
81,
81,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.367522 | 0.7078 | 0 | 12 | 12 | [
"Cu",
"S",
"Tl",
"Zr"
] |
mp-1207013 | mp-1207013 | Si2Rh3 | # generated using pymatgen
data_Si2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99884444
_cell_length_b 3.99884444
_cell_length_c 5.12577100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000731
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Si2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99884444
_cell_length_b 3.99884444
_cell_length_c 5.12577100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9994219990826128,
1.1543669994562868,
4.101426671818001
],
[
-6.660910341133114e-16,
2.3087339989125737,
1.0243443281820004
],
[
1.9994219990826128,
1.1543669994562868,
1.6750148246930012
],
[
-6.660910341133114e-16,
2.3087339989125737,
3.4507561753070... | [
[
3.9988439981652255,
0,
1.1327803108615625e-15
],
[
-1.999421999082613,
3.4631009983688603,
2.4485860218670947e-16
],
[
0,
0,
5.125771
]
] | [
14,
14,
45,
45,
45
] | [
1,
1,
1
] | -0.809867 | 0 | 0 | 164 | 164 | [
"Rh",
"Si"
] |
mp-1147589 | mp-1147589 | Ba2CuSeO2 | # generated using pymatgen
data_Ba2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05272900
_cell_length_b 4.05272900
_cell_length_c 7.56178200
_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_Ba2CuSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05272900
_cell_length_b 4.05272900
_cell_length_c 7.56178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0263645,
2.0263645,
5.6619145196280005
],
[
2.0263645,
2.0263645,
1.8998674803720004
],
[
0,
0,
3.780891
],
[
0,
0,
0
],
[
-1.2407903994154135e-16,
2.0263645,
3.780891
],
[
2.0263645,
0,
3.780891
]
] | [
[
4.052729,
0,
2.481580798830827e-16
],
[
-2.481580798830827e-16,
4.052729,
2.481580798830827e-16
],
[
0,
0,
7.561782
]
] | [
56,
56,
29,
34,
8,
8
] | [
1,
1,
1
] | -2.055168 | 0 | 0.047162 | 123 | 123 | [
"Ba",
"Cu",
"O",
"Se"
] |
mp-864635 | mp-864635 | Ag2Cl3 | # generated using pymatgen
data_Ag2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22932553
_cell_length_b 7.22932553
_cell_length_c 7.22932503
_cell_angle_alpha 55.23818397
_cell_angle_beta 55.23818397
_cell_angle_gamma 55.23817539
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70290437
_cell_length_b 6.70290437
_cell_length_c 18.31888428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.824708551816658,
4.664911468230336,
8.644101945745232
],
[
5.318900970988784,
3.6356427457026474,
4.292784513409983
],
[
2.7768387108815116,
1.8980600635860092,
9.151356479360159
],
[
1.2710311300536365,
0.8687913410583189,
4.800039047024912
],
[
... | [
[
5.939103254115673,
0,
3.107407981385072
],
[
2.156636427754623,
5.5337028092886555,
3.1074079813850726
],
[
0,
0,
7.22932503
]
] | [
47,
47,
47,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.747396 | 0 | 0 | 167 | 167 | [
"Ag",
"Cl"
] |
mp-1112656 | mp-1112656 | Cs2NaCeI6 | # generated using pymatgen
data_Cs2NaCeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89457882
_cell_length_b 8.89457882
_cell_length_c 8.89457882
_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_Cs2NaCeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57883400
_cell_length_b 12.57883400
_cell_length_c 12.57883400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5676437380276713,
1.8155982988305421,
4.44728941
],
[
7.702931214083015,
5.446794896491627,
13.34186823
],
[
5.1352874760553435,
3.631196597661086,
8.894578819999998
],
[
0,
0,
0
],
[
3.844024575488702,
5.457318104231648,
6.658045870289... | [
[
7.702931214083016,
0,
4.447289409999999
],
[
2.5676437380276704,
7.2623931953221685,
4.447289409999999
],
[
0,
0,
8.89457882
]
] | [
55,
55,
11,
58,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.675995 | 0.3068 | 0 | 225 | 225 | [
"Ce",
"Cs",
"I",
"Na"
] |
mp-1215962 | mp-1215962 | YbIn7Cu5 | # generated using pymatgen
data_YbIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26278321
_cell_length_b 7.26278321
_cell_length_c 7.26278321
_cell_angle_alpha 134.54386183
_cell_angle_beta 99.12399013
