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-1106297 | mp-1106297 | Ho4Ga12Fe | # generated using pymatgen
data_Ho4Ga12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41283797
_cell_length_b 7.41283797
_cell_length_c 7.41283797
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ho4Ga12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55960800
_cell_length_b 8.55960800
_cell_length_c 8.55960800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7472226658136223,
3.0262784286542526,
1.2354729947261145
],
[
5.241667997440867,
3.0262784286542526,
-3.7064189858216556
],
[
2.424215804336016e-17,
4.19886494069061e-17,
3.706418985
],
[
-4.440892098500626e-16,
6.052556857308505,
3.706418985
],
[
... | [
[
6.98889066325449,
0,
-2.4709459910955407
],
[
-3.4944453316272455,
6.052556857308505,
-2.47094598945223
],
[
0,
0,
7.41283797
]
] | [
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
26
] | [
1,
1,
1
] | -0.521508 | 0 | 0 | 229 | 229 | [
"Fe",
"Ga",
"Ho"
] |
mp-1104658 | mp-1104658 | Sm(Re2Si)2 | # generated using pymatgen
data_Sm(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45619700
_cell_length_b 7.45619700
_cell_length_c 4.15268000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45619700
_cell_length_b 7.45619700
_cell_length_c 4.15268000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.2828019474655235e-16,
3.7280984999999998,
3.7280985
],
[
2.07634,
0,
1.2713915674708077e-16
],
[
2.0763399999999996,
4.423008604203001,
1.1727479451450002
],
[
2.07634,
3.0331883957970005,
6.283449054855001
],
[
-4.255097174036786e-17,
0.6... | [
[
4.15268,
0,
2.5427831349416153e-16
],
[
-4.565603894931049e-16,
7.456197,
4.565603894931049e-16
],
[
0,
0,
7.456197
]
] | [
62,
62,
75,
75,
75,
75,
75,
75,
75,
75,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.433317 | 0 | 0 | 136 | 136 | [
"Re",
"Si",
"Sm"
] |
mp-675328 | mp-675328 | Ce4GeS3 | # generated using pymatgen
data_Ce4GeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07933499
_cell_length_b 7.07933499
_cell_length_c 7.07933499
_cell_angle_alpha 131.79383111
_cell_angle_beta 131.79383111
_cell_angle_gamma 70.55484378
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce4GeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78211200
_cell_length_b 5.78211200
_cell_length_c 11.55864600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.5282057831190013,
2.585589496032563,
-1.1806482954500488
],
[
1.5825796029242327,
5.171178992065126,
3.537390103481294
],
[
1.0758926406908693,
1.3179059932017496,
2.404840788396093
],
[
3.1456781313956,
3.853272998863376,
-0.04809898053340707
],
... | [
[
5.277982338324472,
0,
-2.3612965912372172
],
[
-1.056411566238003,
5.171178992065126,
-2.361296590900098
],
[
0,
0,
7.07933499
]
] | [
58,
58,
58,
58,
32,
16,
16,
16
] | [
1,
1,
1
] | -1.913134 | 0 | 0 | 139 | 139 | [
"Ce",
"Ge",
"S"
] |
mp-2109 | mp-2109 | CePt2 | # generated using pymatgen
data_CePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49474578
_cell_length_b 5.49474578
_cell_length_c 5.49474578
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77074400
_cell_length_b 7.77074400
_cell_length_c 7.77074400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.5861964776057798,
1.121610285609263,
2.7473728900000007
],
[
3.1723929552115604,
2.243220571218526,
5.494745780000001
],
[
5.551687671620229,
3.92563599963242,
9.615805114999999
],
[
4.75858943281734,
1.6824154284138944,
8.24211867
],
[
5.55168... | [
[
4.75858943281734,
0,
2.7473728899999994
],
[
1.586196477605779,
4.486441142437052,
2.7473728899999994
],
[
0,
0,
5.49474578
]
] | [
58,
58,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.997202 | 0 | 0.025197 | 227 | 227 | [
"Ce",
"Pt"
] |
mp-5318 | mp-5318 | MnCoSb | # generated using pymatgen
data_MnCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11895357
_cell_length_b 4.11895357
_cell_length_c 4.11895357
_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_MnCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82508000
_cell_length_b 5.82508000
_cell_length_c 5.82508000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3780789524190693,
1.681555753452526,
4.1189535699999995
],
[
1.1890394762095349,
0.8407778767262627,
2.059476785
],
[
0,
0,
0
]
] | [
[
3.5671184286286057,
0,
2.0594767849999998
],
[
1.1890394762095347,
3.363111506905052,
2.0594767849999998
],
[
0,
0,
4.11895357
]
] | [
25,
27,
51
] | [
1,
1,
1
] | -0.169336 | 0 | 0.011789 | 216 | 216 | [
"Mn",
"Co",
"Sb"
] |
mp-30625 | mp-30625 | Dy2Tl | # generated using pymatgen
data_Dy2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41406540
_cell_length_b 5.41406540
_cell_length_c 6.73281800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999266
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41406540
_cell_length_b 5.41406540
_cell_length_c 6.73281800
_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,
3.366409
],
[
2.707033000329196,
1.5629060002517345,
1.683204500000001
],
[
-5.233095440901847e-17,
3.12581200050347,
5.0496135
],
[
2.707033000329196,
1.5629060002517345,
5.049613500000001
],
[
-5.2330954409018... | [
[
5.41406600065839,
0,
1.533680076058177e-15
],
[
-2.707033000329194,
4.6887180007552045,
3.3151589312422175e-16
],
[
0,
0,
6.732818
]
] | [
66,
66,
66,
66,
81,
81
] | [
1,
1,
1
] | -0.258606 | 0 | 0.006682 | 194 | 194 | [
"Dy",
"Tl"
] |
mp-20980 | mp-20980 | NaNdTiO4 | # generated using pymatgen
data_NaNdTiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75920900
_cell_length_b 3.75920900
_cell_length_c 13.09858400
_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_NaNdTiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75920900
_cell_length_b 3.75920900
_cell_length_c 13.09858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8796045,
0,
7.643246439928
],
[
-1.1509258172939806e-16,
1.8796045,
5.455337560072
],
[
-1.1509258172939806e-16,
1.8796045,
1.4155639728800002
],
[
1.8796045,
0,
11.683020027120001
],
[
1.8796045,
0,
3.5515500657600003
],
[
-1.1... | [
[
3.759209,
0,
2.301851634587961e-16
],
[
-2.301851634587961e-16,
3.759209,
2.301851634587961e-16
],
[
0,
0,
13.098584
]
] | [
11,
11,
60,
60,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.33797 | 2.4555 | 0.005789 | 129 | 129 | [
"Na",
"Nd",
"O",
"Ti"
] |
mp-30333 | mp-30333 | Tb(NiB)2 | # generated using pymatgen
data_Tb(NiB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97205436
_cell_length_b 4.97205436
_cell_length_c 6.84796953
_cell_angle_alpha 59.45905867
_cell_angle_beta 59.45905867
_cell_angle_gamma 64.38262929
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb(NiB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41544001
_cell_length_b 5.29770400
_cell_length_c 6.84796953
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.90287298
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.890044306428793,
0.4916351679665336,
3.3757389469094385
],
[
-1.5623620294260598,
3.670954732518904,
0.40143167600790186
],
[
0.9833291374676889,
2.2148058587108888,
0.05272437228892256
],
[
1.3443531395350443,
1.947784041774549,
3.7244462506284184
]... | [
[
4.820168544075406,
0,
-1.2195490008609695
],
[
-2.492486267072672,
4.162589900485438,
-1.0870520169825233
],
[
0,
0,
6.083771640760834
]
] | [
65,
65,
28,
28,
28,
28,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.553519 | 0 | 0 | 15 | 15 | [
"B",
"Ni",
"Tb"
] |
mp-753595 | mp-753595 | Mg3Fe2O5 | # generated using pymatgen
data_Mg3Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30501795
_cell_length_b 5.30913080
_cell_length_c 7.99251847
_cell_angle_alpha 71.64722046
_cell_angle_beta 75.84492425
_cell_angle_gamma 98.89508358
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg3Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73887522
_cell_length_b 4.22154424
_cell_length_c 6.88268864
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.88095874
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.257318980243778,
0.9776000162925924,
5.127255899131234
],
[
2.8292716272381866,
0.9776146469349726,
0.4823399129707478
],
[
2.5970266872211445,
0.030724348997502225,
3.3226637440462476
],
[
0.025011115661905912,
0.030734102759089013,
7.967689545198415
... | [
[
5.14394376707149,
0,
-1.2973272413036616
],
[
-1.2682366784551906,
4.876880793254343,
-1.6716696166756362
],
[
0,
0,
7.99251847
]
] | [
12,
12,
12,
12,
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.419043 | 2.1937 | 0.005587 | 12 | 12 | [
"Fe",
"Mg",
"O"
] |
mp-4608 | mp-4608 | KPF6 | # generated using pymatgen
data_KPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88672629
_cell_length_b 4.88672629
_cell_length_c 4.88672632
_cell_angle_alpha 97.77556296
_cell_angle_beta 97.77556296
_cell_angle_gamma 97.77556664
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP... | # generated using pymatgen
data_KPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36354591
_cell_length_b 7.36354591
_cell_length_c 7.22879115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.0421214790530433,
2.3910824642151636,
1.7822233029555181
],
[
0,
0,
0
],
[
0.33283402513913396,
4.42034154778036,
0.5086183642726647
],
[
4.280008360166529,
1.2338224623596663,
0.2609616181293991
],
[
2.9966706885964616,
3.76181830847579,
... | [
[
4.84179593981452,
0,
-0.6611398570444821
],
[
-0.7575529817084329,
4.782164928430327,
-0.6611398570444821
],
[
0,
0,
4.88672632
]
] | [
19,
15,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.092881 | 7.2408 | 0 | 148 | 148 | [
"K",
"P",
"F"
] |
mp-3890 | mp-3890 | Sm2Cr2Fe15 | # generated using pymatgen
data_Sm2Cr2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40080617
_cell_length_b 6.40080617
_cell_length_c 6.40080672
_cell_angle_alpha 82.28631614
_cell_angle_beta 82.28631614
_cell_angle_gamma 82.28632622
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm2Cr2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42272775
_cell_length_b 8.42272775
_cell_length_c 12.48622735
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4294090219909936,
2.1570726664665525,
2.7806535208635323
],
[
4.664087380734371,
4.141243945306705,
5.338422175704869
],
[
6.482980447832,
5.756239395947769,
7.420291208591848
],
[
0.6105159548933639,
0.542077215825489,
0.6987844879765526
],
[
... | [
[
6.342886374273997,
0,
0.8591344882842004
],
[
0.7506100284513673,
6.298316611773258,
0.8591344882842004
],
[
0,
0,
6.40080672
]
] | [
62,
62,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.043924 | 0 | 0.043924 | 166 | 166 | [
"Cr",
"Fe",
"Sm"
] |
mp-7684 | mp-7684 | Tl3AsSe3 | # generated using pymatgen
data_Tl3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40150600
_cell_length_b 6.40150600
_cell_length_c 6.40150616
_cell_angle_alpha 106.68506667
_cell_angle_beta 106.68506667
_cell_angle_gamma 106.68506134
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tl3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27082025
_cell_length_b 10.27082025
_cell_length_c 7.23493381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.100767088440673,
2.4982355011345994,
3.0518846382441334
],
[
0.6351147089853116,
4.75963240588997,
3.0518846382441334
],
[
3.1057407991232058,
4.75963240588997,
-0.2678549166583723
],
[
1.1020632850771859,
1.6889420155332302,
0.8201806286435591
],
... | [
[
6.131985689382922,
0,
-1.8379419395723722
],
[
-2.4696116466227207,
5.612688019983149,
-1.8379419395723722
],
[
0,
0,
6.40150616
]
] | [
81,
81,
81,
33,
34,
34,
34
] | [
1,
1,
1
] | -0.517381 | 1.192 | 0 | 160 | 160 | [
"As",
"Se",
"Tl"
] |
mp-753785 | mp-753785 | NbOF3 | # generated using pymatgen
data_NbOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35749100
_cell_length_b 9.35749100
_cell_length_c 3.86005500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35749100
_cell_length_b 9.35749100
