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-1114514 | mp-1114514 | Rb2ScTlI6 | # generated using pymatgen
data_Rb2ScTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84749399
_cell_length_b 8.84749399
_cell_length_c 8.84749399
_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_Rb2ScTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51224599
_cell_length_b 12.51224599
_cell_length_c 12.51224599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.554051518390047,
1.8059871481533998,
4.423746995
],
[
7.662154555170142,
5.417961444460202,
13.271240985
],
[
0,
0,
0
],
[
5.108103036780094,
3.6119742963068013,
8.84749399
],
[
3.736250452810286,
5.552066826133481,
6.471375614069641
... | [
[
7.662154555170144,
0,
4.423746995000001
],
[
2.5540515183900454,
7.223948592613603,
4.423746995000002
],
[
0,
0,
8.847493989999998
]
] | [
37,
37,
21,
81,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.428528 | 2.4173 | 0.013291 | 225 | 225 | [
"I",
"Rb",
"Sc",
"Tl"
] |
mp-552992 | mp-552992 | DyBi2BrO4 | # generated using pymatgen
data_DyBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91503800
_cell_length_b 3.91503800
_cell_length_c 9.31622100
_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_DyBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91503800
_cell_length_b 3.91503800
_cell_length_c 9.31622100
_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
],
[
1.9575189999999998,
1.957519,
2.5052529377730006
],
[
1.9575189999999998,
1.957519,
6.810968062227001
],
[
0,
0,
4.6581105
],
[
-1.1986346888100638e-16,
1.957519,
7.932315002892
],
[
-1.1986346888100638e-16,
1.957... | [
[
3.915038,
0,
2.3972693776201277e-16
],
[
-2.3972693776201277e-16,
3.915038,
2.3972693776201277e-16
],
[
0,
0,
9.316221
]
] | [
66,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.417195 | 1.3993 | 0 | 123 | 123 | [
"Dy",
"Bi",
"Br",
"O"
] |
mp-1189494 | mp-1189494 | Dy2Al3Ge4 | # generated using pymatgen
data_Dy2Al3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97884737
_cell_length_b 7.97884737
_cell_length_c 8.14698800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.18755404
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2Al3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82420600
_cell_length_b 14.85687201
_cell_length_c 8.14698800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.0315402026407842e-15,
5.7188557417979204,
0.6494208544440013
],
[
2.9121030017657867,
1.709580261888361,
7.497567145556001
],
[
-3.0072742690940363e-16,
1.7095802618883609,
4.722914854444
],
[
2.9121030017657867,
5.7188557417979204,
3.424073145556002
... | [
[
5.824206003531574,
0,
1.649863283046151e-15
],
[
-2.9121030017657885,
7.428436003686281,
4.885634946277889e-16
],
[
0,
0,
8.146988
]
] | [
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.42273 | 0 | 0.025223 | 64 | 64 | [
"Al",
"Dy",
"Ge"
] |
mp-22493 | mp-22493 | YInAu2 | # generated using pymatgen
data_YInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96901330
_cell_length_b 4.96901330
_cell_length_c 4.96901330
_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_YInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02724600
_cell_length_b 7.02724600
_cell_length_c 7.02724600
_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
],
[
2.868861166361831,
2.028591185017199,
4.9690133
],
[
4.303291749542746,
3.0428867775257977,
7.4535199500000004
],
[
1.4344305831809152,
1.014295592508599,
2.48450665
]
] | [
[
4.303291749542746,
0,
2.4845066500000006
],
[
1.4344305831809152,
4.057182370034396,
2.48450665
],
[
0,
0,
4.969013299999999
]
] | [
39,
49,
79,
79
] | [
1,
1,
1
] | -0.704774 | 0 | 0 | 225 | 225 | [
"Y",
"In",
"Au"
] |
mp-1067925 | mp-1067925 | SrSi3Au | # generated using pymatgen
data_SrSi3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86681499
_cell_length_b 5.86681499
_cell_length_c 5.86681499
_cell_angle_alpha 135.29130092
_cell_angle_beta 135.29130092
_cell_angle_gamma 65.07791915
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrSi3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46269400
_cell_length_b 4.46269400
_cell_length_c 9.89175399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4266343186955197,
4.064684503445072,
2.4656603997629616
],
[
1.2919823952467404,
1.5325536174173549,
3.1416867138886118
],
[
0.5307129354026454,
3.0774532192084303,
1.2905236048003321
],
[
2.9433728768801437,
1.0435183965197286,
1.290523604802884
],
... | [
[
4.127319679400052,
0,
-1.6973125747248086
],
[
-0.6980002035549449,
4.067869645377402,
-1.6973125747299131
],
[
0,
0,
5.86681499
]
] | [
38,
14,
14,
14,
79
] | [
1,
1,
1
] | -0.320217 | 0 | 0.020349 | 107 | 107 | [
"Au",
"Si",
"Sr"
] |
mp-1227434 | mp-1227434 | Bi4(TeS)3 | # generated using pymatgen
data_Bi4(TeS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.26763536
_cell_length_b 20.26763536
_cell_length_c 20.26763584
_cell_angle_alpha 11.98224993
_cell_angle_beta 11.98224993
_cell_angle_gamma 11.98225264
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Bi4(TeS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23084510
_cell_length_b 4.23084510
_cell_length_c 60.35969920
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.050421908278585,
2.9372738366006415,
12.679640602065762
],
[
1.9240022918298398,
1.1189800963139116,
1.9346574231525948
],
[
4.391840738837427,
2.554249750017604,
18.95497323362101
],
[
1.228344528751532,
0.7143926412799808,
8.56327673934772
],
[
... | [
[
4.2077364865742375,
0,
0.4415924438638406
],
[
2.080695270065835,
3.6572877291202794,
0.4415924438638406
],
[
0,
0,
20.26763584
]
] | [
83,
83,
83,
83,
52,
52,
52,
16,
16,
16
] | [
1,
1,
1
] | -0.565682 | 0.5466 | 0.011859 | 160 | 160 | [
"Bi",
"S",
"Te"
] |
mp-554948 | mp-554948 | NaI(OF)2 | # generated using pymatgen
data_NaI(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19798356
_cell_length_b 5.19798356
_cell_length_c 7.35419300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.01533983
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaI(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15510200
_cell_length_b 7.54192600
_cell_length_c 7.35419300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.6770965
],
[
2.682325547044369,
2.386630375257627,
1.8385482500000012
],
[
2.242226830848218,
2.804156509086751,
5.515644750000001
],
[
3.495514563090083,
1.6151496745719436,
0.4266829236670015
],
[
3.49551456... | [
[
5.197983559999999,
0,
3.1828469643872813e-16
],
[
-0.27343118210741263,
5.190786884344377,
3.182846964387282e-16
],
[
0,
0,
7.354193
]
] | [
11,
11,
53,
53,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.822315 | 4.2882 | 0 | 63 | 63 | [
"F",
"I",
"Na",
"O"
] |
mp-1069824 | mp-1069824 | Ca2CdPt2 | # generated using pymatgen
data_Ca2CdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68701264
_cell_length_b 5.68701264
_cell_length_c 5.68701264
_cell_angle_alpha 133.34234431
_cell_angle_beta 117.61305355
_cell_angle_gamma 81.38153722
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca2CdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50420000
_cell_length_b 5.89094400
_cell_length_c 8.62423400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.228028234177823,
3.4082503460401607,
7.2572470637407545
],
[
1.2237699922910712,
1.45617565109415,
2.8493813858820256
],
[
0,
0,
0
],
[
3.024217276081615,
3.5350513385074604,
4.361585429494017
],
[
2.4275809503872785,
1.32937465862685,
... | [
[
4.135969265671556,
0,
1.7836972541077638
],
[
1.3158289607973386,
4.86442599713431,
2.635918555617878
],
[
0,
0,
5.687012639897138
]
] | [
20,
20,
48,
78,
78
] | [
1,
1,
1
] | -0.820782 | 0 | 0 | 71 | 71 | [
"Ca",
"Cd",
"Pt"
] |
mp-976271 | mp-976271 | KTi2F7 | # generated using pymatgen
data_KTi2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15475927
_cell_length_b 6.15475927
_cell_length_c 4.00061600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.54334736
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KTi2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47348000
_cell_length_b 10.46987600
_cell_length_c 4.00061600
_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
],
[
2.000308,
1.689094700896741,
3.422903750179233
],
[
2.0003079999999995,
3.816931601688701,
-0.018551000475500783
],
[
2.0003079999999995,
3.668439578334274,
4.050808205072039
],
[
4.000616,
1.6633099797217337,
3.4646066415751... | [
[
4.000616,
0,
2.4496707895088436e-16
],
[
-3.3714687437411986e-16,
5.5060263025854415,
-2.7504065202962673
],
[
0,
0,
6.15475927
]
] | [
19,
22,
22,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.536555 | 0 | 0.032394 | 65 | 65 | [
"K",
"Ti",
"F"
] |
mp-1114638 | mp-1114638 | Rb3YCl6 | # generated using pymatgen
data_Rb3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14218751
_cell_length_b 8.14218751
_cell_length_c 8.14218751
_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_Rb3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.51479200
_cell_length_b 11.51479200
_cell_length_c 11.51479200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3504470753454543,
1.6620170657968598,
4.0710937550000015
],
[
7.051341226036362,
4.986051197390577,
12.213281264999999
],
[
4.700894150690907,
3.3240341315937196,
8.14218751
],
[
0,
0,
0
],
[
3.4278685102130555,
5.1243642576061905,
5.93... | [
[
7.051341226036362,
0,
4.071093755000001
],
[
2.350447075345454,
6.648068263187433,
4.071093755
],
[
0,
0,
8.142187509999998
]
] | [
37,
37,
37,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.447171 | 4.7212 | 0.057043 | 225 | 225 | [
"Cl",
"Rb",
"Y"
] |
mp-1227944 | mp-1227944 | BaInGe | # generated using pymatgen
data_BaInGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71261225