_cell_angle_gamma 98.04630899
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YbIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61206800
_cell_length_b 9.42164400
_cell_length_c 9.52519800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.567123357528575,
6.679805172399212,
8.397095413496775
],
[
4.283945314040318,
2.2845095657402883,
4.2985414615256365
],
[
3.428411103417761,
4.474792456189804,
6.340950755450345
],
[
6.015311460671215,
2.3648370193613126,
7.428049501968861
],
[
... | [
[
5.176284881914209,
0,
2.168267062052847
],
[
2.559852291359423,
6.698420081806552,
1.1516703562784405
],
[
0,
0,
7.262783209512221
]
] | [
70,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.07613 | 0 | 0.05389 | 44 | 44 | [
"Cu",
"In",
"Yb"
] |
mp-1018781 | mp-1018781 | Li3SmSb2 | # generated using pymatgen
data_Li3SmSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59083635
_cell_length_b 4.59083635
_cell_length_c 7.27872300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000498
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3SmSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59083635
_cell_length_b 4.59083635
_cell_length_c 7.27872300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.3541329540802476e-15,
2.6505206689819407,
4.709290108662001
],
[
2.295418002217734,
1.3252603344909701,
2.5694328913380007
],
[
0,
0,
3.6393615
],
[
0,
0,
0
],
[
-1.3541329540802476e-15,
2.6505206689819407,
1.8335394385920007
],
[
... | [
[
4.590836004435469,
0,
1.3004779977925991e-15
],
[
-2.295418002217736,
3.9757810034729104,
2.811076520718409e-16
],
[
0,
0,
7.278723
]
] | [
3,
3,
3,
62,
51,
51
] | [
1,
1,
1
] | -0.899074 | 0 | 0 | 164 | 164 | [
"Li",
"Sb",
"Sm"
] |
mp-28602 | mp-28602 | Na3ClO | # generated using pymatgen
data_Na3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53828100
_cell_length_b 4.53828100
_cell_length_c 4.53828100
_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_Na3ClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53828100
_cell_length_b 4.53828100
_cell_length_c 4.53828100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2691405,
0,
1.3894478250703121e-16
],
[
0,
0,
2.2691405
],
[
-1.3894478250703121e-16,
2.2691405,
1.3894478250703121e-16
],
[
2.2691405,
2.2691405,
2.2691405000000002
],
[
0,
0,
0
]
] | [
[
4.538281,
0,
2.7788956501406243e-16
],
[
-2.7788956501406243e-16,
4.538281,
2.7788956501406243e-16
],
[
0,
0,
4.538281
]
] | [
11,
11,
11,
17,
8
] | [
1,
1,
1
] | -1.709128 | 2.4613 | 0 | 221 | 221 | [
"Na",
"Cl",
"O"
] |
mp-556978 | mp-556978 | Na2S | # generated using pymatgen
data_Na2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34441000
_cell_length_b 7.14429900
_cell_length_c 8.39237500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_Na2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34441000
_cell_length_b 7.14429900
_cell_length_c 8.39237500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
1.0861025,
1.0618357274730001,
3.585617041625
],
[
3.2583075,
3.4140890289240002,
2.7604283773750002
],
[
3.2583074999999995,
6.986238528924,
1.4357591226250006
],
[
3.2583075,
2.510313772527,
7.781804541625
],
[
1.0861024999999997,
3.7302099... | [
[
4.34441,
0,
2.6601839003418763e-16
],
[
-4.374621451250818e-16,
7.144299,
4.374621451250818e-16
],
[
0,
0,
8.392375
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.191807 | 2.1161 | 0.039579 | 62 | 62 | [
"Na",
"S"
] |
mp-1205670 | mp-1205670 | Ba2PrTaO6 | # generated using pymatgen
data_Ba2PrTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17650561
_cell_length_b 6.17650561
_cell_length_c 6.17650561
_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_Ba2PrTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73489800
_cell_length_b 8.73489800
_cell_length_c 8.73489800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.349010764877101,
3.7823217844844397,
9.264758415000001
],
[
1.7830035882923674,
1.260773928161481,
3.0882528050000007
],
[
3.5660071765847343,
2.52154785632296,
6.176505610000001
],
[
0,
0,
0
],
[
2.60432992721054,