_cell_length_c 3.86005500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-2.1128046679285724e-16,
3.4504718738489997,
5.907019126151
],
[
1.9300274999999996,
8.129217373849,
8.129217373849002
],
[
1.9300275,
1.2282736261509999,
1.228273626151
],
[
-3.6170060326715074e-16,
5.907019126150999,
3.450471873849
],
[
1.93002... | [
[
3.860055,
0,
2.363602000141368e-16
],
[
-5.729810700600083e-16,
9.357491,
5.729810700600083e-16
],
[
0,
0,
9.357491
]
] | [
41,
41,
41,
41,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.260546 | 3.2785 | 0.0337 | 136 | 136 | [
"F",
"Nb",
"O"
] |
mp-1078155 | mp-1078155 | SnPPt5 | # generated using pymatgen
data_SnPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99595400
_cell_length_b 3.99595400
_cell_length_c 7.16021900
_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_SnPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99595400
_cell_length_b 3.99595400
_cell_length_c 7.16021900
_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
],
[
1.9979769999999997,
1.997977,
3.5801095000000003
],
[
1.9979769999999997,
1.997977,
2.446816137820031e-16
],
[
1.997977,
0,
5.014530492707999
],
[
-1.2234080689100156e-16,
1.997977,
5.014530492707999
],
[
1.997977,
... | [
[
3.995954,
0,
2.446816137820031e-16
],
[
-2.446816137820031e-16,
3.995954,
2.446816137820031e-16
],
[
0,
0,
7.160219
]
] | [
50,
15,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.377352 | 0 | 0.016111 | 123 | 123 | [
"P",
"Pt",
"Sn"
] |
mp-765860 | mp-765860 | Fe2CoO4 | # generated using pymatgen
data_Fe2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93291387
_cell_length_b 5.93291387
_cell_length_c 5.93291387
_cell_angle_alpha 120.49478921
_cell_angle_beta 120.20238002
_cell_angle_gamma 89.39747524
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Fe2CoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88848800
_cell_length_b 5.91475600
_cell_length_c 8.43440801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8426427476441956,
2.4213384799771167,
-1.4741634276460687
],
[
1.7134799667868021,
2.4213384799771167,
0.031194807452642692
],
[
0,
0,
0
],
[
4.269602681217799,
2.4213384799771167,
-1.429903892448646
],
[
1.713804889271734,
4.2278410077645... | [
[
5.112245428861995,
0,
-2.9221973998025774
],
[
-1.6852854952883911,
4.842676959954233,
-2.9483268552921373
],
[
0,
0,
5.93291387
]
] | [
26,
26,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.530939 | 1.2323 | 0.055381 | 74 | 74 | [
"Co",
"Fe",
"O"
] |
mp-1101797 | mp-1101797 | YFeCo3B | # generated using pymatgen
data_YFeCo3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03469200
_cell_length_b 5.03469185
_cell_length_c 6.82510700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YFeCo3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03469192
_cell_length_b 5.03469192
_cell_length_c 6.82510700
_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,
3.4125535
],
[
1.0000000253660096e-7,
2.906780752538002,
6.825107000000001
],
[
2.517345975211325,
1.4533903762690008,
6.825107000000001
],
[
2.5173459252113237,
5.0323783833476605e-18,
1.9522672564940016
],
[
1... | [
[
5.034691850422647,
0,
1.4262121258120396e-15
],
[
-2.5173457752113206,
4.360171128807003,
3.082859629397883e-16
],
[
0,
0,
6.825107
]
] | [
39,
39,
26,
26,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.318716 | 0 | 0 | 191 | 191 | [
"B",
"Co",
"Fe",
"Y"
] |
mp-1226471 | mp-1226471 | CeZnGa3 | # generated using pymatgen
data_CeZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28276000
_cell_length_b 4.28276000
_cell_length_c 6.17231494
_cell_angle_alpha 69.70015940
_cell_angle_beta 69.70015940
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeZnGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28276000
_cell_length_b 4.28276000
_cell_length_c 10.75666400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.8751627952789263,
0.9947442038450541,
1.6003265136595983
],
[
1.3330377020920632,
1.5298290480237542,
3.60369997813895
],
[
2.134098784500312,
2.449147767356461,
-0.40304695064551316
],
[
0.5919736913134485,
2.984232611535162,
... | [
[
4.016757347261665,
0,
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],
[
-0.54962086066929,
3.9789768153802147,
-1.4858309559919223
],
[
0,
0,
6.17231493982576
]
] | [
58,
30,
31,
31,
31
] | [
1,
1,
1
] | -0.435974 | 0 | 0.010981 | 119 | 119 | [
"Ce",
"Ga",
"Zn"
] |
mp-1220313 | mp-1220313 | Nd2SbO2 | # generated using pymatgen
data_Nd2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47861866
_cell_length_b 7.47861866
_cell_length_c 7.47861866
_cell_angle_alpha 148.96709829
_cell_angle_beta 148.96709829
_cell_angle_gamma 44.45973804
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00128600
_cell_length_b 4.00128600
_cell_length_c 13.84551801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3609963140889056,
2.5505713951679208,
1.0253767042128845
],
[
1.197277195780241,
1.2934120012899581,
4.312433552663976
],
[
0,
0,
0
],
[
2.817295310716195,
0.9609958491144697,
2.668905128448143
],
[
0.7409781991529522,
2.8829875473434097,
... | [
[
3.8554538664978164,
0,
-1.0704042015421447
],
[
-0.29718035662866904,
3.843983396457879,
-1.070404201580993
],
[
0,
0,
7.4786186599999995
]
] | [
60,
60,
51,
8,
8
] | [
1,
1,
1
] | -2.911821 | 0 | 0 | 139 | 139 | [
"Nd",
"O",
"Sb"
] |
mp-21345 | mp-21345 | LaGe | # generated using pymatgen
data_LaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14114100
_cell_length_b 6.12078600
_cell_length_c 8.53301800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14114100
_cell_length_b 6.12078600
_cell_length_c 8.53301800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
1.03528525,
0.7194983943,
1.5483161161
],
[
3.1058557499999995,
5.401287605699999,
6.984701883900001
],
[
3.1058557499999995,
3.7798913943000003,
2.7181928839000005
],
[
1.0352852499999998,
2.3408946057,
5.814825116100001
],
[
1.0352852499999998,... | [
[
4.141141,
0,
2.5357175352339347e-16
],
[
-3.7479004915829657e-16,
6.120786,
3.7479004915829657e-16
],
[
0,
0,
8.533018
]
] | [
57,
57,
57,
57,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.835622 | 0 | 0.016156 | 62 | 62 | [
"La",
"Ge"
] |
mp-571419 | mp-571419 | Zr2Al4C5 | # generated using pymatgen
data_Zr2Al4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.87383771
_cell_length_b 13.87383771
_cell_length_c 13.87383764
_cell_angle_alpha 13.90344802
_cell_angle_beta 13.90344802
_cell_angle_gamma 13.90344570
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zr2Al4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35838427
_cell_length_b 3.35838427
_cell_length_c 41.21303329
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.310657669679331,
2.5134259543090707,
6.267790329284244
],
[
0.6651052542831395,
0.3878045849525634,
8.418997925181547
],
[
1.5448400422914,
0.9007537492161775,
1.2038808753138777
],
[
2.045307252946469,
1.1925624180856516,
10.973152510060943
],
[
... | [
[
3.333695337217209,
0,
0.40647530723289327
],
[
1.642067586745261,
2.9012305392616344,
0.40647530723289327
],
[
0,
0,
13.87383764
]
] | [
40,
40,
13,
13,
13,
13,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.348177 | 0 | 0.038662 | 166 | 166 | [
"Zr",
"Al",
"C"
] |
mp-1100997 | mp-1100997 | TlCr5Te8 | # generated using pymatgen
data_TlCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12184258
_cell_length_b 9.47637743
_cell_length_c 10.36956169
_cell_angle_alpha 104.06281960
_cell_angle_beta 101.27229766
_cell_angle_gamma 90.24114337
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TlCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12184258
_cell_length_b 9.47637743
_cell_length_c 10.36956169
_cell_angle_alpha 104.06281960
_cell_angle_beta 101.27229766
_cell_angle_gamma 90.24114337
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.4273940846420308,
9.07614468032581,
6.940066930219482
],
[
0.37853141124593004,
4.480934423341985,
2.0470834692994115
],
[
0.43131326581551543,
7.60845746752821,
2.137321940420149
],
[
1.7810782558036973,
4.586536308165227,
-1.5332574361110052
],
[... | [
[
4.042329282529918,
0,
-0.8057048007193537
],
[
-0.49961992133709177,
9.178781818621637,
-2.302623168509644
],
[
0,
0,
10.36956169
]
] | [
81,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.45378 | 0 | 0.012515 | 1 | 1 | [
"Cr",
"Te",
"Tl"
] |
mp-675800 | mp-675800 | Li5TiP3 | # generated using pymatgen
data_Li5TiP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16223988
_cell_length_b 7.16223988
_cell_length_c 8.23731155
_cell_angle_alpha 73.31453419
_cell_angle_beta 73.31453419
_cell_angle_gamma 48.48022540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5TiP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.06153201
_cell_length_b 5.88108000
_cell_length_c 8.23731155
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.35354283
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.430172797375217,
4.069687150870026,
6.094996805943962
],
[
4.370712799051365,
2.1288694809836004,
4.204565821797186
],
[
1.4964143419929756,
4.07067272137449,
2.147218345852298
],
[
-1.4301727973752174,
4.069687150870027,
1.9763410309439624
],
[
... | [
[
5.881080003352294,
0,
3.601122900817446e-16
],
[
-2.9405400016761476,
6.198556631853627,
-2.0564046972588503
],
[
0,
0,
8.23731155
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.757087 | 0.6735 | 0.028075 | 15 | 15 | [
"Li",
"P",
"Ti"
] |
mp-1112160 | mp-1112160 | K2InCuBr6 | # generated using pymatgen
data_K2InCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62368449
_cell_length_b 7.62368449
_cell_length_c 7.62368449
_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_K2InCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78151800
_cell_length_b 10.78151800
_cell_length_c 10.78151800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2007681462591386,
1.5561780800391847,
3.811842245000002
],
[
6.602304438777414,
4.66853424011755,
11.435526734999998
],
[
0,
0,
0
],
[
4.401536292518276,
3.1123561600783667,
7.623684489999999
],
[
3.3231334916335435,
4.637448026790688,
... | [
[
6.602304438777413,
0,
3.8118422449999994
],
[
2.200768146259139,
6.224712320156733,
3.811842244999999
],
[
0,
0,
7.62368449
]
] | [
19,
19,
49,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.369457 | 0 | 0.064187 | 225 | 225 | [
"Br",
"Cu",
"In",
"K"
] |
mp-1095437 | mp-1095437 | LuSeO3F | # generated using pymatgen
data_LuSeO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92674700
_cell_length_b 4.29940100
_cell_length_c 6.52822166
_cell_angle_alpha 84.71402932
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuSeO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29940100
_cell_length_b 6.92674700
_cell_length_c 6.52822166
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.28597068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7705290382985435,
2.4013150579332985,
5.19506025
],
[
1.9274479621983156,
4.099143942392354,
1.7316867499999995
],
[
1.2928688342765309,
0.9620159283761942,
1.7316867499999993
],
[
2.405108166220327,
5.538443071949459,
5.19506025
],
[
1.7567098... | [
[
4.299401,
0,
2.6326238364504647e-16
],
[
-0.6014239995031412,
6.5004590003256535,
3.9973828800217103e-16
],
[
0,
0,
6.926747
]
] | [
71,
71,
34,
34,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.86253 | 3.9996 | 0 | 11 | 11 | [
"F",
"Lu",
"O",
"Se"
] |
mp-1102413 | mp-1102413 | GdGeIr | # generated using pymatgen
data_GdGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36384100
_cell_length_b 6.98141000
_cell_length_c 7.61977500
_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_GdGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36384100
_cell_length_b 6.98141000
_cell_length_c 7.61977500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.09096025,
0.00414695754,
2.3387984989499997
],
[
1.0909602499999997,