_cell_length_b 4.71261225
_cell_length_c 5.09437000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000352
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaInGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71261225
_cell_length_b 4.71261225
_cell_length_c 5.09437000
_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,
5.06001356872
],
[
2.3563059996332467,
1.3604139996887565,
2.3660292028000005
],
[
1.0098362146764855e-15,
2.7208279993775135,
2.7626921341100004
]
] | [
[
4.7126119992664925,
0,
1.3349743295683462e-15
],
[
-2.356305999633244,
4.08124199906627,
2.8856427537925535e-16
],
[
0,
0,
5.09437
]
] | [
56,
49,
32
] | [
1,
1,
1
] | -0.463515 | 0 | 0.042575 | 156 | 156 | [
"Ba",
"Ge",
"In"
] |
mp-556671 | mp-556671 | LuU4S5O4 | # generated using pymatgen
data_LuU4S5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.47756919
_cell_length_b 17.47756919
_cell_length_c 17.47756919
_cell_angle_alpha 167.54979195
_cell_angle_beta 167.54979195
_cell_angle_gamma 17.64224569
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_LuU4S5O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79035800
_cell_length_b 3.79035800
_cell_length_c 34.54168600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8615882261156607,
1.8838708120677268,
-0.4110072061863347
],
[
1.1454277891760616,
1.1591381751820244,
10.500987322392612
],
[
2.57774866305526,
2.60860344895343,
6.154567455234717
],
[
0.42507505555124997,
0.4301630612275448,
3.8969787633840123
],
... | [
[
3.768008339209796,
0,
-0.4110072061731664
],
[
-0.04483188697847402,
3.7677416241354535,
-0.411007206199503
],
[
0,
0,
17.47756919
]
] | [
71,
92,
92,
92,
92,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.739317 | 0 | 0.013963 | 139 | 139 | [
"Lu",
"O",
"S",
"U"
] |
mp-1223063 | mp-1223063 | La2Ti3ZnO10 | # generated using pymatgen
data_La2Ti3ZnO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.02516968
_cell_length_b 14.02516968
_cell_length_c 14.02516968
_cell_angle_alpha 164.25679105
_cell_angle_beta 164.25679105
_cell_angle_gamma 22.33544389
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_La2Ti3ZnO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84159600
_cell_length_b 3.84159600
_cell_length_c 27.51919001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.163493883708126,
2.205251595442589,
1.6232520545183973
],
[
1.5691650048382224,
1.5994515429372043,
11.34967653556296
],
[
3.15202886779741,
3.212866346392263,
8.77326641177712
],
[
0.5806300207489387,
0.5918367919875304,
4.1996621783042345
],
[
... | [
[
3.805398403408162,
0,
-0.5261205447492892
],
[
-0.07273951486181363,
3.804703138379793,
-0.5261205451693566
],
[
0,
0,
14.02516968
]
] | [
57,
57,
22,
22,
22,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.433638 | 2.0505 | 0.049352 | 119 | 119 | [
"La",
"O",
"Ti",
"Zn"
] |
mp-980947 | mp-980947 | SrCaHg2 | # generated using pymatgen
data_SrCaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54715370
_cell_length_b 5.54715370
_cell_length_c 5.54715370
_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_SrCaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84486000
_cell_length_b 7.84486000
_cell_length_c 7.84486000
_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
],
[
3.2026506819312277,
2.2646160149652914,
5.547153699999999
],
[
4.803976022896842,
3.396924022447938,
8.32073055
],
[
1.6013253409656119,
1.132308007482646,
2.7735768499999987
]
] | [
[
4.803976022896842,
0,
2.7735768500000004
],
[
1.6013253409656139,
4.529232029930584,
2.77357685
],
[
0,
0,
5.547153699999999
]
] | [
38,
20,
80,
80
] | [
1,
1,
1
] | -0.522525 | 0 | 0.018663 | 225 | 225 | [
"Sr",
"Ca",
"Hg"
] |
mp-1252764 | mp-1252764 | AlF3 | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52670036
_cell_length_b 3.63896336
_cell_length_c 5.90514709
_cell_angle_alpha 90.61382077
_cell_angle_beta 149.85569715
_cell_angle_gamma 89.11366893
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32273841
_cell_length_b 10.61617473
_cell_length_c 3.63896336
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.1454792131524891,
2.6563583459065017,
4.385213155304631
],
[
1.1611748883908088,
3.9716022618988034,
7.747911473592892
],
[
1.1239743876904837,
0.924301606591564,
4.906627113402987
],
[
1.1537129416610374,
3.3200317462309066,
6.0645125264786826
],
... | [
[
3.638754535510743,
0,
0.03898417271776939
],
[
0.05911255067379366,
4.783748876090427,
2.3331944995482585
],
[
0,
0,
5.90514709
]
] | [
13,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.83523 | 7.4477 | 0.035139 | 65 | 65 | [
"Al",
"F"
] |
mp-1226334 | mp-1226334 | CrCuSnSe4 | # generated using pymatgen
data_CrCuSnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63959254
_cell_length_b 7.63959254
_cell_length_c 7.63959254
_cell_angle_alpha 120.40464220
_cell_angle_beta 119.20361320
_cell_angle_gamma 90.34272527
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CrCuSnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59282000
_cell_length_b 7.73136800
_cell_length_c 10.77165400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.534753375896312,
6.2809612918921225,
9.43384927743637
],
[
2.799962560560356e-16,
2.894603957982029e-17,
3.8197962697360257
],
[
5.539881702160408,
3.894378148850581,
5.6050976039087566
],
[
3.2893415489483053,
2.3865831430415425,
9.535131398634961
]... | [
[
6.588939750424801,
0,
3.7731669107426433
],
[
2.2402835006839106,
6.280961291892123,
3.727469552329023
],
[
0,
0,
7.639592539472051
]
] | [
24,
24,
29,
29,
50,
50,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.676085 | 0.0213 | 0.001374 | 74 | 74 | [
"Cr",
"Cu",
"Se",
"Sn"
] |
mp-1185112 | mp-1185112 | La3Pm | # generated using pymatgen
data_La3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46015642
_cell_length_b 6.46015642
_cell_length_c 6.46015642
_cell_angle_alpha 131.90284554
_cell_angle_beta 131.90284554
_cell_angle_gamma 70.38251514
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26517000
_cell_length_b 5.26517000
_cell_length_c 10.55890400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9253424574743816,
2.3559288802599134,
-2.145614851780559
],
[
3.3667485997534294,
1.1779644401299567,
1.0844633581135712
],
[
0.4839363151953342,
3.53389332038987,
1.0844633583253103
],
[
0,
0,
0
]
] | [
[
4.808154742032476,
0,
-2.145614851992298
],
[
-0.9574698270837132,
4.711857760519827,
-2.1456148515688205
],
[
0,
0,
6.460156420000001
]
] | [
57,
57,
57,
61
] | [
1,
1,
1
] | 0.02087 | 0 | 0.02087 | 139 | 139 | [
"La",
"Pm"
] |
mp-865427 | mp-865427 | KSrCO3F | # generated using pymatgen
data_KSrCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31426346
_cell_length_b 5.31426346
_cell_length_c 4.76639200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KSrCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31426346
_cell_length_b 5.31426346
_cell_length_c 4.76639200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.766392000000001,
1.5340958239331044,
2.657131549268601
],
[
2.383196000000001,
3.068191647866209,
-3.614627996420402e-7
],
[
2.383196,
0,
1.4592866765703877e-16
],
[
2.3831960000000003,
0.6517299288815003,
4.1854394246274405
],
[
2.383196000000... | [
[
4.766392,
0,
2.9185733531407753e-16
],
[
1.7620173757994495e-15,
4.602287471799313,
-2.6571322721941995
],
[
0,
0,
5.31426346
]
] | [
19,
38,
6,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.785571 | 4.1032 | 0 | 187 | 187 | [
"C",
"F",
"K",
"O",
"Sr"
] |
mp-1216540 | mp-1216540 | TmAgS2 | # generated using pymatgen
data_TmAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59794355
_cell_length_b 6.59794355
_cell_length_c 6.59794378
_cell_angle_alpha 35.07498471
_cell_angle_beta 35.07498471
_cell_angle_gamma 35.07498284
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97631414
_cell_length_b 3.97631414
_cell_length_c 18.55700723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7489594978088143,
1.6928933623816858,
4.4971541407906255
],
[
0,
0,
0
],
[
1.3494147362033864,
0.8310108795126466,
2.327892121711664
],
[
4.148504259414242,
2.5547758452507248,
6.666416159869588
]
] | [
[
3.791495023952564,
0,
1.198182250790626
],
[
1.7064239716650647,
3.3857867247633715,
1.1981822507906257
],
[
0,
0,
6.59794378
]
] | [
69,
47,
16,
16
] | [
1,
1,
1
] | -1.532013 | 2.2391 | 0.037759 | 166 | 166 | [
"Ag",
"S",
"Tm"
] |
mp-1221951 | mp-1221951 | MgZnCu | # generated using pymatgen
data_MgZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08325813
_cell_length_b 5.08325813
_cell_length_c 5.08325813
_cell_angle_alpha 120.06262077
_cell_angle_beta 119.51863614
_cell_angle_gamma 90.36366784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07844600
_cell_length_b 5.12019800
_cell_length_c 7.16596200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.40302808695627,
1.5681114079360465,
7.613872437912019
],
[
1.483358760538337,
2.5979103184917287,
2.5107598785306218
],
[
5.886386847494607,
4.166021726427775,
7.583003251570743
],
[
2.1997251006909444,
2.344172738152345e-16,
3.8100386728381976
],
... | [
[
4.39945020138189,
0,
2.5368192159325993
],
[
1.486936646112717,
4.166021726427775,
2.504554970766246
],
[
0,
0,
5.083258129743796
]
] | [
12,
12,
30,
30,
29,
29
] | [
1,
1,
1
] | -0.198055 | 0 | 0 | 74 | 74 | [
"Cu",
"Mg",
"Zn"
] |
mp-869 | mp-869 | TaAl3 | # generated using pymatgen
data_TaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08047521
_cell_length_b 5.08047521
_cell_length_c 5.08047521
_cell_angle_alpha 135.35654454
_cell_angle_beta 135.35654454
_cell_angle_gamma 64.97671189
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85920000
_cell_length_b 3.85920000
_cell_length_c 8.57076800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.4841079837249997,