3.8815648650135985,
4... | [
[
5.349010764877101,
0,
3.088252805000001
],
[
1.7830035882923672,
5.043095712645919,
3.088252805000001
],
[
0,
0,
6.17650561
]
] | [
56,
56,
59,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.460011 | 3.3056 | 0.01552 | 225 | 225 | [
"Ba",
"O",
"Pr",
"Ta"
] |
mp-1105558 | mp-1105558 | Ca5CdCu2 | # generated using pymatgen
data_Ca5CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23409743
_cell_length_b 9.23409743
_cell_length_c 9.23409743
_cell_angle_alpha 129.28564957
_cell_angle_beta 129.28564957
_cell_angle_gamma 74.55138374
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca5CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90918600
_cell_length_b 7.90918600
_cell_length_c 14.69570600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6665502434543873,
4.818680365786177,
2.5183574786453073
],
[
1.3256991428015341,
0.1984069096272158,
5.905544135873065
],
[
-0.6447481006311948,
3.680696112576104,
4.765403558172637
],
[
4.636997486887117,
1.336391162837289,
3.6584980563457337
],
[... | [
[
7.147180546693972,
0,
-3.3871866569138334
],
[
-1.6052530616502414,
6.964578405897777,
-3.3871866573870397
],
[
0,
0,
9.23409743
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
48,
48,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.184496 | 0 | 0 | 140 | 140 | [
"Ca",
"Cd",
"Cu"
] |
mp-8000 | mp-8000 | SrSn(BO3)2 | # generated using pymatgen
data_SrSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39088523
_cell_length_b 6.39088523
_cell_length_c 6.39088551
_cell_angle_alpha 46.05196459
_cell_angle_beta 46.05196459
_cell_angle_gamma 46.05195928
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99957033
_cell_length_b 4.99957033
_cell_length_c 17.10566056
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.2431475182389904,
2.0986907220624333,
5.151017632270718
],
[
4.962138942511348,
3.2110765550029607,
7.497313878145465
],
[
1.524156093966632,
0.986304889121905,
2.804721386395971
],
[
4.262660529901637,
2.1347588208117974,
... | [
[
4.601242616319066,
0,
1.9555748772707173
],
[
1.885052420158914,
4.197381444124866,
1.9555748772707173
],
[
0,
0,
6.39088551
]
] | [
38,
50,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.83317 | 3.6569 | 0 | 148 | 148 | [
"B",
"O",
"Sn",
"Sr"
] |
mp-1112933 | mp-1112933 | Cs2TlAgI6 | # generated using pymatgen
data_Cs2TlAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58692656
_cell_length_b 8.58692656
_cell_length_c 8.58692656
_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_Cs2TlAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.14374800
_cell_length_b 12.14374800
_cell_length_c 12.14374800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.478832180463774,
1.7527990442293713,
4.293463280000004
],
[
7.436496541391321,
5.258397132688112,
12.880389840000001
],
[
0,
0,
0
],
[
4.957664360927549,
3.50559808845874,
8.586926560000002
],
[
3.7468192904076862,
5.217991609120535,
6.... | [
[
7.436496541391321,
0,
4.293463279999999
],
[
2.4788321804637725,
7.0111961769174815,
4.293463279999999
],
[
0,
0,
8.58692656
]
] | [
55,
55,
81,
47,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.014481 | 0 | 0.051395 | 225 | 225 | [
"Ag",
"Cs",
"I",
"Tl"
] |
mp-1176462 | mp-1176462 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90478100
_cell_length_b 5.87099625
_cell_length_c 8.14827189
_cell_angle_alpha 86.58875523
_cell_angle_beta 88.57727407
_cell_angle_gamma 87.89434641
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90478100
_cell_length_b 5.87099625
_cell_length_c 8.14827189
_cell_angle_alpha 86.58875523
_cell_angle_beta 88.57727407
_cell_angle_gamma 87.89434641
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6249683887368582,
2.8765625194449935,
8.326819845058544
],
[
2.468527486780617,
0.9931543270114878,
2.853997604268357
],
[
2.703276597583754,
4.813104811004213,
5.742989861896695
],
[
4.979769888505743,
3.9107739490657463,
3.165056579283042
],
[
... | [
[
4.90326895561872,
0,
0.12177933661629695
],
[
0.2071042447575458,
5.856933325144854,