3.49485195754,
1.4710890010500004
],
[
3.2728807499999992,
6.977263042460001,
5.2809765010500005
],
[
3.2728807499999997,
3.4865580424600005,
6.1486859989500005
],
[
1.0909602... | [
[
4.363841,
0,
2.672081956318992e-16
],
[
-4.274880705017662e-16,
6.98141,
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],
[
0,
0,
7.619775
]
] | [
64,
64,
64,
64,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.899589 | 0 | 0 | 62 | 62 | [
"Gd",
"Ge",
"Ir"
] |
mp-643069 | mp-643069 | Li2HIO | # generated using pymatgen
data_Li2HIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65136900
_cell_length_b 6.67455300
_cell_length_c 10.49190800
_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_Li2HIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65136900
_cell_length_b 6.67455300
_cell_length_c 10.49190800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0012828607629997706,
3.7432027898010003,
9.330695098284
],
[
2.8244016392369997,
6.268626710199,
4.084741098284001
],
[
2.8269673607629997,
2.931350210199,
1.1612129017160004
],
[
5.650086139237,
0.40592628980100004,
6.407166901716001
],
[
5.65... | [
[
5.651369,
0,
3.460465478325289e-16
],
[
-4.0869849835946824e-16,
6.674553,
4.0869849835946824e-16
],
[
0,
0,
10.491908
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
1,
1,
1,
1,
53,
53,
53,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.662372 | 4.3363 | 0 | 62 | 62 | [
"H",
"I",
"Li",
"O"
] |
mp-1226798 | mp-1226798 | CdIn4As4S | # generated using pymatgen
data_CdIn4As4S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35606910
_cell_length_b 4.35606910
_cell_length_c 17.89518586
_cell_angle_alpha 83.00916115
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CdIn4As4S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35606910
_cell_length_b 4.35606910
_cell_length_c 53.15273350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.451562356816793,
3.7621502486196134,
1.0722532235560749
],
[
2.57911106406123,
1.5039772994867278,
14.757395848884206
],
[
5.161932615047674,
3.0101183243683516,
11.589346349002895
],
[
1.2911074835184662,
0.752893651408533,
7.366041564406927
],
[
... | [
[
4.323684448386136,
0,
0.5301799645013867
],
[
2.1293362911177844,
3.7630006867748245,
0.5301799643854586
],
[
0,
0,
17.89518586011593
]
] | [
48,
49,
49,
49,
49,
33,
33,
33,
33,
16
] | [
1,
1,
1
] | -0.349386 | 0.0099 | 0.010311 | 160 | 160 | [
"As",
"Cd",
"In",
"S"
] |
mp-4187 | mp-4187 | Ge2N2O | # generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54408233
_cell_length_b 5.54408233
_cell_length_c 5.17655800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.49879236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ge2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83484600
_cell_length_b 9.42878400
_cell_length_c 5.17655800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.97974872431,
3.326790830428073,
-1.5428010129801757
],
[
4.56802772431,
1.6348510892501278,
4.613230509070322
],
[
4.56802772431,
4.858018028185721,
-0.5952265549033067
],
[
1.9797487243100003,
0.10362389149247922,
3.6656560509934533
],
[
1.196... | [
[
5.176558,
0,
3.169727592650312e-16
],
[
-3.0381294477246186e-16,
4.9616419196782005,
-2.473652833909855
],
[
0,
0,
5.54408233
]
] | [
32,
32,
32,
32,
7,
7,
7,
7,
8,
8
] | [
1,
1,
1
] | -0.81864 | 2.639 | 0 | 36 | 36 | [
"Ge",
"N",
"O"
] |
mp-1224426 | mp-1224426 | HfAlIr | # generated using pymatgen
data_HfAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32297923
_cell_length_b 5.32297923
_cell_length_c 8.22219200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.53238015
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36055800
_cell_length_b 9.19787201
_cell_length_c 8.22219200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.03592999503921971,
3.0813142510587976,
5.837665875888
],
[
2.709036417030208,
1.5234167270084613,
6.754160729360001
],
[
2.709036417030208,
1.5234167270084613,
1.4680312706399998
],
[
0.03592999503921971,
3.0813142510587976,
2.3845261241120013
],
[... | [
[
5.32297923,
0,
3.259384737973671e-16
],
[
-2.623778193935014,
4.631403229264594,
3.259384737973671e-16
],
[
0,
0,
8.222192
]
] | [
72,
72,
72,
72,
13,
13,
13,
13,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.809674 | 0 | 0.050113 | 38 | 38 | [
"Al",
"Hf",
"Ir"
] |
mp-15622 | mp-15622 | HfSe3 | # generated using pymatgen
data_HfSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74951800
_cell_length_b 5.44819600
_cell_length_c 10.19817641
_cell_angle_alpha 83.81959539
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44819600
_cell_length_b 3.74951800
_cell_length_c 10.19817641
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.18040461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8121385,
1.5134327099730072,
6.424460585867663
],
[
0.9373795000000003,
3.9030975143318036,
3.1871666074348046
],
[
2.8121384999999997,
4.915891168732766,
1.4524436453939964
],
[
0.9373795000000005,
0.5006390555720448,
8.15918354790847
],
[
0.9... | [
[
3.749518,
0,
2.295917608522693e-16
],
[
-3.3166682008398904e-16,
5.41653022430481,
-0.5865492166975332
],
[
0,
0,
10.19817641
]
] | [
72,
72,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.366644 | 0.6109 | 0 | 11 | 11 | [
"Hf",
"Se"
] |
mp-1095053 | mp-1095053 | ThSnRh | # generated using pymatgen
data_ThSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59642026
_cell_length_b 7.59642026
_cell_length_c 4.13101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000228
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59642026
_cell_length_b 7.59642026
_cell_length_c 4.13101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0655060000000014,
3.8740737568659083,
-2.236697423611676
],
[
2.065506000000001,
2.7046190149727765,
1.5615126598516178
],
[
2.065506,
4.0539798650320395e-16,
4.47339515554932
],
[
4.131012000000001,
1.6572648109249701,
6.6395980192595605
],
[
... | [
[
4.131012,
0,
2.529515311519653e-16
],
[
2.518697722611856e-15,
6.578692771838685,
-3.7982098682107384
],
[
0,
0,
7.59642026
]
] | [
90,
90,
90,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.926533 | 0 | 0 | 189 | 189 | [
"Rh",
"Sn",
"Th"
] |
mp-1219205 | mp-1219205 | Sm3SOF5 | # generated using pymatgen
data_Sm3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78271000
_cell_length_b 9.60917400
_cell_length_c 9.65705747
_cell_angle_alpha 60.39839641
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60917400
_cell_length_b 3.78271000
_cell_length_c 9.65705747
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.60160359
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.78271,
3.4853948731794264,
-0.6938564365693137
],
[
3.7827099999999994,
7.252194340542796,
-1.490915736426345
],
[
-3.5873463184613895e-16,
5.858581136959718,
2.3241629808441195
],
[
1.8913549999999997,
4.970470209494065,
5.827287371327057
],
[
... | [
[
3.78271,
0,
2.316241846801342e-16
],
[
-5.115959079788692e-16,
8.354995225318225,
-4.746607182734384
],
[
0,
0,
9.65705747
]
] | [
62,
62,
62,
62,
62,
62,
16,
16,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.040586 | 3.5041 | 0.000796 | 6 | 6 | [
"F",
"O",
"S",
"Sm"
] |
mp-945077 | mp-945077 | YTe3 | # generated using pymatgen
data_YTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.19940885
_cell_length_b 13.19940885
_cell_length_c 4.34712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.04640257
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34651800
_cell_length_b 26.03853600
_cell_length_c 4.34712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0.7274046426604703,
3.260341499999999,
4.357637992020531
],
[
3.5597936237315597,
1.0867805,
8.126124462227928
],
[
3.968239289768995,
3.260341499999999,
10.57298587555498
],
[
0.31895897662303474,
1.0867805,
1.9107765786934758
],
[
2.46301255283... | [
[
4.2871982663920285,
0,
-0.7156463957515398
],
[
1.6643255219616716e-15,
4.347122,
2.66184452140152e-16
],
[
0,
0,
13.19940885
]
] | [
39,
39,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.249628 | 0 | 0 | 63 | 63 | [
"Te",
"Y"
] |
mp-1186915 | mp-1186915 | ReTc | # generated using pymatgen
data_ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76928821
_cell_length_b 2.76928821
_cell_length_c 4.46464400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000500
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_ReTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76928821
_cell_length_b 2.76928821
_cell_length_c 4.46464400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
1.3846440003555565,
0.7994246668924099,
2.2323220000000004
],
[
0,
0,
0
]
] | [
[
2.7692880007111134,
0,
7.844754443409309e-16
],
[
-1.384644000355557,
2.3982740006772296,
1.6956999711465016e-16
],
[
0,
0,
4.464644
]
] | [
75,
43
] | [
1,
1,
1
] | -0.003491 | 0 | 0 | 187 | 187 | [
"Re",
"Tc"
] |
mp-1078394 | mp-1078394 | Ba2LuBiO6 | # generated using pymatgen
data_Ba2LuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09049933
_cell_length_b 6.09049933
_cell_length_c 6.09049864
_cell_angle_alpha 60.03920328
_cell_angle_beta 60.03920328
_cell_angle_gamma 60.03920386
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2LuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09410780
_cell_length_b 6.09410780
_cell_length_c 14.91419346
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7638962609849425,
1.2476327986291675,
3.0527454179432616
],
[
5.270192607373125,
3.7276937978087883,
9.121033186414868
],
[
0,
0,
0
],
[
3.517044434179034,
2.487663298218978,
6.086889302179065
],
[
2.6816233296583643,
3.803453095892749,
... | [
[
5.276609546625579,
0,
3.041639982179064
],
[
1.7574793217324889,
4.975326596437956,
3.0416399821790656
],
[
0,
0,
6.09049864
]
] | [
56,
56,
71,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.864402 | 1.4518 | 0 | 148 | 148 | [
"Ba",
"Bi",
"Lu",
"O"
] |
mp-1103152 | mp-1103152 | CsBrF4 | # generated using pymatgen
data_CsBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71493071
_cell_length_b 7.71493071
_cell_length_c 7.71493071
_cell_angle_alpha 135.28960729
_cell_angle_beta 126.18246842
_cell_angle_gamma 72.48048622
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsBrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86870600
_cell_length_b 6.98311000
_cell_length_c 12.44488200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1641359938803308,
1.7174396672234737,
2.830686340013716
],
[
2.963786258057794,
4.372447988480915,
-0.5082561294466692
],
[
4.777779120509338,
3.044943827852194,
3.902607243875643
],
[
2.713817994540276,
1.842719529260236e-17,
-1.1160732164078813
],
... | [
[
5.427635989080552,
0,
-2.2321464328157625
],
[
-1.2997137371424277,
6.089887655704388,
-3.160354066617191
],
[
0,
0,
7.714930710000001
]
] | [
55,
55,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.967385 | 3.3083 | 0 | 71 | 71 | [
"Br",
"Cs",
"F"
] |
mp-752894 | mp-752894 | Li3Co2(SiO4)2 | # generated using pymatgen
data_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32835413
_cell_length_b 5.32835413
_cell_length_c 6.30728397
_cell_angle_alpha 89.05926344
_cell_angle_beta 89.05926344
_cell_angle_gamma 90.42026256
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50774400
_cell_length_b 7.56301600
_cell_length_c 6.30728397
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.33536949
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.9646280817738115,
0.916673156634637,
1.6352578856359843
],
[
3.6738505805227466,
1.64125330185629,
-0.08748205127198436
],
[
4.377802041855182,
4.355908947544115,
4.497061981820047
],
[
3.5419817144994505,
1.7721228923757437,
3.0661599337280157
],
... | [
[
5.3276359321366265,
0,
-0.08748205127198437
],
[
-0.040524703861593965,
5.3274818041707315,
-0.08748205127198437
],
[
0,
0,
6.30728397
]
] | [
3,
3,
3,
27,