1.7594628203817937,
3.6147240712684203
],
[
2.527060872065625,
0.8797314101908968,
1.0744864663246656
],
[
0.44115509538437414,
2.639194230572691,
1.0744864662121743
]
] | [
[
3.5700137604062507,
0,
-1.4657511386190893
],
[
-0.6017977929562514,
3.5189256407635883,
-1.465751138844072
],
[
0,
0,
5.080475210000001
]
] | [
73,
13,
13,
13
] | [
1,
1,
1
] | -0.318202 | 0 | 0 | 139 | 139 | [
"Ta",
"Al"
] |
mp-36086 | mp-36086 | Li3NbO4 | # generated using pymatgen
data_Li3NbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21393977
_cell_length_b 5.21393977
_cell_length_c 5.21393977
_cell_angle_alpha 132.89826131
_cell_angle_beta 132.89826131
_cell_angle_gamma 68.81396753
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3NbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16659600
_cell_length_b 4.16659600
_cell_length_c 8.60346600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.41065427862845616,
2.8124847149129115,
0.9421518202790222
],
[
2.683246263669572,
0.9374949049709705,
0.9421518203296659
],
[
1.5469502711490137,
1.874989809941941,
-1.6648180646956554
],
[
0,
0,
0
],
[
2.396235251711449,
2.9043704655389266... | [
[
3.8195422561901293,
0,
-1.6648180646450117
],
[
-0.7256417138921015,
3.749979619883882,
-1.6648180647462996
],
[
0,
0,
5.21393977
]
] | [
3,
3,
3,
41,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.649876 | 1.0371 | 0.067221 | 139 | 139 | [
"Li",
"Nb",
"O"
] |
mp-1105126 | mp-1105126 | SrMn7O12 | # generated using pymatgen
data_SrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49255546
_cell_length_b 6.53609093
_cell_length_c 6.53865303
_cell_angle_alpha 109.58150836
_cell_angle_beta 109.35665689
_cell_angle_gamma 109.35058481
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_SrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.68413873
_cell_length_b 10.68413873
_cell_length_c 6.49255546
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.0652960803546248,
5.341248692150341,
-4.338602011728082
],
[
-1.531349335871363,
2.6708727198519515,
2.1704009471316574
],
[
3.0654300182294887,
0.0006836955575929096,
2.1945086174012656
],
[
1.5327568480210134,
2.670765892421079,
4.365934766426512
]... | [
[
6.127881519460786,
0,
-2.145307550125805
],
[
-3.0625088076522697,
5.341371543695846,
-2.1934617572405473
],
[
0,
0,
6.535863665063382
]
] | [
38,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.132127 | 0 | 0.003281 | 148 | 148 | [
"Mn",
"O",
"Sr"
] |
mp-6908 | mp-6908 | YMgZn | # generated using pymatgen
data_YMgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51363630
_cell_length_b 7.51363630
_cell_length_c 4.22201100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000266
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YMgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51363630
_cell_length_b 7.51363630
_cell_length_c 4.22201100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.222011000000003,
6.5069997361837775,
0.6583300874257993
],
[
1.4639030788874626e-15,
3.823630170976839,
-2.207573790151768
],
[
1.0273464725004505e-15,
2.6833695652069385,
1.5492443069107686
],
[
2.1110055000000005,
1.5990886781674272,
-0.9232342293054... | [
[
4.222011,
0,
2.585236128557458e-16
],
[
2.491249551387913e-15,
6.5069997361837775,
-3.756817847907601
],
[
0,
0,
7.5136363
]
] | [
39,
39,
39,
12,
12,
12,
30,
30,
30
] | [
1,
1,
1
] | -0.294563 | 0 | 0 | 189 | 189 | [
"Y",
"Mg",
"Zn"
] |
mp-1226927 | mp-1226927 | CeN2 | # generated using pymatgen
data_CeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77209079
_cell_length_b 6.39509928
_cell_length_c 5.90748466
_cell_angle_alpha 65.09182600
_cell_angle_beta 90.00894200
_cell_angle_gamma 111.91597990
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.86587907
_cell_length_b 4.77209079
_cell_length_c 5.90748466
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.99482762
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.540533038836143,
0.5190155547396749,
3.830422585238505
],
[
0.263667534607818,
2.446710913395205,
0.6566224986893614
],
[
1.7610893781409083,
4.456759196532502,
-2.0160410268096793
],
[
-0.16502960553027723,
4.398525230182755,
-0.4090325426766839
],
... | [
[
4.427688955209702,
0,
-1.7800059055848227
],
[
-1.00105149003462,
5.263849439550455,
-2.4876012542566253
],
[
0,
0,
6.394425188330002
]
] | [
58,
58,
58,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.189415 | 0.4652 | 0 | 8 | 8 | [
"Ce",
"N"
] |
mp-1103351 | mp-1103351 | Na4Mg(SiSe3)2 | # generated using pymatgen
data_Na4Mg(SiSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11881637
_cell_length_b 7.11881637
_cell_length_c 7.10434795
_cell_angle_alpha 81.00162208
_cell_angle_beta 81.00162208
_cell_angle_gamma 114.05982128
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na4Mg(SiSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74813600
_cell_length_b 11.94472999
_cell_length_c 7.10434795
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.70270184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.7338588517504707,
3.0769552593717417,
1.6717196059846755
],
[
5.998633600446067,
4.0449390271057615,
-0.4226917987724
],
[
-0.5040688303402757,
2.0023261671531642,
3.9356677823152078
],
[
-1.5132824049088813,
6.011252383124024,
-2.437423690910321
],
... | [
[
7.016913098381115,
0,
-1.1111662181855317
],
[
-1.5868936401966849,
6.303660272169133,
-2.902271913098406
],
[
0,
0,
7.11881637
]
] | [
11,
11,
11,
11,
12,
14,
14,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.173559 | 2.7866 | 0 | 5 | 5 | [
"Mg",
"Na",
"Se",
"Si"
] |
mp-1025375 | mp-1025375 | YGa5Co | # generated using pymatgen
data_YGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23697000
_cell_length_b 4.23697000
_cell_length_c 6.83320000
_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_YGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23697000
_cell_length_b 4.23697000
_cell_length_c 6.83320000
_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
],
[
-1.2971979371458404e-16,
2.118485,
2.1270589955999997
],
[
-1.2971979371458404e-16,
2.118485,
4.7061410044
],
[
2.118485,
0,
2.1270589955999997
],
[
2.118485,
0,
4.7061410044
],
[
2.118485,
2.118485,
2.5943958... | [
[
4.23697,
0,
2.594395874291681e-16
],
[
-2.594395874291681e-16,
4.23697,
2.594395874291681e-16
],
[
0,
0,
6.8332
]
] | [
39,
31,
31,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.470663 | 0 | 0 | 123 | 123 | [
"Y",
"Ga",
"Co"
] |
mp-1217540 | mp-1217540 | Th2(FeCo)5 | # generated using pymatgen
data_Th2(FeCo)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98377800
_cell_length_b 5.02828700
_cell_length_c 8.66003400
_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_Th2(FeCo)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98377800
_cell_length_b 5.02828700
_cell_length_c 8.66003400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-8.46707892214834e-20,
0.001382778925,
8.46707892214834e-20
],
[
-1.5527760640638893e-16,
2.535875756414,
4.330017
],
[
1.9918889999999998,
2.5313553264009996,
2.769688343044205e-16
],
[
1.9918889999999998,
3.7920172733189994,
2.1915255241080005
],
[... | [
[
3.983778,
0,
2.4393604881068223e-16
],
[
-3.0789377898721237e-16,
5.028287,
3.0789377898721237e-16
],
[
0,
0,
8.660034
]
] | [
90,
90,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.105171 | 0 | 0.055458 | 25 | 25 | [
"Co",
"Fe",
"Th"
] |
mp-1114527 | mp-1114527 | Rb2YInBr6 | # generated using pymatgen
data_Rb2YInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43163743
_cell_length_b 8.43163743
_cell_length_c 8.43163743
_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_Rb2YInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.92413601
_cell_length_b 11.92413601
_cell_length_c 11.92413601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4340040699599115,
1.7211007833043086,
4.215818714999999
],
[
7.302012209879736,
5.16330234991293,
12.647456145
],
[
0,
0,
0
],
[
4.868008139919826,
3.442201566608619,
8.431637429999999
],
[
3.5767397727572505,
5.268330804113291,
6.19509... | [
[
7.302012209879737,
0,
4.215818714999999
],
[
2.434004069959911,
6.884403133217241,
4.215818714999999
],
[
0,
0,
8.43163743
]
] | [
37,
37,
39,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.908771 | 3.0976 | 0.016793 | 225 | 225 | [
"Br",
"In",
"Rb",
"Y"
] |
mp-15939 | mp-15939 | SrAl2B2O7 | # generated using pymatgen
data_SrAl2B2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61226850
_cell_length_b 8.61226850
_cell_length_c 8.61226870
_cell_angle_alpha 33.35354895
_cell_angle_beta 33.35354895
_cell_angle_gamma 33.35355019
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrAl2B2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94296394
_cell_length_b 4.94296394
_cell_length_c 24.37707636
_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
],
[
2.9672624531959197,
1.815735380925629,
7.319550355194631
],
[
3.922852495419374,
2.4004826611861048,
4.129705460222886
],
[
1.8236962949443416,
1.1159612400402599,
2.5246076117037535
],
[
5.066418653670953,
3.100256802071474,
... | [
[
4.735057329985022,
0,
1.4184935577087587
],
[
2.155057618630272,
4.216218042111734,
1.4184935577087587
],
[
0,
0,
8.6122687
]
] | [
38,
13,
13,
5,
5,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.263656 | 4.6527 | 0.000961 | 155 | 155 | [
"Al",
"B",
"O",
"Sr"
] |
mp-1078924 | mp-1078924 | Ce(NiSb)2 | # generated using pymatgen
data_Ce(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49352400
_cell_length_b 4.49352400
_cell_length_c 9.82404600
_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_Ce(NiSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49352400
_cell_length_b 4.49352400