0.34933769353608934
],
[
0,
0,
8.14827189
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.724664 | 0 | 0.049911 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-556104 | mp-556104 | La2CrO6 | # generated using pymatgen
data_La2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60299998
_cell_length_b 7.60299998
_cell_length_c 8.51446965
_cell_angle_alpha 73.44523050
_cell_angle_beta 73.44523050
_cell_angle_gamma 33.94025551
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2CrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.54388601
_cell_length_b 4.43822200
_cell_length_c 8.51446965
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.33171666
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.027419335529158182,
4.574597333857232,
6.362502799445154
],
[
2.1916916655357745,
2.367170649343322,
4.242865522451115
],
[
0.027419335529158675,
4.574597333857232,
2.105267974445153
],
[
2.2465303365940916,
2.367170649343322,
-0.014369302548885333
... | [
[
4.438222002129867,
0,
2.7176271844068493e-16
],
[
-2.219111001064933,
6.941767983200555,
-2.1663361531037326
],
[
0,
0,
8.51446965
]
] | [
57,
57,
57,
57,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.024001 | 2.1601 | 0 | 15 | 15 | [
"Cr",
"La",
"O"
] |
mp-1185779 | mp-1185779 | Mg2Sc | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24711988
_cell_length_b 6.24711988
_cell_length_c 7.49758274
_cell_angle_alpha 75.57614203
_cell_angle_beta 75.57614203
_cell_angle_gamma 29.74610811
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.07564401
_cell_length_b 3.20700000
_cell_length_c 7.49758274
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.93528436
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6035000010723712,
3.544296962800457,
5.484075007815249
],
[
5.401585879239833e-16,
1.6480975043172572,
3.5361538737038947
],
[
1.603500001072371,
4.185752057523046,
2.4053138861394876
],
[
-2.0844090931051617e-17,
2.2895525990398453,
0.4573927520281338... | [
[
3.2070000021447447,
0,
1.9637211437460583e-16
],
[
-1.6035000010723741,
5.833849561840302,
-1.5561149801566179
],
[
0,
0,
7.49758274
]
] | [
12,
12,
12,
12,
21,
21
] | [
1,
1,
1
] | -0.009238 | 0 | 0.030206 | 12 | 12 | [
"Mg",
"Sc"
] |
mp-1114611 | mp-1114611 | Rb2ScTlBr6 | # generated using pymatgen
data_Rb2ScTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26218070
_cell_length_b 8.26218070
_cell_length_c 8.26218070
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2ScTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.68448800
_cell_length_b 11.68448800
_cell_length_c 11.68448800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.385086125619164,
1.6865105731392596,
4.131090349999999
],
[
7.155258376857495,
5.059531719417784,
12.393271049999997
],
[
0,
0,
0
],
[
4.770172251238331,
3.3730211462785213,
8.262180699999998
],
[
3.4719889537528226,
5.208929572028752,
... | [
[
7.155258376857496,
0,
4.131090349999999
],
[
2.385086125619164,
6.746042292557047,
4.131090349999999
],
[
0,
0,
8.2621807
]
] | [
37,
37,
21,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.888061 | 3.11 | 0.03549 | 225 | 225 | [
"Br",
"Rb",
"Sc",
"Tl"
] |
mp-754884 | mp-754884 | LiFe2O2F3 | # generated using pymatgen
data_LiFe2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32375015
_cell_length_b 5.32375015
_cell_length_c 10.22395600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.76285407
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiFe2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83628600
_cell_length_b 9.93238000
_cell_length_c 10.22395600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3325466416728666e-16,
1.8389900885788066,
7.667967
],
[
1.9181429991048453,
3.1271999092575733,
2.5559890000000007
],
[
4.191321989090018e-17,
1.5131980923407446,
4.5261657691120005
],
[
4.191321989090018e-17,
1.5131980923407446,
0.5858122308879998
]... | [
[
3.836285998209691,
0,
1.0867313772679656e-15
],
[
-1.9181429991048453,
4.96618999783638,
3.259856790328871e-16
],
[
0,
0,
10.223956
]
] | [
3,
3,