27,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.401565 | 0.5112 | 0.060001 | 5 | 5 | [
"Co",
"Li",
"O",
"Si"
] |
mp-1104474 | mp-1104474 | Ce(Al2Cr)4 | # generated using pymatgen
data_Ce(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02367000
_cell_length_b 6.84941496
_cell_length_c 6.84941496
_cell_angle_alpha 82.27113371
_cell_angle_beta 68.48636939
_cell_angle_gamma 68.48636939
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01167800
_cell_length_b 9.01167800
_cell_length_c 5.02367000
_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
],
[
3.1375369525221997,
4.188822519604527,
5.739281857246748
],
[
3.872972063572305,
2.183396106810841,
3.873572798045986
],
[
1.536135725564394,
4.188822519604527,
2.9524262324739006
],
[
0.8007006138438639,
2.183396106810841,
4... | [
[
4.673672676686247,
0,
1.8422931308823811
],
[
2.336836339408257,
6.372218626415368,
0.9211465650252727
],
[
0,
0,
6.849414959385081
]
] | [
58,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.200249 | 0 | 0.018187 | 139 | 139 | [
"Al",
"Ce",
"Cr"
] |
mp-1095062 | mp-1095062 | Rb2Pu(Cl2O)2 | # generated using pymatgen
data_Rb2Pu(Cl2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78991231
_cell_length_b 7.21457690
_cell_length_c 7.21457690
_cell_angle_alpha 63.44591825
_cell_angle_beta 88.99315701
_cell_angle_gamma 88.99315701
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb2Pu(Cl2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.27344512
_cell_length_b 7.58703000
_cell_length_c 5.78991231
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.18370824
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.577162514283483,
5.440735070989176,
8.881332296422666
],
[
1.2819669194676888,
1.0124154212807523,
1.660205294396129
],
[
2.9295647168755856,
3.2265752461349644,
5.270768795409397
],
[
4.214770619844289,
5.561215390679855,
5.424152599694336
],
[
... | [
[
5.789018368598791,
0,
0.10173930172421247
],
[
0.07011106515238037,
6.453150492269929,
3.2252213890945822
],
[
0,
0,
7.2145769
]
] | [
37,
37,
94,
17,
17,
17,
17,
8,
8
] | [
1,
1,
1
] | -2.466982 | 0.3693 | 0 | 12 | 12 | [
"Cl",
"O",
"Pu",
"Rb"
] |
mp-989602 | mp-989602 | LaReN3 | # generated using pymatgen
data_LaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96989000
_cell_length_b 3.96989000
_cell_length_c 3.96989000
_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_LaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96989000
_cell_length_b 3.96989000
_cell_length_c 3.96989000
_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
],
[
1.9849449999999997,
1.984945,
1.9849450000000002
],
[
-1.2154282703667715e-16,
1.984945,
1.9849450000000002
],
[
1.984945,
0,
1.9849450000000002
],
[
1.9849449999999997,
1.984945,
2.430856540733543e-16
]
] | [
[
3.96989,
0,
2.430856540733543e-16
],
[
-2.430856540733543e-16,
3.96989,
2.430856540733543e-16
],
[
0,
0,
3.96989
]
] | [
57,
75,
7,
7,
7
] | [
1,
1,
1
] | -0.95145 | 0 | 0.007642 | 221 | 221 | [
"La",
"N",
"Re"
] |
mp-13446 | mp-13446 | Co2P | # generated using pymatgen
data_Co2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72631812
_cell_length_b 5.72631812
_cell_length_c 3.40791600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000142
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Co2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72631812
_cell_length_b 5.72631812
_cell_length_c 3.40791600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.7039580000000007,
1.9747332691775072,
1.1401128497922086
],
[
1.7039580000000012,
2.984403621934035,
4.003271934815551
],
[
1.703958000000002,
4.959136891111542,
0.5829335812035189
],
[
2.4486924643686344e-32,
5.648205444810181e-17,
1.4814328555527199
... | [
[
3.407916,
0,
2.0867467105815257e-16
],
[
1.8986396275003555e-15,
4.959136891111542,
-2.863158937094361
],
[
0,
0,
5.72631812
]
] | [
27,
27,
27,
27,
27,
27,
15,
15,
15
] | [
1,
1,
1
] | -0.50122 | 0 | 0.022114 | 189 | 189 | [
"Co",
"P"
] |
mp-684904 | mp-684904 | K2O | # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22695334
_cell_length_b 5.22695334
_cell_length_c 7.59035953
_cell_angle_alpha 70.34957383
_cell_angle_beta 70.34957383
_cell_angle_gamma 90.03292635
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2O... | # generated using pymatgen
data_K2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38990400
_cell_length_b 7.39415200
_cell_length_c 7.59035953
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.40553723
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2... | [
[
4.119739219345543,
3.314922117916607,
3.6459560625454572
],
[
1.5320753179953766,
0.37137536053258596,
4.2241377755063105
],
[
0.17197593388620971,
1.5670350080918123,
0.428958010506311
],
[
2.7596398352363765,
4.510581765475833,
-0.14922370245454356
]... | [
[
4.922545279460888,
0,
-1.757722728474116
],
[
-0.6308301262291351,
4.88195712600842,
-1.7577227284741155
],
[
0,
0,
7.59035953
]
] | [
19,
19,
19,
19,
8,
8
] | [
1,
1,
1
] | -1.208222 | 0.3822 | 0.039636 | 15 | 15 | [
"K",
"O"
] |
mvc-11733 | mvc-11733 | La2MgVO6 | # generated using pymatgen
data_La2MgVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52165846
_cell_length_b 5.52165846
_cell_length_c 5.52165838
_cell_angle_alpha 61.22105014
_cell_angle_beta 61.22105014
_cell_angle_gamma 61.22105368
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2MgVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62325183
_cell_length_b 5.62325183
_cell_length_c 13.39908672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.5965507743782823,
1.139561405756589,
2.6984885784355312
],
[
4.815866284069782,
3.437394814297346,
8.1397725467865
],
[
3.206208529224032,
2.288478110026967,
5.419130562611015
],
[
0,
0,
0
],
[
3.6967856700409545,
1.1095319959968146,
7.... | [
[
4.839643164662449,
0,
2.658301372611015
],
[
1.5727738937856146,
4.576956220053934,
2.658301372611015
],
[
0,
0,
5.52165838
]
] | [
57,
57,
12,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.369427 | 1.7391 | 0 | 148 | 148 | [
"La",
"Mg",
"O",
"V"
] |
mp-542729 | mp-542729 | Dy3Ni13B2 | # generated using pymatgen
data_Dy3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92826329
_cell_length_b 4.92826329
_cell_length_c 10.90637400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999046
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92826329
_cell_length_b 4.92826329
_cell_length_c 10.90637400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0,
0,
7.332267989208
],
[
0,
0,
3.5741060107919997
],
[
1.2320660001602528,
2.1340005002669344,
5.453187000000001
],
[
1.7763568394002505e-15,
4.268001000533869,
5.453187000000001
],
[
-1.232066000160251,
2.134000... | [
[
4.928264000641008,
0,
1.3960635696754938e-15
],
[
-2.464132000320502,
4.268001000533869,
3.0176909317269516e-16
],
[
0,
0,
10.906374
]
] | [
66,
66,
66,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.432917 | 0 | 0.003915 | 191 | 191 | [
"B",
"Dy",
"Ni"
] |
mp-1025193 | mp-1025193 | HfGa5Co | # generated using pymatgen
data_HfGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14095200
_cell_length_b 4.14095200
_cell_length_c 6.63491300
_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_HfGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14095200
_cell_length_b 4.14095200
_cell_length_c 6.63491300
_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
],
[
-1.267800903055708e-16,
2.070476,
2.012097081467
],
[
-1.267800903055708e-16,
2.070476,
4.622815918533001
],
[
2.070476,
0,
2.012097081467
],
[
2.070476,
0,
4.622815918533001
],
[
2.070476,
2.070476,
2.5356018... | [
[
4.140952,
0,
2.535601806111416e-16
],
[
-2.535601806111416e-16,
4.140952,
2.535601806111416e-16
],
[
0,
0,
6.634913
]
] | [
72,
31,
31,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.358145 | 0 | 0 | 123 | 123 | [
"Hf",
"Ga",
"Co"
] |
mp-1566 | mp-1566 | SmFe5 | # generated using pymatgen
data_SmFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08874800
_cell_length_b 5.08874796
_cell_length_c 3.94479400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000023
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08874798
_cell_length_b 5.08874798
_cell_length_c 3.94479400
_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
],
[
1.12482966315056e-15,
2.937990020828988,
2.5127180538324856e-8
],
[
5.624148315752801e-16,
1.4689950104144942,
2.5443739925635893
],
[
1.9723970000000008,
2.203492515621741,
1.2721870088453857
],
[
1.9723970000000008,
2.203492515... | [
[
3.944794,
0,
2.415489672697842e-16
],
[
1.68724449472584e-15,
4.406985031243482,
-2.544373942309229
],
[
0,
0,
5.08874796
]
] | [
62,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.006496 | 0 | 0.006496 | 191 | 191 | [
"Sm",
"Fe"
] |
mp-1184888 | mp-1184888 | HoMg3 | # generated using pymatgen
data_HoMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65271012
_cell_length_b 6.65271012
_cell_length_c 5.19008300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000117
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65271012
_cell_length_b 6.65271012
_cell_length_c 5.19008300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8925622500000006,
1.9204719666694916,
3.326355099216715
],
[
1.2975207500000014,
3.840943933338985,
7.843342859091865e-8
],
[
3.8925622500000014,
4.819222750800591,
-1.6944351900885934
],
[
3.8925622500000014,
4.819222750800591,
1.6944287341989261
],... | [
[
5.190083,
0,
3.1780092666295457e-16
],
[
2.2057976576272497e-15,
5.761415900008478,
-3.3263549423498575
],
[
0,
0,
6.652710119999999
]
] | [
67,
67,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.053407 | 0 | 0.011737 | 194 | 194 | [
"Ho",
"Mg"
] |
mp-865445 | mp-865445 | Lu2AgAu | # generated using pymatgen
data_Lu2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01256401
_cell_length_b 5.01256401
_cell_length_c 5.01256401
_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_Lu2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08883601
_cell_length_b 7.08883601
_cell_length_c 7.08883601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4470025902518648,
1.0231853439615926,
2.506282005
],
[
4.341007770755594,
3.0695560318847788,
7.518846015
],
[
2.8940051805037292,
2.0463706879231864,
5.01256401
],
[
0,
0,
0
]
] | [
[
4.341007770755595,
0,
2.5062820050000005
],
[
1.447002590251865,
4.092741375846372,
2.5062820050000005
],
[
0,
0,
5.012564009999999
]
] | [
71,
71,
47,
79
] | [
1,
1,
1
] | -0.63135 | 0 | 0 | 225 | 225 | [
"Ag",
"Au",
"Lu"
] |
mp-1094075 | mp-1094075 | P | # generated using pymatgen
data_P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.80988200
_cell_length_b 5.59831800
_cell_length_c 6.34420666
_cell_angle_alpha 76.07025759
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P
_c... | # generated using pymatgen
data_P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59831800
_cell_length_b 19.80988200
_cell_length_c 6.34420666
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.92974241
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P
_... | [
[
-0.2389707738424796,
4.261119670684553,
8.176845753611998
],
[
0.4097663945944383,
2.2265080882600357,
8.778491679834001
],
[
0.4097663945944384,
2.226508088260035,
11.031390320165999
],
[
-0.23897077384247944,
4.261119670684553,
11.633036246388
],
[... | [
[
5.598318,
0,
3.427981109654506e-16
],
[
-1.5272529988012826,
6.157633995492168,
3.8847061896491605e-16
],
[
0,
0,
19.809882
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | 0.06772 | 1.3057 | 0.06772 | 6 | 6 | [
"P"
] |
mp-1215816 | mp-1215816 | Zn2InCuSe4 | # generated using pymatgen
data_Zn2InCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10354895
_cell_length_b 7.10354895
_cell_length_c 7.10354895
_cell_angle_alpha 131.77319747
_cell_angle_beta 131.77319747
_cell_angle_gamma 70.58747355