_cell_length_c 9.82404600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.3757449458729528e-16,
2.246762,
2.3523383425619997
],
[
2.246762,
0,
7.4717076574379995
],
[
0,
0,
0
],
[
2.246762,
2.246762,
2.7514898917459056e-16
],
[
-1.3757449458729528e-16,
2.246762,
6.084876555756
],
[
2.246762,
0,
... | [
[
4.493524,
0,
2.7514898917459056e-16
],
[
-2.7514898917459056e-16,
4.493524,
2.7514898917459056e-16
],
[
0,
0,
9.824046
]
] | [
58,
58,
28,
28,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.702318 | 0 | 0 | 129 | 129 | [
"Ce",
"Ni",
"Sb"
] |
mp-754557 | mp-754557 | EuY2O4 | # generated using pymatgen
data_EuY2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94252146
_cell_length_b 6.94252146
_cell_length_c 6.94252146
_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_EuY2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81820801
_cell_length_b 9.81820801
_cell_length_c 9.81820801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.004133316892876,
1.4171362587768392,
3.471260729999999
],
[
4.008266633785753,
2.834272517553681,
6.94252146
],
[
6.012399950678631,
2.125704388165261,
10.41378219
],
[
7.014466609125068,
4.959976905718943,
12.149412554999998
],
[
7.01446660912... | [
[
6.012399950678631,
0,
3.471260729999999
],
[
2.0041333168928754,
5.668545035107365,
3.4712607299999987
],
[
0,
0,
6.94252146
]
] | [
63,
63,
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.716468 | 0.427 | 0.011749 | 227 | 227 | [
"Eu",
"O",
"Y"
] |
mp-28815 | mp-28815 | ThSnI6 | # generated using pymatgen
data_ThSnI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82364584
_cell_length_b 7.82364584
_cell_length_c 14.21970000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThSnI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82364584
_cell_length_b 7.82364584
_cell_length_c 14.21970000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3257412205379289e-15,
4.516984000817329,
3.554925000000001
],
[
3.911823000412969,
2.2584920004086633,
10.664775
],
[
0,
0,
0
],
[
0,
0,
7.10985
],
[
1.28854276086703,
2.340825326283563,
5.3202865353
],
[
-2.5288801268999737,
... | [
[
7.823646000825937,
0,
2.21625853695537e-15
],
[
-3.9118230004129706,
6.775476001225993,
4.790601417809253e-16
],
[
0,
0,
14.2197
]
] | [
90,
90,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.220796 | 2.0558 | 0.020745 | 163 | 163 | [
"I",
"Sn",
"Th"
] |
mp-1111176 | mp-1111176 | K3GdCl6 | # generated using pymatgen
data_K3GdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97840036
_cell_length_b 7.97840036
_cell_length_c 7.97840036
_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_K3GdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28316200
_cell_length_b 11.28316200
_cell_length_c 11.28316200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3031657977743034,
1.6285841538031354,
3.989200179999998
],
[
6.909497393322909,
4.885752461409404,
11.967600539999998
],
[
4.606331595548607,
3.2571683076062694,
7.978400359999998
],
[
0,
0,
0
],
[
3.3892420550411586,
4.978392842414341,
... | [
[
6.909497393322911,
0,
3.989200179999999
],
[
2.303165797774302,
6.514336615212539,
3.9892001799999988
],
[
0,
0,
7.978400359999999
]
] | [
19,
19,
19,
64,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.416288 | 3.2005 | 0.070438 | 225 | 225 | [
"Cl",
"Gd",
"K"
] |
mp-1245808 | mp-1245808 | Ca4IrN4 | # generated using pymatgen
data_Ca4IrN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15255069
_cell_length_b 5.99020432
_cell_length_c 8.69471361
_cell_angle_alpha 66.70043548
_cell_angle_beta 77.79691354
_cell_angle_gamma 70.34108733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca4IrN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99020432
_cell_length_b 6.15255069
_cell_length_c 8.38324752
_cell_angle_alpha 88.78774376
_cell_angle_beta 107.71668607
_cell_angle_gamma 109.65891267
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.9045739117359135,
4.513794549198259,
8.579249861305017
],
[
1.9328450700982254,
1.2563391795434862,
1.7570447777701717
],
[
2.6986576506090847,
4.171981232425577,
0.5748173819152941
],
[
5.138761331225053,
1.598152496316169,
9.761477257159894
],
[
... | [
[
5.7061062902255255,
0,
1.822882003859645
],
[
2.1313126916086134,
5.770133728741746,
0.13016511070326334
],
[
0,
0,
8.383247524512282
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
77,
77,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.716611 | 0 | 0.060529 | 2 | 2 | [
"Ca",
"Ir",
"N"
] |
mp-1022924 | mp-1022924 | LaYMg6 | # generated using pymatgen
data_LaYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69629799
_cell_length_b 6.69629799
_cell_length_c 5.23569800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.73277632
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaYMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02422200
_cell_length_b 11.40271601
_cell_length_c 5.23569800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.617849,
2.3955786415179086,
2.8074540863748
],
[
5.235698,
0.5863519332894125,
5.744448152289575
],
[
5.235698,
3.6781393939793894,
4.406983460294539
],
[
-2.388563071412564e-17,
0.3900819522944211,
2.381497126929054
],
[
5.235698,
3.505468... | [
[
5.235698,
0,
3.2059403985011e-16
],
[
-3.66203613861643e-16,
5.9805588699796255,
-3.0121956067934996
],
[
0,
0,
6.69629799
]
] | [
57,
39,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.081709 | 0 | 0.029918 | 38 | 38 | [
"La",
"Mg",
"Y"
] |
mp-754060 | mp-754060 | Li7BiO6 | # generated using pymatgen
data_Li7BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08299079
_cell_length_b 6.08299079
_cell_length_c 6.08299036
_cell_angle_alpha 56.00751180
_cell_angle_beta 56.00751180
_cell_angle_gamma 56.00750609
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li7BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71228617
_cell_length_b 5.71228617
_cell_length_c 15.33409062
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.018298926720576,
1.2659974758020296,
4.200190372073742
],
[
4.013943966378561,
0.31236453016923427,
6.218886491009787
],
[
1.255023481074595,
2.395970172704493,
5.513049891749718
],
[
2.395429834266988,
1.645898883076147,
7.661545348902233
],
[
... | [
[
5.043473839476089,
0,
2.6820862770030747
],
[
1.8085793602933231,
4.708043018813726,
2.6820862770030756
],
[
0,
0,
6.08299036
]
] | [
3,
3,
3,
3,
3,
3,
3,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.968254 | 1.8332 | 0.012402 | 146 | 146 | [
"Bi",
"Li",
"O"
] |
mp-1039148 | mp-1039148 | CaMg | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96613800
_cell_length_b 3.96613800
_cell_length_c 3.96613800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96613800
_cell_length_b 3.96613800
_cell_length_c 3.96613800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
0,
0,
0
],
[
1.9830689999999997,
1.983069,
1.9830690000000002
]
] | [
[
3.966138,
0,
2.4285591033383426e-16
],
[
-2.4285591033383426e-16,
3.966138,
2.4285591033383426e-16
],
[
0,
0,
3.966138
]
] | [
20,
12
] | [
1,
1,
1
] | -0.079302 | 0 | 0.000259 | 221 | 221 | [
"Ca",
"Mg"
] |
mp-1217996 | mp-1217996 | TaCu3Se3S | # generated using pymatgen
data_TaCu3Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66651925
_cell_length_b 5.66651925
_cell_length_c 5.66651890
_cell_angle_alpha 89.39856536
_cell_angle_beta 89.39856536
_cell_angle_gamma 89.39855970
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TaCu3Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97149807
_cell_length_b 7.97149807
_cell_length_c 9.91718740
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0026907814683899338,
0.0026629736300545566,
0.0027191754999268546
],
[
2.904919523929892,
5.630206162096552,
5.71980566744798
],
[
5.68899903220983,
5.630206162096552,
2.964798535942967
],
[
5.660078342765873,
2.846276870223938,
5.71980566744798
],
... | [
[
5.6662070635882085,
0,
0.059480443539381804
],
[
0.05885989043194872,
5.665901340541966,
0.059480443539381804
],
[
0,
0,
5.6665189
]
] | [
73,
29,
29,
29,
34,
34,
34,
16
] | [
1,
1,
1
] | -0.782251 | 1.7965 | 0 | 160 | 160 | [
"Cu",
"S",
"Se",
"Ta"
] |
mp-1225092 | mp-1225092 | Er(AlFe)6 | # generated using pymatgen
data_Er(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53799059
_cell_length_b 6.53799059
_cell_length_c 6.53799059
_cell_angle_alpha 135.18577276
_cell_angle_beta 99.17861288
_cell_angle_gamma 97.53267348
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98437000
_cell_length_b 8.47666199
_cell_length_c 8.61878999
_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
],
[
3.075546479149858,
3.9540509715684933,
5.616774858318413
],
[
3.7982113418073506,
2.089477418538976,
3.864076159969351
],
[
6.112341918007991,
4.012540239327953,
4.789543076926917
],
[
5.3694595569445225,
2.030988150779516,
6... | [
[
4.608043653995305,
0,
1.8999678812947327
],
[
2.2657141669619043,
6.043528390107469,
1.0428925479270064
],
[
0,
0,
6.537990589066025
]
] | [
68,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.392195 | 0 | 0 | 71 | 71 | [
"Al",
"Er",
"Fe"
] |
mp-1079055 | mp-1079055 | LaCrAsO | # generated using pymatgen
data_LaCrAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23395283
_cell_length_b 4.23329895
_cell_length_c 17.86191668
_cell_angle_alpha 89.97054180
_cell_angle_beta 90.01160869
_cell_angle_gamma 89.92930248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCrAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23362589
_cell_length_b 4.23362589
_cell_length_c 8.93095834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0597026531108371,
1.058411168761697,
10.081720529691024
],
[
1.0596772010731557,
1.0583688292665026,
1.1533164392955548
],
[
3.1788287706280935,
3.1754028642658674,
16.712098100423862
],