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.320139 | 1.7563 | 0.074795 | 63 | 63 | [
"F",
"Fe",
"Li",
"O"
] |
mp-1189574 | mp-1189574 | YWC2 | # generated using pymatgen
data_YWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39053500
_cell_length_b 5.73763900
_cell_length_c 10.81983800
_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_YWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39053500
_cell_length_b 5.73763900
_cell_length_c 10.81983800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0.84763375,
0.48955257239699995,
9.33973826079
],
[
0.8476337499999997,
3.358372072397,
6.89001873921
],
[
2.5429012499999994,
5.248086427603,
1.4800997392100006
],
[
2.54290125,
2.379266927603,
3.9298192607900004
],
[
0.8476337499999999,
2.3... | [
[
3.390535,
0,
2.0761039175735356e-16
],
[
-3.51329061800651e-16,
5.737639,
3.51329061800651e-16
],
[
0,
0,
10.819838
]
] | [
39,
39,
39,
39,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.269859 | 0 | 0 | 62 | 62 | [
"C",
"W",
"Y"
] |
mp-7823 | mp-7823 | V2NiSe4 | # generated using pymatgen
data_V2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69683584
_cell_length_b 6.69683584
_cell_length_c 6.19321991
_cell_angle_alpha 64.17364278
_cell_angle_beta 64.17364278
_cell_angle_gamma 29.37128425
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.95611800
_cell_length_b 3.39550400
_cell_length_c 6.19321991
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.76664344
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.961790584217243,
3.8010670659439056,
0.7887068946746046
],
[
0.6156900659192656,
1.7285379342436198,
2.349269252707823
],
[
0,
0,
0
],
[
1.408683629056431,
5.407185075088373,
-1.3217659473356937
],
[
1.1687970210800773,
0.12241992509915178,... | [
[
3.2845773403532514,
0,
-0.8608130536200089
],
[
-0.7070966902167425,
5.529605000187526,
-2.6980466389975635
],
[
0,
0,
6.69683584
]
] | [
23,
23,
28,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.860396 | 0 | 0.014598 | 12 | 12 | [
"V",
"Ni",
"Se"
] |
mp-558836 | mp-558836 | MoF6 | # generated using pymatgen
data_MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67938594
_cell_length_b 5.67938594
_cell_length_c 5.67938594
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55799000
_cell_length_b 6.55799000
_cell_length_c 6.55799000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
0,
0,
0
],
[
3.440028877380514,
3.316093609494683,
0.8144504470578132
],
[
4.591835746476526,
1.3211055921558152,
-0.8144504483168449
],
[
1.1518068690960104,
4.637199201650499,
0.8144504474165016
],
[
-1.1518068690960115,
4.637199201650498,
... | [
[
5.354576415904694,
0,
-1.8931286475060214
],
[
-2.677288207952347,
4.637199201650499,
-1.8931286462469894
],
[
0,
0,
5.6793859399999995
]
] | [
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.585686 | 4.2497 | 0.005082 | 229 | 229 | [
"F",
"Mo"
] |
mp-1206405 | mp-1206405 | Cs(PRh)2 | # generated using pymatgen
data_Cs(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79223702
_cell_length_b 7.79223702
_cell_length_c 7.79223702
_cell_angle_alpha 150.53890878
_cell_angle_beta 150.53890878
_cell_angle_gamma 42.15091476
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96272000
_cell_length_b 3.96272000
_cell_length_c 14.54199201
_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
],
[
1.2007150080506284,
1.2867915118665827,
4.566932620408497
],
[
2.3668425456184363,
2.536516056854416,
1.2100743998467183
],
[
2.8081267058194608,
0.9558268921802496,
2.8885035103140013
],
[
0.7594308478496035,
2.867480676540749,
... | [
[
3.832474634804389,
0,
-1.007614999499605
],
[
-0.264917081135325,
3.8233075687209976,
-1.007615000245182
],
[
0,
0,
7.79223702
]
] | [
55,
15,
15,
45,
45
] | [
1,
1,
1
] | -0.736792 | 0 | 0 | 139 | 139 | [
"Cs",
"P",
"Rh"
] |
mp-1206178 | mp-1206178 | Sr2ScReO6 | # generated using pymatgen
data_Sr2ScReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73094490
_cell_length_b 5.73094490
_cell_length_c 5.73094490
_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_Sr2ScReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10478000