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zn2InCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80422400
_cell_length_b 5.80422400
_cell_length_c 11.59584400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.7079569709735054,
1.297581741079654,
1.1804938296437277
],
[
0.5283918060754512,
3.8927452232389617,
1.1804938297287255
],
[
2.118174388524478,
2.595163482159308,
-2.3712806453137723
],
[
0,
0,
0
],
[
0.9810006018824902,
4.630970617700963,
... | [
[
5.297739553422533,
0,
-2.371280645398771
],
[
-1.0613907763735757,
5.190326964318615,
-2.3712806452287767
],
[
0,
0,
7.10354895
]
] | [
30,
30,
49,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.803738 | 0.5049 | 0.006335 | 121 | 121 | [
"Cu",
"In",
"Se",
"Zn"
] |
mp-1185457 | mp-1185457 | Lu2CoCu | # generated using pymatgen
data_Lu2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69989836
_cell_length_b 4.69989836
_cell_length_c 4.69989836
_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_Lu2CoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64666000
_cell_length_b 6.64666000
_cell_length_c 6.64666000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.070231374964821,
2.87808820623587,
7.049847539999999
],
[
1.35674379165494,
0.9593627354119572,
2.349949179999999
],
[
2.7134875833098797,
1.918725470823913,
4.699898359999998
],
[
0,
0,
0
]
] | [
[
4.070231374964821,
0,
2.3499491799999994
],
[
1.3567437916549394,
3.837450941647827,
2.3499491799999994
],
[
0,
0,
4.69989836
]
] | [
71,
71,
27,
29
] | [
1,
1,
1
] | -0.274582 | 0 | 0 | 225 | 225 | [
"Co",
"Cu",
"Lu"
] |
mp-10532 | mp-10532 | Yb2AlSi2 | # generated using pymatgen
data_Yb2AlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82302900
_cell_length_b 6.82302900
_cell_length_c 4.58687400
_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_Yb2AlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82302900
_cell_length_b 6.82302900
_cell_length_c 4.58687400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.293437,
2.2197223785119995,
5.631236878512
],
[
2.293436999999999,
5.6312368785119995,
4.6033066214880005
],
[
2.2934369999999995,
1.191792121488,
2.2197223785120004
],
[
2.2934369999999995,
4.6033066214880005,
1.1917921214880003
],
[
-2.088950... | [
[
4.586874,
0,
2.8086502810961083e-16
],
[
-4.1779003126697833e-16,
6.823029,
4.1779003126697833e-16
],
[
0,
0,
6.823029
]
] | [
70,
70,
70,
70,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.409333 | 0 | 0.023686 | 127 | 127 | [
"Al",
"Si",
"Yb"
] |
mp-1096943 | mp-1096943 | CuBrO2 | # generated using pymatgen
data_CuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22228280
_cell_length_b 6.22228280
_cell_length_c 6.22228301
_cell_angle_alpha 29.78182213
_cell_angle_beta 29.78182213
_cell_angle_gamma 29.78182077
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19799810
_cell_length_b 3.19799810
_cell_length_c 17.82609494
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2633171129426413,
1.3683573963757534,
3.9329616533699348
],
[
0,
0,
0
],
[
4.0181121369493304,
2.429272252933803,
3.556027565834315
],
[
0.5085220889359527,
0.3074425398177043,
4.309895740905557
]
] | [
[
3.0905993145877466,
0,
0.8218201483699349
],
[
1.4360349112975366,
2.736714792751507,
0.8218201483699349
],
[
0,
0,
6.22228301
]
] | [
29,
35,
8,
8
] | [
1,
1,
1
] | -0.521339 | 0 | 0.063284 | 166 | 166 | [
"Br",
"Cu",
"O"
] |
mp-754399 | mp-754399 | Na4CuO3 | # generated using pymatgen
data_Na4CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31237053
_cell_length_b 6.31237053
_cell_length_c 8.12208793
_cell_angle_alpha 68.52509544
_cell_angle_beta 68.52509544
_cell_angle_gamma 53.96161329
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na4CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.25064600
_cell_length_b 5.72774400
_cell_length_c 8.12208793
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.25550396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.6344002953432872,
4.928262071700368,
-1.4012172244685182
],
[
3.850619098616098,
0.6587961432826904,
2.0546566212657753
],
[
1.9744163625050062,
2.935420663092522,
0.26261931339544176
],
[
-0.8815570792726276,
3.9396575580541433,
1.3097654770076217
... | [
[
5.727744001511433,
0,
3.5072316788932147e-16
],
[
-2.863872000755718,
5.1287340273618875,
-2.3109188968633734
],
[
0,
0,
8.12208793
]
] | [
11,
11,
11,
11,
11,
11,
11,
11,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.376612 | 0.4418 | 0.038548 | 9 | 9 | [
"Cu",
"Na",
"O"
] |
mp-862941 | mp-862941 | PmMgRh2 | # generated using pymatgen
data_PmMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72799171
_cell_length_b 4.72799171
_cell_length_c 4.72799171
_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_PmMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68639000
_cell_length_b 6.68639000
_cell_length_c 6.68639000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7297072864948198,
1.9301945329348165,
4.7279917099999995
],
[
4.094560929742229,
2.8952917994022256,
7.091987565
],
[
1.3648536432474097,
0.9650972664674085,
2.3639958549999998
]
] | [
[
4.094560929742229,
0,
2.3639958549999998
],
[
1.364853643247409,
3.860389065869634,
2.3639958549999998
],
[
0,
0,
4.72799171
]
] | [
61,
12,
45,
45
] | [
1,
1,
1
] | -0.593269 | 0 | 0 | 225 | 225 | [
"Mg",
"Pm",
"Rh"
] |
mp-2857 | mp-2857 | ScN | # generated using pymatgen
data_ScN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19492764
_cell_length_b 3.19492764
_cell_length_c 3.19492764
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScN... | # generated using pymatgen
data_ScN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51831000
_cell_length_b 4.51831000
_cell_length_c 4.51831000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScN... | [
[
0,
0,
0
],
[
1.8445923329953753,
1.3043237471857443,
3.1949276399999995
]
] | [
[
2.766888499493064,
0,
1.5974638199999998
],
[
0.9222961664976879,
2.608647494371488,
1.5974638200000002
],
[
0,
0,
3.19492764
]
] | [
21,
7
] | [
1,
1,
1
] | -2.093245 | 0.325 | 0 | 225 | 225 | [
"Sc",
"N"
] |
mp-31059 | mp-31059 | Ba(AlGe)2 | # generated using pymatgen
data_Ba(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27756585
_cell_length_b 7.27756585
_cell_length_c 7.27756585
_cell_angle_alpha 145.92070013
_cell_angle_beta 145.92070013
_cell_angle_gamma 48.96456475
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26514000
_cell_length_b 4.26514000
_cell_length_c 13.24647200
_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
],
[
2.962668078012193,
1.014969679821789,
2.3889543705790435
],
[
0.7321847669857602,
3.0449090394653675,
2.388954370656607
],
[
2.3460689830485206,
2.577844352083696,
0.37713007455262315
],
[
1.3487838619494328,
1.4820343672034604,
... | [
[
4.07790973352541,
0,
-1.249828554459739
],
[
-0.38305688852745656,
4.059878719287156,
-1.249828554304611
],
[
0,
0,
7.277565850000001
]
] | [
56,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.392345 | 0 | 0.004233 | 139 | 139 | [
"Ba",
"Al",
"Ge"
] |
mp-1213642 | mp-1213642 | CsSrCl3 | # generated using pymatgen
data_CsSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72938600
_cell_length_b 5.72938600
_cell_length_c 5.72938600
_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_CsSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72938600
_cell_length_b 5.72938600
_cell_length_c 5.72938600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.864693,
2.864693,
2.8646930000000004
],
[
0,
0,
0
],
[
2.864693,
0,
1.7541185564949143e-16
],
[
-1.7541185564949143e-16,
2.864693,
1.7541185564949143e-16
],
[
0,
0,
2.864693
]
] | [
[
5.729386,
0,
3.5082371129898286e-16
],
[
-3.5082371129898286e-16,
5.729386,
3.5082371129898286e-16
],
[
0,
0,
5.729386
]
] | [
55,
38,
17,
17,
17
] | [
1,
1,
1
] | -2.652175 | 5.0089 | 0.012823 | 221 | 221 | [
"Cl",
"Cs",
"Sr"
] |
mp-27388 | mp-27388 | Ba(SiNi)2 | # generated using pymatgen
data_Ba(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21420160
_cell_length_b 4.21420160
_cell_length_c 11.43481500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.03033293
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35940200
_cell_length_b 6.50498199
_cell_length_c 11.43481500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.713260776636476,
3.2932242281125665,
2.858703750000002
],
[
0.6946433146364301,
0.843124337091174,
8.57611125
],
[
2.3470201397555592,
2.8486991205072503,
6.481344620520001
],
[
1.0608839515173472,
1.2876494446964897,
0.76393712052
],
[
2.34702... | [
[
4.2142016,
0,
2.5804542502008273e-16
],
[
-0.8062975087270935,
4.136348565203741,
2.5804542502008273e-16
],
[
0,
0,
11.434815
]
] | [
56,
56,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.5276 | 0 | 0 | 63 | 63 | [
"Ba",
"Si",
"Ni"
] |
mp-1025136 | mp-1025136 | EuAl3Cu2 | # generated using pymatgen
data_EuAl3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42787866
_cell_length_b 5.42787866
_cell_length_c 4.11565700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000806
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuAl3Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42787866
_cell_length_b 5.42787866
_cell_length_c 4.11565700
_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
],
[
2.0578285000000007,
2.350340213219973,
1.3569699956306867
],
[
2.0578285,
1.2183355778546482e-16,
2.71393933
],
[
2.0578285000000007,
2.350340213219973,
-1.3569693343693134
],
[
4.115657000000001,
3.1337869509599643,
4.408409... | [
[
4.115657,
0,
2.520113085719199e-16
],
[
1.7996877944326562e-15,
4.700680426439946,
-2.7139386687386273
],
[
0,
0,
5.42787866
]
] | [
63,
13,
13,
13,
29,
29
] | [
1,
1,
1
] | -0.370142 | 0 | 0 | 191 | 191 | [
"Eu",
"Al",
"Cu"
] |
mp-754840 | mp-754840 | TaAsO4 | # generated using pymatgen
data_TaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57809000
_cell_length_b 5.12719900
_cell_length_c 5.71334507
_cell_angle_alpha 79.09899422
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12719900
_cell_length_b 5.57809000
_cell_length_c 5.71334507
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.90100578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5356212805101723,
1.9024075945000005,
2.4420562558759777
],
[
2.535621280510172,
3.6756824055000004,
-0.41461627912402277
],
[
0.2559178551550888,
0.9960739532100003,
5.234797644709878
],
[
0.2559178551550886,
4.5820160467900015,
2.3781251097098783
]... | [
[
5.034680709706456,
0,
-0.9696183460056327
],
[
-3.41559503192793e-16,
5.57809,
3.41559503192793e-16
],
[
0,
0,
5.71334507
]
] | [
73,
73,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.568779 | 2.8095 | 0.055756 | 7 | 7 | [
"As",
"O",
"Ta"
] |
mp-1206564 | mp-1206564 | SmRe2SiC | # generated using pymatgen
data_SmRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81540873
_cell_length_b 5.81540873
_cell_length_c 7.33355100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.75942903
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00091000
_cell_length_b 10.92101799
_cell_length_c 7.33355100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.245449465272908e-16,
4.980006046459837,
5.500163250000001
],
[
2.0004549984198268,
0.48050294961894846,
1.8333877500000015
],
[
4.913213392009921e-16,
1.9051606677138957,
6.884246330883
],
[
2.0004549984198263,
3.55534832836489,
0.4493046691170017
],... | [
[
4.0009099968396535,
0,
1.1333655606541857e-15
],
[
-2.0004549984198268,
5.460508996078786,
3.560910843464038e-16
],
[
0,
0,
7.333551
]
] | [
62,
62,
75,
75,
75,
75,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.442283 | 0 | 0 | 63 | 63 | [
"C",
"Re",
"Si",
"Sm"
] |
mp-1183837 | mp-1183837 | Co3Ni | # generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98557919
_cell_length_b 4.98557919
_cell_length_c 4.02774600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998928