[
3.1789049595496546,
3.175394396366828,
7.77863913298169
],
... | [
[
4.233298390479399,
0,
0.0021765191554147553
],
[
0.005224733854234505,
4.233949519412185,
-0.0008578405941850176
],
[
0,
0,
17.86191668
]
] | [
57,
57,
57,
57,
24,
24,
24,
24,
33,
33,
33,
33,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.873352 | 0 | 0.065193 | 129 | 129 | [
"As",
"Cr",
"La",
"O"
] |
mp-3925 | mp-3925 | Co2CuS4 | # generated using pymatgen
data_Co2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69987918
_cell_length_b 6.69987918
_cell_length_c 6.69987918
_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_Co2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47506000
_cell_length_b 9.47506000
_cell_length_c 9.47506000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.769309834194195,
4.7866248877115,
11.724788565
],
[
5.802265572166453,
2.0514106661620715,
10.04981877
],
[
3.8681770481109687,
4.786624887711499,
10.04981877
],
[
6.769309834194195,
4.786624887711499,
8.374848975
],
[
1.9340885240554848,
1... | [
[
5.802265572166453,
0,
3.349939590000001
],
[
1.9340885240554844,
5.4704284430988555,
3.3499395900000004
],
[
0,
0,
6.699879179999999
]
] | [
27,
27,
27,
27,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.707078 | 0 | 0 | 227 | 227 | [
"Co",
"Cu",
"S"
] |
mp-1206528 | mp-1206528 | Cs2MnF4 | # generated using pymatgen
data_Cs2MnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08289499
_cell_length_b 8.08289499
_cell_length_c 8.08289499
_cell_angle_alpha 148.27829071
_cell_angle_beta 148.27829071
_cell_angle_gamma 45.47472001
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2MnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41814400
_cell_length_b 4.41814400
_cell_length_c 14.90948600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3761979197091472,
1.492159188859065,
4.843738018909947
],
[
2.530669398507542,
2.7439088105477922,
0.8241810949817308
],
[
0,
0,
0
],
[
0.559123502511945,
0.6062363995991136,
1.9679202588502496
],
[
3.347743815704744,
3.6298315998077437,
... | [
[
4.249937562830551,
0,
-1.2074879381328687
],
[
-0.3430702446138618,
4.236067999406858,
-1.2074879379754533
],
[
0,
0,
8.08289499
]
] | [
55,
55,
25,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.970878 | 3.6452 | 0 | 139 | 139 | [
"Cs",
"F",
"Mn"
] |
mp-753940 | mp-753940 | KLiMnS2 | # generated using pymatgen
data_KLiMnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23988216
_cell_length_b 7.23988216
_cell_length_c 7.23988216
_cell_angle_alpha 147.41084902
_cell_angle_beta 147.41084902
_cell_angle_gamma 46.75583594
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KLiMnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06267200
_cell_length_b 4.06267200
_cell_length_c 13.29108600
_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
],
[
2.8413091886925788,
0.9713049085237883,
2.4800534805956262
],
[
0.7249635182815022,
2.913914725571364,
2.480053480450631
],
[
2.315855471636708,
2.522972270329808,
0.6825101754576552
],
[
1.2504172353373733,
1.3622473637653445,
... | [
[
3.899482023898117,
0,
-1.1398875993318762
],
[
-0.33320931692403616,
3.885219634095152,
-1.1398875996218663
],
[
0,
0,
7.23988216
]
] | [
19,
3,
25,
16,
16
] | [
1,
1,
1
] | -1.235568 | 0.5698 | 0 | 119 | 119 | [
"K",
"Li",
"Mn",
"S"
] |
mvc-9392 | mvc-9392 | PrMg(MoO3)2 | # generated using pymatgen
data_PrMg(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69176200
_cell_length_b 5.47867600
_cell_length_c 9.74372192
_cell_angle_alpha 56.05600940
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_PrMg(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47867600
_cell_length_b 5.69176200
_cell_length_c 9.74372192
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.94399060
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.431811791174346,
1.10841373188,
6.082896943416923
],
[
2.6925039890334825,
4.58334826812,
2.0283729107768953
],
[
2.8248399489549083,
3.9943704281219996,
6.073145513992012
],
[
0.08553214681404597,
1.697391571878,
2.018621481351984
],
[
0.00700... | [
[
5.478615604281726,
0,
0.025724958635180126
],
[
-3.485199057404269e-16,
5.691762,
3.485199057404269e-16
],
[
0,
0,
8.083323106644874
]
] | [
59,
59,
12,
12,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.566814 | 1.1738 | 0.044048 | 7 | 7 | [
"Mg",
"Mo",
"O",
"Pr"
] |
mp-20926 | mp-20926 | BaNdCo2O5 | # generated using pymatgen
data_BaNdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95829000
_cell_length_b 3.95829000
_cell_length_c 7.78286800
_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_BaNdCo2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95829000
_cell_length_b 3.95829000
_cell_length_c 7.78286800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9791449999999997,
1.979145,
3.8914340000000003
],
[
1.9791449999999997,
1.979145,
2.4237535892984885e-16
],
[
0,
0,
1.908444845148
],
[
0,
0,
5.874423154852
],
[
-1.2118767946492443e-16,
1.979145,
1.49559482922
],
[
-1.211876794... | [
[
3.95829,
0,
2.4237535892984885e-16
],
[
-2.4237535892984885e-16,
3.95829,
2.4237535892984885e-16
],
[
0,
0,
7.782868
]
] | [
56,
60,
27,
27,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.330426 | 0 | 0.055237 | 123 | 123 | [
"Ba",
"Co",
"Nd",
"O"
] |
mp-983566 | mp-983566 | Ca2AgGe | # generated using pymatgen
data_Ca2AgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18116796
_cell_length_b 5.18116796
_cell_length_c 5.18116796
_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_Ca2AgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32727800
_cell_length_b 7.32727800
_cell_length_c 7.32727800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.487023074633996,
3.172804443414211,
7.771751939999998
],
[
1.4956743582113319,
1.0576014811380703,
2.59058398
],
[
0,
0,
0
],
[
2.9913487164226638,
2.115202962276141,
5.181167959999999
]
] | [
[
4.4870230746339965,
0,
2.5905839799999995
],
[
1.495674358211331,
4.230405924552281,
2.590583979999999
],
[
0,
0,
5.181167959999999
]
] | [
20,
20,
47,
32
] | [
1,
1,
1
] | -0.487714 | 0 | 0.019596 | 225 | 225 | [
"Ca",
"Ag",
"Ge"
] |
mp-1183066 | mp-1183066 | Ac2ZnAu | # generated using pymatgen
data_Ac2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54216294
_cell_length_b 5.54216294
_cell_length_c 5.54216294
_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_Ac2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83780199
_cell_length_b 7.83780199
_cell_length_c 7.83780199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.799653897952651,
3.393867818590765,
8.31324441
],
[
1.5998846326508833,
1.1312892728635882,
2.7710814699999986
],
[
0,
0,
0
],
[
3.1997692653017675,
2.2625785457271763,
5.54216294
]
] | [
[
4.799653897952651,
0,
2.7710814700000004
],
[
1.5998846326508829,
4.525157091454354,
2.7710814700000004
],
[
0,
0,
5.542162939999999
]
] | [
89,
89,
30,
79
] | [
1,
1,
1
] | -0.504757 | 0 | 0 | 225 | 225 | [
"Ac",
"Au",
"Zn"
] |
mp-1229062 | mp-1229062 | Al(V4Si)3 | # generated using pymatgen
data_Al(V4Si)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72351800
_cell_length_b 4.73017200
_cell_length_c 9.46907500
_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_Al(V4Si)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72351800
_cell_length_b 4.73017200
_cell_length_c 9.46907500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.361759,
2.365086,
2.8943577996578355e-16
],
[
-1.4481974998041083e-16,
2.365086,
1.2183101276500001
],
[
-1.4481974998041083e-16,
2.365086,
5.931627430575
],
[
2.361759,
1.1623971974519998,
7.055227870075
],
[
2.361759,
1.1623971974519998,
... | [
[
4.723518,
0,
2.892320599707454e-16
],
[
-2.8963949996082167e-16,
4.730172,
2.8963949996082167e-16
],
[
0,
0,
9.469075
]
] | [
13,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
14,
14,
14
] | [
1,
1,
1
] | -0.364519 | 0 | 0.002949 | 47 | 47 | [
"Al",
"Si",
"V"
] |
mp-22682 | mp-22682 | In2Pt | # generated using pymatgen
data_In2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58130382
_cell_length_b 4.58130382
_cell_length_c 4.58130382
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_In2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47894200
_cell_length_b 6.47894200
_cell_length_c 6.47894200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
1.3225084968582317,
0.9351547263052817,
2.290651910000001
],
[
3.9675254905746917,
2.805464178915847,
6.87195573
],
[
0,
0,
0
]
] | [
[
3.967525490574691,
0,
2.2906519100000002
],
[
1.3225084968582304,
3.74061890522113,
2.2906519100000002
],
[
0,
0,
4.58130382
]
] | [
49,
49,
78
] | [
1,
1,
1
] | -0.466885 | 0 | 0 | 225 | 225 | [
"In",
"Pt"
] |
mp-1208536 | mp-1208536 | Tb2AlGe6 | # generated using pymatgen
data_Tb2AlGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03133155
_cell_length_b 6.03133155
_cell_length_c 10.52566353
_cell_angle_alpha 81.85603944
_cell_angle_beta 81.85603944
_cell_angle_gamma 91.68752615
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb2AlGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40306000
_cell_length_b 8.65427200
_cell_length_c 10.52566353
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.73323420
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7451306133525308,
5.000626149678175,
2.5696493269855836
],
[
3.9236841468671466,
0.96225378688255,
6.247207788735341
],
[
0.7627590282950231,
3.9672948339518213,
6.247207788735341
],
[
4.906055731924655,
1.9955851026089042,
2.5696493269855836
],
[
... | [
[
5.970507133037785,
0,
-0.8544032071395371
],
[
-0.3016923728181077,
5.962879936560726,
-0.8544032071395371
],
[
0,
0,
10.52566353
]
] | [
65,
65,
65,
65,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.410297 | 0 | 0.028258 | 12 | 12 | [