_cell_length_b 8.10478000
_cell_length_c 8.10478000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.963143871088869,
3.5094726872513906,
8.596417349999998
],
[
1.6543812903629558,
1.1698242290837955,
2.8654724499999977
],
[
3.3087625807259124,
2.339648458167593,
5.730944899999998
],
[
0,
0,
0
],
[
2.458413906241933,
3.542223086368821,
... | [
[
4.963143871088869,
0,
2.8654724500000004
],
[
1.6543812903629562,
4.679296916335188,
2.86547245
],
[
0,
0,
5.730944899999999
]
] | [
38,
38,
21,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.067847 | 0 | 0.011358 | 225 | 225 | [
"O",
"Re",
"Sc",
"Sr"
] |
mp-753405 | mp-753405 | LiCuF3 | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81222000
_cell_length_b 3.27909600
_cell_length_c 7.74363276
_cell_angle_alpha 73.69905890
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27909600
_cell_length_b 9.81222000
_cell_length_c 7.74363276
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.30094110
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9901266615754001,
3.8534548274521443,
8.0117266911
],
[
-1.008969660726557,
7.295061176679653,
3.1056166911000003
],
[
3.182471661292452,
0.13728282607487866,
6.7066033089
],
[
1.183375338990495,
3.5788891753023866,
1.8004933089000001
],
[
0.52... | [
[
3.2790959999999996,
0,
2.0078672102484443e-16
],
[
-1.1055939994341037,
7.432344002754532,
4.601074603579698e-16
],
[
0,
0,
9.81222
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.334988 | 0.4592 | 0.019154 | 14 | 14 | [
"Cu",
"F",
"Li"
] |
mp-1183596 | mp-1183596 | CaLuPd2 | # generated using pymatgen
data_CaLuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90715136
_cell_length_b 4.90715136
_cell_length_c 4.90715136
_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_CaLuPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93976001
_cell_length_b 6.93976001
_cell_length_c 6.93976001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8331451586502387,
2.0033361537674215,
4.907151360000001
],
[
0,
0,
0
],
[
4.249717737975358,
3.0050042306511315,
7.360727040000001
],
[
1.4165725793251194,
1.0016680768837107,
2.4535756800000015
]
] | [
[
4.249717737975358,
0,
2.4535756800000006
],
[
1.4165725793251194,
4.006672307534841,
2.4535756800000006
],
[
0,
0,
4.90715136
]
] | [
20,
71,
46,
46
] | [
1,
1,
1
] | -0.808059 | 0 | 0.042178 | 225 | 225 | [
"Ca",
"Lu",
"Pd"
] |
mp-10897 | mp-10897 | PrAl2Ni3 | # generated using pymatgen
data_PrAl2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32139503
_cell_length_b 5.32139503
_cell_length_c 3.82734100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998795
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_PrAl2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32139503
_cell_length_b 5.32139503
_cell_length_c 3.82734100
_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
],
[
3.8273410000000014,
3.0723092260861558,
-6.461439969978348e-7
],
[
5.881273468208968e-16,
1.5361546130430779,
2.660697191928002
],
[
1.913670500000001,
2.3042319195646166,
1.3303482728920026
],
[
1.913670500000001,
2.304231919564... | [
[
3.827341,
0,
2.343570452447715e-16
],
[
1.7643820404626903e-15,
4.608463839129233,
-2.660698484215995
],
[
0,
0,
5.32139503
]
] | [
59,
13,
13,
28,
28,
28
] | [
1,
1,
1
] | -0.528526 | 0 | 0.008082 | 191 | 191 | [
"Pr",
"Al",
"Ni"
] |
mp-1079394 | mp-1079394 | LiDyGe | # generated using pymatgen
data_LiDyGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05968117
_cell_length_b 7.05968117
_cell_length_c 4.27369800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999225
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiDyGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05968117
_cell_length_b 7.05968117
_cell_length_c 4.27369800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1368490000000007,
1.4355779969277709,
6.230849697577302
],
[
2.136849000000002,
4.678285716367707,
2.7010086739588894
],
[
2.1368490000000024,
6.113863713295479,
-1.872178855495429
],
[
1.355264338712504e-15,