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98557919
_cell_length_b 4.98557919
_cell_length_c 4.02774600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.020809500000001,
3.6002846161189943,
-1.2502966868268544
],
[
1.0069365000000006,
0.717354081399152,
1.2424934475673903
],
[
1.006936500000001,
2.882930534719842,
2.492789055605757
],
[
1.0069365000000001,
0.7173540813991525,
3.74308547399974
],
[
... | [
[
4.027746,
0,
2.4662831233392775e-16
],
[
1.65303763705937e-15,
4.317638697518147,
-2.4927904028271155
],
[
0,
0,
4.98557919
]
] | [
27,
27,
27,
27,
27,
27,
28,
28
] | [
1,
1,
1
] | -0.025788 | 0 | 0 | 194 | 194 | [
"Co",
"Ni"
] |
mp-1184065 | mp-1184065 | Dy3Ho | # generated using pymatgen
data_Dy3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99780500
_cell_length_b 4.99780500
_cell_length_c 4.99780500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_Dy3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99780500
_cell_length_b 4.99780500
_cell_length_c 4.99780500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
2.4989025,
0,
2.4989025
],
[
-1.5301364740031592e-16,
2.4989025,
2.4989025
],
[
2.4989025,
2.4989025,
3.0602729480063183e-16
],
[
0,
0,
0
]
] | [
[
4.997805,
0,
3.0602729480063183e-16
],
[
-3.0602729480063183e-16,
4.997805,
3.0602729480063183e-16
],
[
0,
0,
4.997805
]
] | [
66,
66,
66,
67
] | [
1,
1,
1
] | 0.023993 | 0 | 0.023993 | 221 | 221 | [
"Dy",
"Ho"
] |
mp-755217 | mp-755217 | Cs2BaO2 | # generated using pymatgen
data_Cs2BaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05114300
_cell_length_b 7.35710800
_cell_length_c 11.50451800
_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_Cs2BaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05114300
_cell_length_b 7.35710800
_cell_length_c 11.50451800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9084272600679997,
4.390479269836001,
1.8304378409080002
],
[
4.142715739932,
0.711925269836,
1.8304378409080002
],
[
0.617144239932,
0.711925269836,
3.9218211590919996
],
[
6.4339987600679995,
4.390479269836001,
3.921821159092
],
[
0.6171442399... | [
[
7.051143,
0,
4.3175798526401326e-16
],
[
-4.504929381590692e-16,
7.357108,
4.504929381590692e-16
],
[
0,
0,
11.504518
]
] | [
55,
55,
55,
55,
55,
55,
55,
55,
56,
56,
56,
56,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.78999 | 1.4555 | 0.052516 | 60 | 60 | [
"Ba",
"Cs",
"O"
] |
mp-1102117 | mp-1102117 | YbAlPt | # generated using pymatgen
data_YbAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21060500
_cell_length_b 7.16715500
_cell_length_c 7.86925900
_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_YbAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21060500
_cell_length_b 7.16715500
_cell_length_c 7.86925900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.05265125,
0.20187008773,
2.569722264968
],
[
1.0526512499999998,
3.7854475877300002,
1.3649072350320002
],
[
3.1579537499999994,
6.96528491227,
5.299536735032
],
[
3.15795375,
3.38170741227,
6.504351764968
],
[
1.05265125,
0.994406920475000... | [
[
4.210605,
0,
2.578251967861921e-16
],
[
-4.388616714871474e-16,
7.167155,
4.388616714871474e-16
],
[
0,
0,
7.869259
]
] | [
70,
70,
70,
70,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.059425 | 0 | 0 | 62 | 62 | [
"Al",
"Pt",
"Yb"
] |
mp-20355 | mp-20355 | Ce2CoSi3 | # generated using pymatgen
data_Ce2CoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03831389
_cell_length_b 8.03831389
_cell_length_c 4.10653400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999909
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2CoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03831389
_cell_length_b 8.03831389
_cell_length_c 4.10653400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3326068625897479e-15,
3.4806920480837755,
-2.0095785277820775
],
[
4.106534,
5.561642352245739e-16,
4.019156944999999
],
[
1.332606862589748e-15,
3.4806920480837755,
2.0095784172179223
],
[
0,
0,
0
],
[
2.0532670000000017,
4.640922730778368... | [
[
4.106534,
0,
2.5145268593448885e-16
],
[
2.6652137251794957e-15,
6.961384096167551,
-4.019157055564155
],
[
0,
0,
8.03831389
]
] | [
58,
58,
58,
58,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.717145 | 0 | 0 | 191 | 191 | [
"Ce",
"Co",
"Si"
] |
mp-33746 | mp-33746 | SrCO3 | # generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37156250
_cell_length_b 4.37156250
_cell_length_c 8.37043780
_cell_angle_alpha 71.76304182
_cell_angle_beta 71.76304182
_cell_angle_gamma 72.89891294
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03280600
_cell_length_b 5.19440800
_cell_length_c 8.37043780
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.89563959
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.7371085883984277,
2.026331047094619,
3.712203526224679
],
[
1.3974502933051949,
2.026331047094619,
-0.8286035174619469
],
[
0.7946704359813814,
0.13941157604010976,
1.6811495598817403
],
[
2.000230150629009,
3.9132505181491286,
4.802410951644514
],
... | [
[
4.2691177634072455,
0,
-0.9408465409231024
],
[
-1.4742171767968555,
4.052662094189238,
-0.7163604940007917
],
[
0,
0,
8.140767546450148
]
] | [
38,
38,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.664232 | 4.2823 | 0.036158 | 12 | 12 | [
"C",
"O",
"Sr"
] |
mp-6616 | mp-6616 | Ba2HoCu3O7 | # generated using pymatgen
data_Ba2HoCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83672900
_cell_length_b 3.91933500
_cell_length_c 11.79118600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2HoCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83672900
_cell_length_b 3.91933500
_cell_length_c 11.79118600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9183644999999998,
1.9596675,
9.652960539574
],
[
1.9183644999999998,
1.9596675,
2.1382254604260003
],
[
1.9183644999999998,
1.9596675,
5.895593
],
[
0,
0,
7.609524423401999
],
[
0,
0,
4.181661576598
],
[
0,
0,
0
],
[... | [
[
3.836729,
0,
2.3493189445229127e-16
],
[
-2.3999005312680957e-16,
3.919335,
2.3999005312680957e-16
],
[
0,
0,
11.791186
]
] | [
56,
56,
67,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.191337 | 0 | 0.031852 | 47 | 47 | [
"Ba",
"Cu",
"Ho",
"O"
] |
mp-504598 | mp-504598 | Rb2PbO2 | # generated using pymatgen
data_Rb2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74360400
_cell_length_b 8.00042900
_cell_length_c 10.64833591
_cell_angle_alpha 85.19107121
_cell_angle_beta 109.69825947
_cell_angle_gamma 118.68422712
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2PbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74360400
_cell_length_b 8.00042900
_cell_length_c 10.64833591
_cell_angle_alpha 85.19107121
_cell_angle_beta 109.69825947
_cell_angle_gamma 118.68422712
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.991870843707464,
0.46610702446511443,
11.2257249206943
],
[
4.137207855795663,
6.521166233091907,
2.7034227376209876
],
[
8.358227079385733,
5.1103798642050835,
7.873657980343452
],
[
2.770851620117394,
1.8768933933519363,
6.055489677971837
],
[
... | [
[
7.290454369941904,
0,
2.6101107234389516
],
[
3.8386243295612226,
6.98727325755702,
0.6707010248763366
],
[
0,
0,
10.64833591
]
] | [
37,
37,
37,
37,
37,
37,
37,
37,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.499868 | 2.0093 | 0 | 2 | 2 | [
"O",
"Pb",
"Rb"
] |
mp-23339 | mp-23339 | NaBrO3 | # generated using pymatgen
data_NaBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82000200
_cell_length_b 6.82000200
_cell_length_c 6.82000200
_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_NaBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82000200
_cell_length_b 6.82000200
_cell_length_c 6.82000200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5352746769719999,
0.5352746769719999,
0.535274676972
],
[
2.8747263230279994,
6.284727323028,
3.945275676972
],
[
3.9452756769719994,
2.874726323028,
6.284727323028
],
[
6.284727323028,
3.9452756769719994,
2.8747263230280007
],
[
2.757551868666... | [
[
6.820002,
0,
4.1760468097392735e-16
],
[
-4.1760468097392735e-16,
6.820002,
4.1760468097392735e-16
],
[
0,
0,
6.820002
]
] | [
11,
11,
11,
11,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.002903 | 4.5138 | 0 | 198 | 198 | [
"Na",
"Br",
"O"
] |
mp-1103581 | mp-1103581 | UCo4B | # generated using pymatgen
data_UCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87750951
_cell_length_b 4.87750951
_cell_length_c 6.90029500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999334
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87750951
_cell_length_b 4.87750951
_cell_length_c 6.90029500
_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,
3.4501475
],
[
1.373808104276945e-15,
2.8160313340807095,
6.59669590879829e-16
],
[
2.4387550004993526,
1.4080156670403545,
1.0206778612980442e-15
],
[
2.220446049250313e-15,
4.224047001121064,
1.991011119300001
],
... | [
[
4.877510000998703,
0,
1.3816861317162595e-15
],
[
-2.4387550004993495,
4.224047001121064,
2.986613204616137e-16
],
[
0,
0,
6.900295
]
] | [
92,
92,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.276449 | 0 | 0.026843 | 191 | 191 | [
"B",
"Co",
"U"
] |
mp-754508 | mp-754508 | MgFeO3 | # generated using pymatgen
data_MgFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50643010
_cell_length_b 5.50643010
_cell_length_c 5.50642991
_cell_angle_alpha 55.14471712
_cell_angle_beta 55.14471712
_cell_angle_gamma 55.14472315
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09750570
_cell_length_b 5.09750570
_cell_length_c 13.96185001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8718484986903576,
0.5955645885232664,
3.836776030620324
],
[
5.289973361841387,
3.613610407400648,
6.388602393058785
],
[
2.141787660502229,
1.4630671368331931,
6.91117921661902
],
[
4.0200342000295155,
2.746107859090721,
3.3141992070600876
],
[
... | [
[
4.518566427887005,
0,
2.359474256839555
],
[
1.6432554326447395,
4.209174995923914,
2.3594742568395555
],
[
0,
0,
5.50642991
]
] | [
12,
12,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.014487 | 0 | 0.071671 | 148 | 148 | [
"Fe",
"Mg",
"O"
] |
mp-753594 | mp-753594 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01417700
_cell_length_b 4.01417700
_cell_length_c 5.80658000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01417700
_cell_length_b 4.01417700
_cell_length_c 5.80658000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
-1.2289872535652312e-16,
2.0070885,
4.157319662860001
],
[
2.0070885,
0,
1.64926033714
],
[
0,
0,
2.90329
],
[
2.0070885,
2.0070885,
2.9032900000000006
],
[
0,
0,
0
],
[
2.0070885,
2.0070885,
2.4579745071304623e-16
]
] | [
[
4.014177,
0,
2.4579745071304623e-16
],
[
-2.4579745071304623e-16,
4.014177,
2.4579745071304623e-16
],
[
0,
0,
5.80658
]
] | [
83,
83,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.215955 | 2.6891 | 0 | 129 | 129 | [
"Bi",
"O",
"F"
] |
mp-13137 | mp-13137 | Hf2CS | # generated using pymatgen
data_Hf2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38010319
_cell_length_b 3.38010319
_cell_length_c 12.07044400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998421
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38010319
_cell_length_b 3.38010319
_cell_length_c 12.07044400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6900519983574431,
0.975751665691418,
7.241711159576001
],
[
-4.555595901120667e-16,
1.9515033313828358,
1.2064891595760003
],
[
-4.555595901120667e-16,
1.9515033313828358,
4.828732840424001
],
[
1.6900519983574431,
0.975751665691418,
10.863954840424
... | [
[
3.380103996714886,
0,
9.575055335741791e-16
],
[
-1.6900519983574434,
2.927254997074254,
2.069716276210629e-16
],
[
0,
0,
12.070444
]
] | [
72,
72,
72,
72,
6,
6,
16,
16
] | [
1,
1,
1
] | -1.464981 | 0 | 0 | 194 | 194 | [
"Hf",
"C",
"S"
] |