"Al",
"Ge",
"Tb"
] |
mp-22869 | mp-22869 | ClO3 | # generated using pymatgen
data_ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38460690
_cell_length_b 5.38460690
_cell_length_c 10.28609695
_cell_angle_alpha 82.22993225
_cell_angle_beta 82.22993225
_cell_angle_gamma 115.11069303
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77751800
_cell_length_b 9.08824800
_cell_length_c 10.28609695
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.59631694
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.21895440878732372,
1.5351711741101433,
8.457191128717128
],
[
1.2715395222201176,
0.8876253772726184,
3.314142653717129
],
[
2.666650613153338,
3.266096614072619,
5.324310895621192
],
[
1.7128914604735703,
3.8528451084522493,
0.18126242062119263
],
... | [
[
5.33516869875002,
0,
-0.7279879280631143
],
[
-2.4055660668978227,
4.762066457107851,
-0.7279879280631143
],
[
0,
0,
10.28609695
]
] | [
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.339218 | 1.2097 | 0 | 9 | 9 | [
"Cl",
"O"
] |
mp-8962 | mp-8962 | Rb2HgF4 | # generated using pymatgen
data_Rb2HgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71568402
_cell_length_b 7.71568402
_cell_length_c 7.71568402
_cell_angle_alpha 144.64372712
_cell_angle_beta 144.64372712
_cell_angle_gamma 50.86577108
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2HgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68603600
_cell_length_b 4.68603600
_cell_length_c 13.93589799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4388886211796994,
1.5932966709607725,
4.5145809738774325
],
[
2.572319716255381,
2.8483569751189295,
0.3550905200163401
],
[
0,
0,
0
],
[
0.6547816265862275,
0.7250466578787583,
2.054408263376991
],
[
3.356426710848853,
3.716606988200943,
... | [
[
4.464749325259775,
0,
-1.423006263397897
],
[
-0.4535409878246943,
4.441653646079702,
-1.4230062627083344
],
[
0,
0,
7.71568402
]
] | [
37,
37,
80,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.430053 | 2.1853 | 0 | 139 | 139 | [
"Rb",
"Hg",
"F"
] |
mvc-3850 | mvc-3850 | CaBiO3 | # generated using pymatgen
data_CaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83227000
_cell_length_b 6.08104800
_cell_length_c 8.41391400
_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_CaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83227000
_cell_length_b 6.08104800
_cell_length_c 8.41391400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.769765562410001,
0.34409610108,
6.3104355000000005
],
[
2.8536305624100002,
2.69642789892,
2.1034785000000005
],
[
2.97863943759,
3.38462010108,
6.3104355000000005
],
[
0.06250443758999966,
5.73695189892,
2.1034785000000005
],
[
2.916135,
0... | [
[
5.83227,
0,
3.571235393631567e-16
],
[
-3.723567984330707e-16,
6.081048,
3.723567984330707e-16
],
[
0,
0,
8.413914
]
] | [
20,
20,
20,
20,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.248412 | 0 | 0.015811 | 62 | 62 | [
"Bi",
"Ca",
"O"
] |
mp-1018780 | mp-1018780 | Li3SmBi2 | # generated using pymatgen
data_Li3SmBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69186364
_cell_length_b 4.69186364
_cell_length_c 7.40065300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li3SmBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69186364
_cell_length_b 4.69186364
_cell_length_c 7.40065300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-8.397676627988327e-16,
2.7088486663592586,
2.5860841843200006
],
[
2.345931999775844,
1.3544243331796293,
4.814568815680001
],
[
0,
0,
3.7003265
],
[
0,
0,
0
],
[
-8.397676627988327e-16,
2.7088486663592586,
5.5435923414040005
],
[
... | [
[
4.691863999551689,
0,
1.3290968995967158e-15
],
[
-2.345931999775846,
4.063272999538888,
2.872937894380925e-16
],
[
0,
0,
7.400653
]
] | [
3,
3,
3,
62,
83,
83
] | [
1,
1,
1
] | -0.678746 | 0 | 0 | 164 | 164 | [
"Li",
"Sm",
"Bi"
] |
mp-10606 | mp-10606 | Sm3TlC | # generated using pymatgen
data_Sm3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06282000
_cell_length_b 5.06282000
_cell_length_c 5.06282000
_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_Sm3TlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06282000
_cell_length_b 5.06282000
_cell_length_c 5.06282000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.53141,
0,
2.53141
],
[
-1.5500415769148008e-16,
2.53141,
2.53141
],
[
2.53141,
2.53141,
3.1000831538296016e-16
],
[
0,
0,
0
],
[
2.53141,
2.53141,
2.5314100000000006
]
] | [
[
5.06282,
0,
3.1000831538296016e-16
],
[
-3.1000831538296016e-16,
5.06282,
3.1000831538296016e-16
],
[
0,
0,
5.06282
]
] | [
62,
62,
62,
81,
6
] | [
1,
1,
1
] | -0.340737 | 0 | 0 | 221 | 221 | [
"Sm",
"Tl",
"C"
] |
mp-1225227 | mp-1225227 | Fe3Co3Si2 | # generated using pymatgen
data_Fe3Co3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88201631
_cell_length_b 6.88201631
_cell_length_c 6.88201609
_cell_angle_alpha 33.50438136
_cell_angle_beta 33.50438136
_cell_angle_gamma 33.50437470
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Fe3Co3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96724635
_cell_length_b 3.96724635
_cell_length_c 19.46900598
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.4543893546876165,
2.1149675904019936,
2.287944763786545
],
[
4.141922758279654,
2.5359134412056097,
6.885854277762632
],
[
1.3835716572248922,
0.8470988396425401,
2.2855483341687983
],
[
2.07622233900913,
1.2711777702516758,
6.866457352301217
],
[
... | [
[
3.7988781663163,
0,
1.1434907420912435
],
[
1.7273401837921107,
3.3834555135204205,
1.1434907420912435
],
[
0,
0,
6.88201609
]
] | [
26,
26,
26,
27,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.361322 | 0 | 0 | 160 | 160 | [
"Co",
"Fe",
"Si"
] |
mp-1184893 | mp-1184893 | K3Na | # generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06431636
_cell_length_b 7.06431636
_cell_length_c 7.06431636
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | # generated using pymatgen
data_K3Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99045201
_cell_length_b 9.99045201
_cell_length_c 9.99045201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3... | [
[
6.117877428130017,
4.3259926158988495,
10.596474539999999
],
[
2.03929247604334,
1.4419975386329522,
3.5321581799999997
],
[
4.078584952086677,
2.8839950772659004,
7.064316359999999
],
[
0,
0,
0
]
] | [
[
6.117877428130018,
0,
3.5321581799999997
],
[
2.0392924760433386,
5.767990154531798,
3.5321581800000006
],
[
0,
0,
7.064316359999999
]
] | [
19,
19,
19,
11
] | [
1,
1,
1
] | 0.02789 | 0 | 0.02789 | 225 | 225 | [
"K",
"Na"
] |
mp-20975 | mp-20975 | CeIn5Ir | # generated using pymatgen
data_CeIn5Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72419900
_cell_length_b 4.72419900
_cell_length_c 7.57580100
_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_CeIn5Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72419900
_cell_length_b 4.72419900
_cell_length_c 7.57580100
_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
],
[
2.3620995,
0,
5.281734820185001
],
[
-1.4463687959712816e-16,
2.3620995,
5.281734820185001
],
[
2.3620995,
2.3620995,
2.892737591942563e-16
],
[
-1.4463687959712816e-16,
2.3620995,
2.294066179815
],
[
2.3620995,
0... | [
[
4.724199,
0,
2.892737591942563e-16
],
[
-2.892737591942563e-16,
4.724199,
2.892737591942563e-16
],
[
0,
0,
7.575801
]
] | [
58,
49,
49,
49,
49,
49,
77
] | [
1,
1,
1
] | -0.382431 | 0 | 0 | 123 | 123 | [
"Ce",
"In",
"Ir"
] |
mp-973064 | mp-973064 | LaH3 | # generated using pymatgen
data_LaH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04784421
_cell_length_b 4.04784421
_cell_length_c 4.04784421
_cell_angle_alpha 124.74511817
_cell_angle_beta 124.74511817
_cell_angle_gamma 81.96063065
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75413600
_cell_length_b 3.75413600
_cell_length_c 6.11171799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | [
[
0,
0,
0
],
[
2.2667799111116023,
0.7997142493587156,
0.2830526017654167
],
[
0.14814898159209994,
2.3991427480761467,
0.2830526018649777
],
[
1.2074644463518516,
1.599428498717431,
2.306974706815197
]
] | [
[
3.326095375871353,
0,
-1.7408695032843637
],
[
-0.9111664831676511,
3.1988569974348624,
-1.7408695030852412
],
[
0,
0,
4.04784421
]
] | [
57,
1,
1,
1
] | [
1,
1,
1
] | -0.697232 | 0.5655 | 0.003209 | 139 | 139 | [
"H",
"La"
] |
mp-1228167 | mp-1228167 | Ba4ScReWO12 | # generated using pymatgen
data_Ba4ScReWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02987030
_cell_length_b 10.02987030
_cell_length_c 10.02987017
_cell_angle_alpha 33.88997254
_cell_angle_beta 33.88997254
_cell_angle_gamma 33.88996847
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ba4ScReWO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84647832
_cell_length_b 5.84647832
_cell_length_c 28.33444452
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.756393645418445,
3.529325038087336,
11.196434410839943
],
[
2.3521353999802805,
1.4421269411846356,
2.3098789640015576
],
[
7.064226680054968,
4.331175668725522,
6.903969135927259
],
[
1.0952736858381167,
0.6715275363531312,
6.435050236205947
],
[
... | [
[
5.592654056134657,
0,
1.7039756929349292
],
[
2.536743151897086,
4.9842465401405125,
1.7039756929349292
],
[
0,
0,
10.02987017
]
] | [
56,
56,
56,
56,
21,
75,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.994837 | 1.8841 | 0 | 160 | 160 | [
"Ba",
"O",
"Re",
"Sc",
"W"
] |
mp-1225616 | mp-1225616 | ErAlNi4 | # generated using pymatgen
data_ErAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02063882
_cell_length_b 5.02063882
_cell_length_c 3.84688800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001083
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02063882
_cell_length_b 5.02063882