3.539872065224662,
5.015934761036508
],
... | [
[
4.273698,
0,
2.6168852881112226e-16
],
[
2.340734724222836e-15,
6.113863713295479,
-3.529841411979619
],
[
0,
0,
7.05968117
]
] | [
3,
3,
3,
66,
66,
66,
32,
32,
32
] | [
1,
1,
1
] | -0.714052 | 0 | 0 | 189 | 189 | [
"Dy",
"Ge",
"Li"
] |
mp-2628 | mp-2628 | DyCo2 | # generated using pymatgen
data_DyCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06774521
_cell_length_b 5.06774521
_cell_length_c 5.06774521
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16687401
_cell_length_b 7.16687401
_cell_length_c 7.16687401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
4.388796091766904,
3.103347477733397,
7.601617814999999
],
[
0,
0,
0
],
[
2.9258640611779363,
3.62057205735563,
5.067745209999999
],
[
2.1943980458834527,
1.5516737388666992,
3.8008089074999996
],
[
2.194398045883452,
1.5516737388666988,
... | [
[
4.388796091766905,
0,
2.5338726049999996
],
[
1.4629320305889677,
4.137796636977862,
2.5338726049999996
],
[
0,
0,
5.06774521
]
] | [
66,
66,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.203816 | 0 | 0 | 227 | 227 | [
"Co",
"Dy"
] |
mp-1212526 | mp-1212526 | Hf5CoSn3 | # generated using pymatgen
data_Hf5CoSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79175800
_cell_length_b 8.63158398
_cell_length_c 8.63158398
_cell_angle_alpha 119.99999987
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf5CoSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63158398
_cell_length_b 8.63158398
_cell_length_c 5.79175800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.343818499999999,
5.639403564056496,
5.375672805692777
],
[
1.4479394999999995,
1.8357674473145158,
7.571703147346596
],
[
4.343818499999999,
1.835767447314516,
1.059880824322956
],
[
1.4479394999999993,
5.639403564056496,
3.2559111487164194
],
[
... | [
[
5.791758,
0,
3.5464289480680377e-16
],
[
-4.577222126077297e-16,
7.475171011371012,
-4.315792006960627
],
[
0,
0,
8.63158398
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
27,
27,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.399763 | 0 | 0 | 193 | 193 | [
"Co",
"Hf",
"Sn"
] |
mp-1185928 | mp-1185928 | MgPb2 | # generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76913429
_cell_length_b 6.76913429
_cell_length_c 7.90281258
_cell_angle_alpha 74.01839509
_cell_angle_beta 74.01839509
_cell_angle_gamma 29.85423060
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.08141000
_cell_length_b 3.48732400
_cell_length_c 7.90281258
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.55552372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7436619992714855,
0.3603488788763994,
6.238372081913686
],
[
-4.460523345845985e-16,
5.909205002333141,
-0.19929660755942957
],
[
1.7436619992714852,
4.0571286293927935,
5.694025910554809
],
[
-5.294817872639285e-16,
1.6697828242902981,
3.7064614414118... | [
[
3.4873239985429714,
0,
2.1353700862026994e-16
],
[
-1.7436619992714861,
6.269553881209541,
-1.863737105645745
],
[
0,
0,
7.90281258
]
] | [
12,
12,
82,
82,
82,
82
] | [
1,
1,
1
] | 0.004727 | 0 | 0.03294 | 12 | 12 | [
"Mg",
"Pb"
] |
mp-1077788 | mp-1077788 | BPt2 | # generated using pymatgen
data_BPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95169624
_cell_length_b 2.95169624
_cell_length_c 10.39090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000543
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95169624
_cell_length_b 2.95169624
_cell_length_c 10.39090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4758479988706175,
0.8520813326763622,
7.79317725
],
[
-1.8324956358788524e-16,
1.7041626653527246,
2.5977257500000004
],
[
1.4758479988706175,
0.8520813326763622,
1.2075164467270019
],
[
-1.8324956358788524e-16,
1.7041626653527246,
9.183386553273
],
... | [
[
2.9516959977412354,
0,
8.361474244617416e-16
],
[
-1.475847998870618,
2.5562439980290868,
1.8073926761856388e-16
],
[
0,
0,
10.390903
]
] | [
5,
5,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.175723 | 0 | 0 | 194 | 194 | [
"B",
"Pt"
] |
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