mp-1224925 | mp-1224925 | GaNi4Ge3 | # generated using pymatgen
data_GaNi4Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12002569
_cell_length_b 6.12002569
_cell_length_c 4.88958111
_cell_angle_alpha 80.00141140
_cell_angle_beta 80.00141140
_cell_angle_gamma 36.36409547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaNi4Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.62890399
_cell_length_b 3.81935200
_cell_length_c 4.88958111
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.52989787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9909995968606786,
1.3779469871465198,
-0.05796511704799967
],
[
3.3441989285349103,
4.800528095005802,
4.062164454460588
],
[
2.7038138021773377,
3.218855126250706,
2.1123632429896357
],
[
0.6514340151533579,
1.5938160544707398,
1.9834421189073312
],... | [
[
3.6286512473617027,
0,
-1.1917801024424617
],
[
-0.27882525511480666,
4.807239000650711,
-0.8489482310493046
],
[
0,
0,
6.12002569
]
] | [
31,
28,
28,
28,
28,
32,
32,
32
] | [
1,
1,
1
] | -0.302789 | 0 | 0.025823 | 8 | 8 | [
"Ga",
"Ge",
"Ni"
] |
mp-1218178 | mp-1218178 | SrLaNiO4 | # generated using pymatgen
data_SrLaNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85393193
_cell_length_b 6.85393193
_cell_length_c 5.45848100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.20190569
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrLaNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44384000
_cell_length_b 12.58054600
_cell_length_c 5.45848100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9626457487074351,
4.09386075,
4.535613670552061
],
[
3.033499546755853,
1.36462025,
0.15639177357240178
],
[
4.430896405170458,
1.36462025,
3.385732727428144
],
[
0.5652488902928313,
4.09386075,
1.3062727166963202
],
[
1.2527484598203515,
1... | [
[
4.996145295463286,
0,
-2.1619264858755365
],
[
2.0898169500287475e-15,
5.458481,
3.3423556424283217e-16
],
[
0,
0,
6.853931929999999
]
] | [
38,
38,
57,
57,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.662574 | 0 | 0.006306 | 63 | 63 | [
"La",
"Ni",
"O",
"Sr"
] |
mp-1183314 | mp-1183314 | Ba3Ca | # generated using pymatgen
data_Ba3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19181100
_cell_length_b 6.19181100
_cell_length_c 6.19181100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Ba3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19181100
_cell_length_b 6.19181100
_cell_length_c 6.19181100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
-1.8956953805188433e-16,
3.0959055,
3.0959055
],
[
3.0959055,
0,
3.0959055
],
[
3.0959055,
3.0959055,
3.7913907610376866e-16
],
[
0,
0,
0
]
] | [
[
6.191811,
0,
3.7913907610376866e-16
],
[
-3.7913907610376866e-16,
6.191811,
3.7913907610376866e-16
],
[
0,
0,
6.191811
]
] | [
56,
56,
56,
20
] | [
1,
1,
1
] | 0.040351 | 0 | 0.040351 | 221 | 221 | [
"Ba",
"Ca"
] |
mp-1220968 | mp-1220968 | NaNd2Se3 | # generated using pymatgen
data_NaNd2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37708686
_cell_length_b 7.37708686
_cell_length_c 7.37708686
_cell_angle_alpha 146.69392830
_cell_angle_beta 132.05619959
_cell_angle_gamma 59.62825320
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaNd2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22818200
_cell_length_b 5.99445200
_cell_length_c 12.80135400
_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
],
[
1.1161433292535154,
1.823789734961805,
3.731409050554642
],
[
2.2061963252006005,
3.604947595666189,
-0.0014920601281189318
],
[
2.580192116778501,
0.906501416942924,
1.2488234195560806
],
[
3.6865910238255006,
2.7143686653139967... | [
[
4.050842393196886,
0,
-1.2116925947916832
],
[
-0.7285027387427709,
5.428737330627993,
-2.435477274781795
],
[
0,
0,
7.37708686
]
] | [
11,
60,
60,
34,
34,
34
] | [
1,
1,
1
] | -1.964251 | 0 | 0 | 71 | 71 | [
"Na",
"Nd",
"Se"
] |
mp-1114431 | mp-1114431 | Rb2LiTbCl6 | # generated using pymatgen
data_Rb2LiTbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42632674
_cell_length_b 7.42632674
_cell_length_c 7.42632674
_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_Rb2LiTbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50241199
_cell_length_b 10.50241199
_cell_length_c 10.50241199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1437958712145577,
1.5158925980155356,
3.71316337
],
[
6.431387613643674,
4.547677794046608,
11.13949011
],
[
4.2875917424291154,
3.0317851960310724,
7.42632674
],
[
0,
0,
0
],
[
3.2245734093204055,
4.535120139764649,
5.58512497767854
... | [
[
6.431387613643674,
0,
3.713163370000001
],
[
2.1437958712145577,
6.063570392062145,
3.7131633700000006
],
[
0,
0,
7.4263267399999995
]
] | [
37,
37,
3,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.461846 | 5.115 | 0.005691 | 225 | 225 | [
"Cl",
"Li",
"Rb",
"Tb"
] |
mp-1167 | mp-1167 | CF4 | # generated using pymatgen
data_CF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90076448
_cell_length_b 4.90076448
_cell_length_c 8.70358294
_cell_angle_alpha 63.74094909
_cell_angle_beta 63.74094909
_cell_angle_gamma 54.27664959
_symmetry_Int_Tables_number 1
_chemical_formula_structural CF4... | # generated using pymatgen
data_CF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72245800
_cell_length_b 4.47087200
_cell_length_c 8.70358294
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.81256283
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CF... | [
[
2.9948500758015157,
1.0902961218134977,
6.798436932364306
],
[
3.43004722873113,
3.270888365440493,
2.999680704806492
],
[
2.3415326189033867,
0.03979580844619288,
6.273947265295134
],
[
2.161305329587651,
2.1407964351808033,
6.882794898256296
],
[
... | [
[
4.286993386150589,
0,
1.269009117342978
],
[
2.137903918382057,
4.361184487253991,
0.6533981881911427
],
[
0,
0,
7.875710331636678
]
] | [
6,
6,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.183251 | 9.0652 | 0 | 15 | 15 | [
"C",
"F"
] |
mp-568902 | mp-568902 | Yb(CoGe)2 | # generated using pymatgen
data_Yb(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84351660
_cell_length_b 5.84351660
_cell_length_c 5.84351660
_cell_angle_alpha 140.46999422
_cell_angle_beta 140.46999422
_cell_angle_gamma 57.14037004
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95212400
_cell_length_b 3.95212400
_cell_length_c 10.26392599
_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
],
[
2.669412307337385,
0.9220400813047587,
1.5852955869944167
],
[
0.5696479387531226,
2.7661202439142762,
1.5852955869275498
],
[
1.2004507912253255,
1.3668949152517031,
3.3407815808476378
],
[
2.038609454865182,
2.321265409967332,
... | [
[
3.7192944916295163,
0,
-1.3364627129721494
],
[
-0.4802342455390087,
3.6881603252190347,
-1.3364627131058848
],
[
0,
0,
5.8435166
]
] | [
70,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.549629 | 0 | 0 | 139 | 139 | [
"Co",
"Ge",
"Yb"
] |
mp-10862 | mp-10862 | Ho2Ge6Pd | # generated using pymatgen
data_Ho2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19111390
_cell_length_b 11.19111390
_cell_length_c 4.09596600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.26058972
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02878000
_cell_length_b 22.01665399
_cell_length_c 4.09596600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3402828032454073,
4.095966,
7.324436366598283
],
[
3.9555504367879557,
5.301734585441688e-32,
10.425351967479035
],
[
0.8409199533764119,
2.047983,
4.595496318384499
],
[
0.3890890503145691,
2.047983,
2.126310942040343
],
[
3.526803875076094,
... | [
[
3.9629770557905077,
0,
-0.7251766186070322
],
[
1.568168721946902e-15,
4.095966,
2.508055825658194e-16
],
[
0,
0,
11.1911139
]
] | [
67,
67,
32,
32,
32,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.489928 | 0 | 0.048249 | 38 | 38 | [
"Ge",
"Ho",
"Pd"
] |
mp-989562 | mp-989562 | Cs2LiTlF6 | # generated using pymatgen
data_Cs2LiTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31563311
_cell_length_b 6.31563311
_cell_length_c 6.31563311
_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_Cs2LiTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93165400
_cell_length_b 8.93165400
_cell_length_c 8.93165400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8231662380807072,
1.2891732101772357,
3.1578165550000015
],
[
5.469498714242121,
3.8675196305317057,
9.473449665
],
[
3.6463324761614144,
2.5783464203544715,
6.315633110000001
],
[
0,
0,
0
],
[
2.7310920856474703,
3.8726917934509375,
4.... | [
[
5.469498714242121,
0,
3.1578165549999997
],
[
1.8231662380807068,
5.15669284070894,
3.1578165550000006
],
[
0,
0,
6.31563311
]
] | [
55,
55,
3,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.714349 | 3.4749 | 0 | 225 | 225 | [
"Cs",
"Li",
"Tl",
"F"
] |
mp-31452 | mp-31452 | ZrNiBi | # generated using pymatgen
data_ZrNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44903809
_cell_length_b 4.44903809
_cell_length_c 4.44903809
_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_ZrNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29189001
_cell_length_b 6.29189001
_cell_length_c 6.29189001
_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
],
[
3.852980008344597,
2.724468291676665,
6.673557134999999
],
[
2.5686533388963975,
1.8163121944511098,
4.44903809
]
] | [
[
3.8529800083445975,
0,
2.2245190450000005
],
[
1.284326669448199,
3.6326243889022196,
2.224519045
],
[
0,
0,
4.449038089999999
]
] | [
40,
28,
83
] | [
1,
1,
1
] | -0.307918 | 0 | 0.070902 | 216 | 216 | [
"Zr",
"Ni",
"Bi"
] |
mp-1212708 | mp-1212708 | Gd2NiPtO6 | # generated using pymatgen
data_Gd2NiPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77176400
_cell_length_b 5.39663200
_cell_length_c 9.44205874
_cell_angle_alpha 55.30686171
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Gd2NiPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39663200
_cell_length_b 5.77176400
_cell_length_c 9.44205874
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.69313829
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.576562662149049,
0.41724081956,
1.9319103232829113
],
[
2.8200468920137665,
5.35452318044,
5.847062777432346
],
[
0.12174211493235873,
3.30312281956,
1.9575762270747181
],
[
5.274867439230457,
2.4686411804400006,
5.8213968736405395
],
[
2.69830... | [
[
5.396609554162816,
0,
0.015564811036834596
],
[
-3.534186154016962e-16,
5.771764,
3.534186154016962e-16
],
[
0,
0,
7.763408289678424
]
] | [
64,
64,
64,
64,
28,
28,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.514147 | 0 | 0 | 14 | 14 | [
"Gd",
"Ni",
"O",
"Pt"
] |
mp-997029 | mp-997029 | TlCuO2 | # generated using pymatgen
data_TlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53702655
_cell_length_b 3.53702655
_cell_length_c 11.77167000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001021
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53702655
_cell_length_b 3.53702655
_cell_length_c 11.77167000
_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,
5.885835
],
[
-3.52940861875264e-16,
2.0421033358219236,
2.9429175000000005
],
[
1.7685130020757813,
1.0210516679109616,
8.8287525
],
[
-3.52940861875264e-16,
2.0421033358219236,
1.1261721255600001
],
[
1.768513... | [
[
3.5370260041515627,
0,
1.0019579204256542e-15
],
[
-1.7685130020757818,
3.0631550037328847,
2.165804121478353e-16
],
[
0,
0,
11.77167
]
] | [
81,
81,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.929685 | 0 | 0.045173 | 194 | 194 | [
"Cu",
"O",
"Tl"
] |
mp-1174282 | mp-1174282 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11117135
_cell_length_b 5.11117135
_cell_length_c 13.05684903
_cell_angle_alpha 78.19550460
_cell_angle_beta 78.19550460
_cell_angle_gamma 32.70665546
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80878400
_cell_length_b 2.87820200
_cell_length_c 13.05684903
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.30983341