_cell_length_c 3.84688800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8468880000000003,
1.4493334289492632,
2.5103196839518
],
[
0,
0,
0
],
[
3.8468880000000008,
2.8986668578985264,
5.479035989904357e-7
],
[
1.9234440000000006,
1.465245660665697,
-0.000002233359893630696
],
[
1.9234440000000013,
3.61537528251... | [
[
3.846888,
0,
2.3555395379391813e-16
],
[
1.6646617801150841e-15,
4.348000286847789,
-2.5103185881446017
],
[
0,
0,
5.02063882
]
] | [
68,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.467877 | 0 | 0.067604 | 187 | 187 | [
"Al",
"Er",
"Ni"
] |
mp-752742 | mp-752742 | LiCu2F4 | # generated using pymatgen
data_LiCu2F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86276100
_cell_length_b 3.01857500
_cell_length_c 5.28836996
_cell_angle_alpha 84.35998593
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCu2F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01857500
_cell_length_b 9.86276100
_cell_length_c 5.28836996
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.64001407
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.0034316528697041476,
1.1673716315505986,
7.397070750000001
],
[
2.5022766524878404,
4.095397369700878,
2.4656902499999998
],
[
0.700670803364354,
3.867798398703756,
9.126939852834
],
[
0.7006708033643541,
3.8677983987037554,
5.667201647166
],
[
... | [
[
3.0185750000000002,
0,
1.848344105868111e-16
],
[
-0.5197300003818643,
5.262769001251477,
3.238192672110508e-16
],
[
0,
0,
9.862761
]
] | [
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.006155 | 0 | 0.063861 | 11 | 11 | [
"Cu",
"F",
"Li"
] |
mp-1082 | mp-1082 | VIr3 | # generated using pymatgen
data_VIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83934300
_cell_length_b 3.83934300
_cell_length_c 3.83934300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VI... | # generated using pymatgen
data_VIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83934300
_cell_length_b 3.83934300
_cell_length_c 3.83934300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VI... | [
[
0,
0,
0
],
[
1.9196714999999998,
1.9196715,
2.350919557889398e-16
],
[
1.9196715,
0,
1.9196715000000002
],
[
-1.175459778944699e-16,
1.9196715,
1.9196715000000002
]
] | [
[
3.839343,
0,
2.350919557889398e-16
],
[
-2.350919557889398e-16,
3.839343,
2.350919557889398e-16
],
[
0,
0,
3.839343
]
] | [
23,
77,
77,
77
] | [
1,
1,
1
] | -0.496106 | 0 | 0.022489 | 221 | 221 | [
"V",
"Ir"
] |
mp-1520399 | mp-1520399 | BaNaDyWO6 | # generated using pymatgen
data_BaNaDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94188708
_cell_length_b 5.94188708
_cell_length_c 5.94188708
_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_BaNaDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40309729
_cell_length_b 8.40309729
_cell_length_c 8.40309729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.715275052566181,
1.212882621269656,
2.9709435399999995
],
[
5.145825157698538,
3.638647863808972,
8.91283062
],
[
0,
0,
0
],
[
3.43055010513236,
2.425765242539314,
5.941887079999999
],
[
2.631980956946474,
3.5551125623965234,
4.55872474... | [
[
5.145825157698539,
0,
2.9709435399999995
],
[
1.7152750525661786,
4.85153048507863,
2.9709435399999995
],
[
0,
0,
5.94188708
]
] | [
56,
11,
66,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.930296 | 2.8635 | 0.000441 | 216 | 216 | [
"Ba",
"Dy",
"Na",
"O",
"W"
] |
mp-1521109 | mp-1521109 | SrCaYBiO6 | # generated using pymatgen
data_SrCaYBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86400375
_cell_length_b 6.03807108
_cell_length_c 8.41767917
_cell_angle_alpha 89.96695850
_cell_angle_beta 89.80928697
_cell_angle_gamma 89.95900723
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrCaYBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86400375
_cell_length_b 6.03807108
_cell_length_c 8.41767917
_cell_angle_alpha 89.96695850
_cell_angle_beta 89.80928697
_cell_angle_gamma 89.95900723
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.997300901788142,
3.319881940086741,
2.1168614516363373
],
[
2.8709787878672235,
2.718186598769186,
6.32381848358122
],
[
5.781685409170997,
0.29449302618642925,
2.1114443469040167
],
[
0.08659428048436922,
5.743575512669498,
6.32923558831354
],
[
... | [
[
5.863971265266351,
0,
0.01951871267848489
],
[
0.004308424389014482,
6.038068538855927,
0.003482052539072446
],
[
0,
0,
8.41767917
]
] | [
38,
38,
20,
20,
39,
39,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.842271 | 1.8269 | 0 | 2 | 2 | [
"Bi",
"Ca",
"O",
"Sr",
"Y"
] |
mp-510492 | mp-510492 | PuRh3C | # generated using pymatgen
data_PuRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21593700
_cell_length_b 4.21593700
_cell_length_c 4.21593700
_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_PuRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21593700
_cell_length_b 4.21593700
_cell_length_c 4.21593700
_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
],
[
-1.290758438114224e-16,
2.1079685,
2.1079685
],
[
2.1079685,
2.1079685,
2.581516876228448e-16
],
[
2.1079685,
0,
2.1079685
],
[
2.1079685,
2.1079685,
2.1079685000000006
]
] | [
[
4.215937,
0,
2.581516876228448e-16
],
[
-2.581516876228448e-16,
4.215937,
2.581516876228448e-16
],
[
0,
0,
4.215937
]
] | [
94,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.210502 | 0 | 0 | 221 | 221 | [
"C",
"Pu",
"Rh"
] |
mp-866376 | mp-866376 | TiMn2Ge | # generated using pymatgen
data_TiMn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15211829
_cell_length_b 4.15211829
_cell_length_c 4.15211829
_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_TiMn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87198200
_cell_length_b 5.87198200
_cell_length_c 5.87198200
_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
],
[
1.1986133062193343,
0.8475475968481195,
2.0760591450000008
],
[
3.595839918658003,
2.542642790544358,
6.228177434999999
],
[
2.397226612438669,
1.6950951936962384,
4.15211829
]
] | [
[
3.595839918658003,
0,
2.0760591449999994
],
[
1.1986133062193336,
3.390190387392477,
2.0760591449999994
],
[
0,
0,
4.15211829
]
] | [
22,
25,
25,
32
] | [
1,
1,
1
] | -0.340109 | 0 | 0.034274 | 225 | 225 | [
"Ti",
"Mn",
"Ge"
] |
mp-752750 | mp-752750 | Li3Ni4O4F3 | # generated using pymatgen
data_Li3Ni4O4F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.75759992
_cell_length_b 14.75759992
_cell_length_c 14.75759992
_cell_angle_alpha 168.50461484
_cell_angle_beta 168.50461484
_cell_angle_gamma 16.28443171
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Li3Ni4O4F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95588800
_cell_length_b 2.95588800
_cell_length_c 29.21767400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.20448779034877226,
0.20657010533735176,
2.0315907925777132
],
[
2.70674340437756,
2.734306381861745,
12.133956631248727
],
[
1.4556155973631655,
1.4704382435995482,
-0.29602624808678146
],
[
1.8700031568517068,
1.8890455436639546,
3.820923467980819
]... | [
[
2.941027427337149,
0,
-0.2960262481618824
],
[
-0.029796232610817305,
2.940876487199097,
-0.2960262480116807
],
[
0,
0,
14.75759992
]
] | [
3,
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -2.007247 | 2.2482 | 0.045636 | 139 | 139 | [
"F",
"Li",
"Ni",
"O"
] |
mp-1218768 | mp-1218768 | Sr2LiLaTi4O12 | # generated using pymatgen
data_Sr2LiLaTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77199082
_cell_length_b 8.77199082
_cell_length_c 8.77199082
_cell_angle_alpha 143.12009227
_cell_angle_beta 143.12009227
_cell_angle_gamma 53.14511776
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr2LiLaTi4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54934800
_cell_length_b 5.54934800
_cell_length_c 15.69078600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.161705152763736,
1.298910957469204,
3.4841009221121624
],
[
3.5174389860017996,
3.932874043192182,
1.7772543008009327
],
[
0,
0,
0
],
[
2.3395720693827675,
2.6158925003306925,
-1.755317798543452
],
[
4.3928364679843135,
1.96856897398386,
... | [
[
5.264420447493733,
0,
-1.7553177989299698
],
[
-0.5852763087281967,
5.231785000661385,
-1.7553177981569346
],
[
0,
0,
8.77199082
]
] | [
38,
38,
3,
57,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.470735 | 1.8334 | 0.058658 | 139 | 139 | [
"La",
"Li",
"O",
"Sr",
"Ti"
] |
mp-1206348 | mp-1206348 | Cs(AsIr)2 | # generated using pymatgen
data_Cs(AsIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02126899
_cell_length_b 8.02126899
_cell_length_c 8.02126899
_cell_angle_alpha 150.60866560
_cell_angle_beta 150.60866560
_cell_angle_gamma 42.04867592
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs(AsIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06974800
_cell_length_b 4.06974800
_cell_length_c 14.97455600
_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
],
[
1.2581285739149035,
1.347858022314633,
4.797178821346842
],
[
2.407715180116686,
2.5794328880638693,
1.1592237747023528
],
[
2.8847679818654055,
0.9818227275946257,
2.978201298014912
],
[
0.7810757721661835,
2.9454681827838773,
... | [
[
3.936614086715017,
0,
-1.032433196994773
],
[
-0.27077033268342765,
3.927290910378503,
-1.0324331969560312
],
[
0,
0,
8.02126899
]
] | [
55,
33,
33,
77,
77
] | [
1,
1,
1
] | -0.466071 | 0 | 0 | 139 | 139 | [
"As",
"Cs",
"Ir"
] |
mp-12027 | mp-12027 | TaTlSe3 | # generated using pymatgen
data_TaTlSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65071300
_cell_length_b 9.84224300
_cell_length_c 15.34572600
_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_TaTlSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65071300
_cell_length_b 9.84224300
_cell_length_c 15.34572600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9126782499999999,
1.5579876979279998,
6.567786579288001
],
[
2.7380347499999997,