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.517198866111746,
2.3343083720278495,
12.389603425361521
],
[
3.255472310200704,
2.44882855042197,
9.781074300000157
],
[
2.1056133632686023,
2.495916755242636,
7.102122661316769
],
[
0.9713058130467922,
2.468403077978162,
4.283426486499401
],
[
... | [
[
2.860543682578986,
0,
0.3183340890856225
],
[
1.341317128206013,
4.837994947155618,
0.9585122961854554
],
[
0,
0,
13.011560866779114
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.025657 | 0.644 | 0.064882 | 8 | 8 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-20881 | mp-20881 | LaNiBN | # generated using pymatgen
data_LaNiBN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77950100
_cell_length_b 3.77950100
_cell_length_c 7.30743300
_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_LaNiBN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77950100
_cell_length_b 3.77950100
_cell_length_c 7.30743300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8897505,
0,
1.301833803816
],
[
-1.157138450506055e-16,
1.8897505,
6.005599196184
],
[
1.8897504999999999,
1.8897505,
3.6537165000000003
],
[
0,
0,
3.6537165
],
[
1.8897505,
0,
4.635148596498
],
[
-1.157138450506055e-16,
1.8... | [
[
3.779501,
0,
2.31427690101211e-16
],
[
-2.31427690101211e-16,
3.779501,
2.31427690101211e-16
],
[
0,
0,
7.307433
]
] | [
57,
57,
28,
28,
5,
5,
7,
7
] | [
1,
1,
1
] | -1.044043 | 0 | 0 | 129 | 129 | [
"B",
"La",
"N",
"Ni"
] |
mp-10878 | mp-10878 | Ca(MnAl2)4 | # generated using pymatgen
data_Ca(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72131587
_cell_length_b 6.72131587
_cell_length_c 6.72131587
_cell_angle_alpha 98.54951266
_cell_angle_beta 98.54951266
_cell_angle_gamma 134.64177032
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77040799
_cell_length_b 8.77040799
_cell_length_c 5.18307200
_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
],
[
5.977887643475425,
3.1008074834779396,
9.219360509277807
],
[
3.5867325862547235,
3.1008074834779396,
1.498826783637502
],
[
2.391155057220701,
1.7609965868741153e-16,
4.359875790640305
],
[
4.782310114441403,
3.970265533051642e-... | [
[
4.782310114441403,
0,
1.9984357112806108
],
[
2.3911550580680445,
6.201614966955879,
0.9992178559943933
],
[
0,
0,
6.72131587
]
] | [
20,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.268379 | 0 | 0.018285 | 139 | 139 | [
"Ca",
"Mn",
"Al"
] |
mp-20255 | mp-20255 | TiCuSi | # generated using pymatgen
data_TiCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72535200
_cell_length_b 6.21610700
_cell_length_c 7.17358900
_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_TiCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72535200
_cell_length_b 6.21610700
_cell_length_c 7.17358900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7940139999999998,
2.972940198248,
2.3024996877410002
],
[
0.931338,
0.13511330175199998,
5.889294187740999
],
[
2.7940139999999993,
6.080993698248,
1.2842948122590006
],
[
0.9313379999999998,
3.243166801752,
4.871089312259
],
[
0.93133799999999... | [
[
3.725352,
0,
2.2811202012485953e-16
],
[
-3.8062677703537283e-16,
6.216107,
3.8062677703537283e-16
],
[
0,
0,
7.173589
]
] | [
22,
22,
22,
22,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.517391 | 0 | 0 | 62 | 62 | [
"Ti",
"Cu",
"Si"
] |
mp-776323 | mp-776323 | Li2V5NiO12 | # generated using pymatgen
data_Li2V5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94170952
_cell_length_b 6.94170952
_cell_length_c 5.60124787
_cell_angle_alpha 72.31609383
_cell_angle_beta 72.31609383
_cell_angle_gamma 76.66040362
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2V5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89084200
_cell_length_b 8.61039400
_cell_length_c 5.60124787
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.78249306
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.24324429299335,
4.7728604577123415,
3.0423290790273603
],
[
3.1310483042433477,
1.7765629465970014,
6.341007726088799
],
[
4.226136482754508,
5.980646644692943,
2.9063123500533043
],
[
3.5672067520506876,
2.493066883855846,
2.6852052463209546
],
[
... | [
[
5.336571228447061,
0,
1.7014656108457087
],
[
1.7025915842950687,
6.536311563313336,
1.601606725898274
],
[
0,
0,
6.94170952
]
] | [
3,
3,
23,
23,
23,
23,
23,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.301106 | 0.7748 | 0.064552 | 5 | 5 | [
"Li",
"Ni",
"O",
"V"
] |
mp-22283 | mp-22283 | DyFeO3 | # generated using pymatgen
data_DyFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33306400
_cell_length_b 5.65585500
_cell_length_c 7.71307200
_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_DyFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33306400
_cell_length_b 5.65585500
_cell_length_c 7.71307200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10122688778399969,
5.2641587619750005,
5.784804
],
[
2.7677588877840003,
3.2196237380249997,
1.9282680000000005
],
[
2.565305112216,
2.4362312619749997,
5.784804
],
[
5.231837112216,
0.391696238025,
1.9282680000000005
],
[
2.666532,
0,
... | [
[
5.333064,
0,
3.26555987862399e-16
],
[
-3.463212361095777e-16,
5.655855,
3.463212361095777e-16
],
[
0,
0,
7.713072
]
] | [
66,
66,
66,
66,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.852063 | 0.9134 | 0.006326 | 62 | 62 | [
"Dy",
"Fe",
"O"
] |
mp-753645 | mp-753645 | Li4Mn3(FeO5)2 | # generated using pymatgen
data_Li4Mn3(FeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14828600
_cell_length_b 5.22075929
_cell_length_c 7.85706778
_cell_angle_alpha 71.35904616
_cell_angle_beta 71.43859644
_cell_angle_gamma 81.70015503
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li4Mn3(FeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14828600
_cell_length_b 5.22075929
_cell_length_c 7.85706778
_cell_angle_alpha 71.35904616
_cell_angle_beta 71.43859644
_cell_angle_gamma 81.70015503
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.6633265970357463,
3.826501964008876,
5.533285494820056
],
[
4.862348363422802,
2.4572201644704834,
6.449795265091612
],
[
2.52999746835757,
1.9657425306603689,
3.21731915970079
],
[
2.438355341907287,
1.0129737330334632,
5.810065548960943
],
[
... | [
[
4.880487901069223,
0,
1.6388064514496246
],
[
0.23464387463147765,
4.941311179133093,
1.6687461302407756
],
[
0,
0,
7.85706778
]
] | [
3,
3,
3,
3,
25,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.981153 | 0.4125 | 0.072226 | 1 | 1 | [
"Fe",
"Li",
"Mn",
"O"
] |
mp-21104 | mp-21104 | Hf5Sn3 | # generated using pymatgen
data_Hf5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46581538
_cell_length_b 8.46581538
_cell_length_c 5.71618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999513
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46581538
_cell_length_b 8.46581538
_cell_length_c 5.71618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4290460000000014,
1.7751591131442839,
7.440926687582296
],
[
1.4290460000000023,
5.556452429471417,
3.2080186761816947
],
[
1.429046,
4.6132544889401037e-17,
2.04977708306712
],
[
4.287138000000002,
5.556452429471417,
-3.2080196207511853
],
[
4... | [
[
5.716184,
0,
3.500153219468657e-16
],
[
2.8069578464749996e-15,
7.3316115426157005,
-4.23290831316889
],
[
0,
0,
8.46581538
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.380145 | 0 | 0 | 193 | 193 | [
"Hf",
"Sn"
] |
mp-765544 | mp-765544 | Li4V3OF11 | # generated using pymatgen
data_Li4V3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59978691
_cell_length_b 6.42474462
_cell_length_c 6.20308057
_cell_angle_alpha 103.16998844
_cell_angle_beta 97.56357365
_cell_angle_gamma 101.03191242
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4V3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59978691
_cell_length_b 6.20308057
_cell_length_c 6.42474462
_cell_angle_alpha 103.16998844
_cell_angle_beta 101.03191242
_cell_angle_gamma 97.56357365
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.969894257938867,
3.934281408418509,
1.0235349026852583
],
[
3.2187816149767343,
0.8606231303504307,
1.4468803821526188
],
[
1.1429379949161371,
5.174461985043077,
2.4894396688616576
],
[
0.3961337440272536,
1.9761806136649036,
2.845079484604999
],
... | [
[
5.496307075784431,
0,
-1.071551196205456
],
[
-1.1073976820871725,
5.937543156419843,
-1.4133153212469503
],
[
0,
0,
6.424744619999999
]
] | [
3,
3,
3,
3,
23,
23,
23,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.11729 | 2.2346 | 0.046421 | 1 | 1 | [
"F",
"Li",
"O",
"V"
] |
mp-30495 | mp-30495 | SmCd2 | # generated using pymatgen
data_SmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05036801
_cell_length_b 5.05036801
_cell_length_c 3.47654500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000015
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05036801
_cell_length_b 5.05036801
_cell_length_c 3.47654500
_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
],
[
1.7382725000000012,
2.9158313256728965,
7.633629354529602e-9
],
[
1.7382725000000008,
1.4579156628364487,
2.5251840088168143
]
] | [
[
3.476545,
0,
2.1287698531708678e-16
],
[
1.6745190817232884e-15,
4.373746988509344,
-2.5251839935495553
],
[
0,
0,
5.05036801
]
] | [
62,
48,
48
] | [
1,
1,
1
] | -0.333122 | 0 | 0 | 191 | 191 | [
"Sm",
"Cd"
] |
mp-20979 | mp-20979 | TmMgIn | # generated using pymatgen
data_TmMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45611388
_cell_length_b 7.45611388
_cell_length_c 4.66476800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999894
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45611388
_cell_length_b 7.45611388
_cell_length_c 4.66476800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4721772938272364e-15,
6.457184102560638,
0.47643064524317197
],
[
1.394055831634591e-15,
3.6411932010657386,
5.3538699602840225
],
[
4.6647680000000005,
2.8159909014948994,
1.6258130355506686
],
[
2.3323840000000002,
1.5591258446678806,
6.5559521346507... | [
[
4.664768,
0,
2.8563465999825e-16
],
[
2.4721772938272364e-15,
6.457184102560638,
-3.7280570594610682
],
[
0,
0,
7.45611388
]
] | [
69,
69,
69,
12,
12,
12,
49,
49,
49
] | [
1,
1,
1
] | -0.351086 | 0 | 0 | 189 | 189 | [
"Tm",
"Mg",
"In"
] |
mp-13156 | mp-13156 | HfAg | # generated using pymatgen
data_HfAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44515500
_cell_length_b 3.44515500
_cell_length_c 6.65761500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44515500
_cell_length_b 3.44515500
_cell_length_c 6.65761500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
-1.054774510829125e-16,
1.7225775,
5.72532254109
],
[
1.7225775,
0,
0.93229245891
],
[
-1.054774510829125e-16,
1.7225775,
2.54949371856
],
[
1.7225775,
0,
4.108121281440001
]
] | [
[
3.445155,
0,
2.10954902165825e-16
],
[
-2.10954902165825e-16,
3.445155,
2.10954902165825e-16
],
[
0,
0,
6.657615
]
] | [
72,
72,
47,
47
] | [
1,
1,
1
] | -0.115113 | 0 | 0 | 129 | 129 | [
"Hf",
"Ag"
] |
mp-1207392 | mp-1207392 | Zr5Bi3 | # generated using pymatgen
data_Zr5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89637500
_cell_length_b 8.73227303
_cell_length_c 8.73227303
_cell_angle_alpha 119.99999267
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73227303
_cell_length_b 8.73227303
_cell_length_c 5.89637500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5435388729093086e-16,
2.520790278444333,
4.366136192508672
],
[
5.896375,
5.041580556888665,
-6.44982655742204e-7
],
[
2.9481874999999995,
5.041580556888666,
-6.449826556609053e-7
],
[
2.9481875,
2.5207902784443323,
4.366136192508672
],
[
4.42... | [
[
5.896375,
0,
3.6104883851612373e-16
],
[
-4.630616618727925e-16,
7.562370835332998,
-4.3661374824739845
],
[
0,
0,
8.73227303
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.300633 | 0 | 0.008827 | 193 | 193 | [
"Bi",
"Zr"
] |
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