8.284255302072,
8.777939420712
],
[
0.9126782499999996,
6.4791091979279996,
1.1050764207120005
],
[
2.73803475,
3.363133802072,
14.240649579288002
],
[
2.738034749... | [
[
3.650713,
0,
2.235416995027816e-16
],
[
-6.026635693190221e-16,
9.842243,
6.026635693190221e-16
],
[
0,
0,
15.345726
]
] | [
73,
73,
73,
73,
81,
81,
81,
81,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.91642 | 0.3226 | 0.024487 | 62 | 62 | [
"Se",
"Ta",
"Tl"
] |
mp-753826 | mp-753826 | LiCuS | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71145400
_cell_length_b 3.72209600
_cell_length_c 12.24991600
_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_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71145400
_cell_length_b 3.72209600
_cell_length_c 12.24991600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9278634999999998,
0.9829162232959999,
0.9608466612920002
],
[
2.7835905,
2.843964223296,
5.164111338708001
],
[
0.9278635,
0.878131776704,
7.085804661292
],
[
2.7835905,
2.7391797767040003,
11.289069338708002
],
[
0.9278634999999997,
2.9020... | [
[
3.711454,
0,
2.27261013064132e-16
],
[
-2.2791264762595836e-16,
3.722096,
2.2791264762595836e-16
],
[
0,
0,
12.249916
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.882987 | 1.076 | 0.026068 | 62 | 62 | [
"Li",
"Cu",
"S"
] |
mp-8704 | mp-8704 | K3SbSe4 | # generated using pymatgen
data_K3SbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18526331
_cell_length_b 8.18526331
_cell_length_c 8.18526330
_cell_angle_alpha 92.00302022
_cell_angle_beta 92.00302022
_cell_angle_gamma 92.00302963
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3SbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.77627153
_cell_length_b 11.77627153
_cell_length_c 13.67278743
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-0.1499227751846154,
4.296741142906088,
3.574212142968407
],
[
4.16473929715239,
3.7200677023505313,
-0.27475696091419977
],
[
3.722299966662171,
0.005796000529527513,
4.171798543187812
],
[
3.8129706794251437,
7.807515184386452,
-0.20692588148266577
]... | [
[
8.180261999368572,
0,
-0.28609277467047717
],
[
-0.29627471155392743,
8.174894964071841,
-0.28609277467047717
],
[
0,
0,
8.1852633
]
] | [
19,
19,
19,
19,
19,
19,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.094364 | 1.4318 | 0 | 161 | 161 | [
"K",
"Sb",
"Se"
] |
mp-2713 | mp-2713 | ErIr | # generated using pymatgen
data_ErIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39803400
_cell_length_b 3.39803400
_cell_length_c 3.39803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39803400
_cell_length_b 3.39803400
_cell_length_c 3.39803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
0,
0,
0
],
[
1.699017,
1.699017,
1.6990170000000002
]
] | [
[
3.398034,
0,
2.0806957307469387e-16
],
[
-2.0806957307469387e-16,
3.398034,
2.0806957307469387e-16
],
[
0,
0,
3.398034
]
] | [
68,
77
] | [
1,
1,
1
] | -0.921586 | 0 | 0 | 221 | 221 | [
"Er",
"Ir"
] |
mp-1025189 | mp-1025189 | Tb2Re2Si2C | # generated using pymatgen
data_Tb2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84694746
_cell_length_b 5.84694746
_cell_length_c 6.96731148
_cell_angle_alpha 54.97592633
_cell_angle_beta 54.97592633
_cell_angle_gamma 40.08926082
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98554799
_cell_length_b 4.00810600
_cell_length_c 6.96731148
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.65655405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.872119525320247,
4.521238212046142,
3.8937070347199634
],
[
2.3930643438633683,
0.8385685701007987,
5.2449631784005035
],
[
3.475068374131021,
1.722759815531235,
2.1929878528442472
],
[
1.7901154950525935,
3.637046966615707,
6.94568236027622
],
[
... | [
[
3.7777226820079624,
0,
1.3393002010660584
],
[
1.4874611871756525,
5.359806782146942,
1.8018671079461157
],
[
0,
0,
5.997502904108293
]
] | [
65,
65,
75,
75,
14,
14,
6
] | [
1,
1,
1
] | -0.600438 | 0 | 0 | 12 | 12 | [
"C",
"Re",
"Si",
"Tb"
] |
mp-1221761 | mp-1221761 | Mn3Fe3Si2 | # generated using pymatgen
data_Mn3Fe3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97152039
_cell_length_b 3.97152039
_cell_length_c 6.88181212
_cell_angle_alpha 73.22871158
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn3Fe3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97152039
_cell_length_b 3.97152039
_cell_length_c 19.46574134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.840588579977551,
2.9640824916739152,
4.583549531213785
],
[
0.6915824363031807,
0.42348341889826463,
4.587024093305071
],
[
3.4575288001570113,
2.1171800063680024,
2.290957458047612
],
[
4.148036109826452,
2.5400097394405448,
6.8815490035567475
],
... | [
[
3.802588876689064,
0,
1.1459895475380044
],
[
1.728610377133372,
3.3869731902638827,
1.1459899566253926
],
[
0,
0,
6.881811710912624
]
] | [
25,
25,
25,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.255239 | 0 | 0.054615 | 160 | 160 | [
"Fe",
"Mn",
"Si"
] |
mp-4718 | mp-4718 | NdTaO4 | # generated using pymatgen
data_NdTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75122048
_cell_length_b 6.75122048
_cell_length_c 5.17513622
_cell_angle_alpha 69.82768483
_cell_angle_beta 69.82768483
_cell_angle_gamma 115.31006682
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22401600
_cell_length_b 11.40743200
_cell_length_c 5.17513622
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.13200160
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09025148626251848,
1.8318161570449316,
3.9974502887499876
],
[
3.4503645301577985,
3.1393529367788333,
-1.1111907656906446
],
[
1.9733564395237957,
4.475772208947851,
2.3720006482171256
],
[
1.5672595768965223,
0.4953968848759141,
0.5142588748422184
... | [
[
4.857692113584686,
0,
-1.784618229530629
],
[
-1.3170760971643687,
4.9711690938237645,
-2.080342727410025
],
[
0,
0,
6.751220479999999
]
] | [
60,
60,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.673825 | 4.1919 | 0.004234 | 15 | 15 | [
"Nd",
"O",
"Ta"
] |
mp-865282 | mp-865282 | Tm2AgRu | # generated using pymatgen
data_Tm2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90265981
_cell_length_b 4.90265981
_cell_length_c 4.90265981
_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_Tm2AgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93340800
_cell_length_b 6.93340800
_cell_length_c 6.93340800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.24582794157299,
3.002253729237581,
7.353989715000001
],
[
1.4152759805243298,
1.0007512430791934,
2.451329905
],
[
2.8305519610486596,
2.0015024861583868,
4.902659809999999
],
[
0,
0,
0
]
] | [
[
4.24582794157299,
0,
2.4513299050000006
],
[
1.41527598052433,
4.003004972316775,
2.4513299050000006
],
[
0,
0,
4.90265981
]
] | [
69,
69,
47,
44
] | [
1,
1,
1
] | -0.414766 | 0 | 0 | 225 | 225 | [
"Tm",
"Ag",
"Ru"
] |
mp-942702 | mp-942702 | LiMnSO4F | # generated using pymatgen
data_LiMnSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27669554
_cell_length_b 5.67095678
_cell_length_c 7.57354937
_cell_angle_alpha 107.14321792
_cell_angle_beta 108.41858000
_cell_angle_gamma 96.33692047
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiMnSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27669554
_cell_length_b 5.67095678
_cell_length_c 7.57354937
_cell_angle_alpha 107.14321792
_cell_angle_beta 108.41858000
_cell_angle_gamma 96.33692047
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.5509003975955808,
3.2741082517024704,
4.533262699361943
],
[
3.239554223991516,
2.006075949198558,
-0.2991594357104917
],
[
5.0061515749295005,
0.0005544753431042615,
-1.6662102406703594
],
[
3.7896700913087464,
5.27909109236748,
0.4488830918600895
]... | [
[
5.006389436246711,
0,
-1.6672074359518767
],
[
-1.2163880915596543,
5.280717553373919,
-1.6715779768914156
],
[
0,
0,
7.57354937
]
] | [
3,
3,
25,
25,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.389698 | 3.9079 | 0.012402 | 2 | 2 | [
"F",
"Li",
"Mn",
"O",
"S"
] |
mp-29618 | mp-29618 | NiP3W2 | # generated using pymatgen
data_NiP3W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54227226
_cell_length_b 6.54227226
_cell_length_c 8.53993978
_cell_angle_alpha 75.45093922
_cell_angle_beta 75.45093922
_cell_angle_gamma 28.82237098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiP3W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.67283400
_cell_length_b 3.25646800
_cell_length_c 8.53993978
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.03268915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.26996989
],
[
1.628233999481941,
0,
8.53993978
],
[
1.628233999481942,
1.5419241193091622,
4.412511357982038
],
[
1.6654096169645315e-15,
4.577648042447433,
2.483951338529948
],
[
1.0095704176152966e-15,
3.910076154465729,
6.16899... | [
[
3.256467998963883,
0,
1.9940115557284528e-16
],
[
-1.6282339994819388,
6.119572161756595,
-1.6434770834880132
],
[
0,
0,
8.53993978
]
] | [
28,
28,
15,
15,
15,
15,
15,
15,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.407393 | 0 | 0.02698 | 12 | 12 | [
"Ni",
"P",
"W"
] |
mp-20225 | mp-20225 | CePb3 | # generated using pymatgen
data_CePb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88965900
_cell_length_b 4.88965900
_cell_length_c 4.88965900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CePb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88965900
_cell_length_b 4.88965900
_cell_length_c 4.88965900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.497026310818012e-16,
2.4448295,
2.4448295
],
[
2.4448295,
2.4448295,
2.994052621636024e-16
],
[
2.4448295,
0,
2.4448295
]
] | [
[
4.889659,
0,
2.994052621636024e-16
],
[
-2.994052621636024e-16,
4.889659,
2.994052621636024e-16
],
[
0,
0,
4.889659
]
] | [
58,
82,
82,
82
] | [
1,
1,
1
] | -0.354014 | 0 | 0 | 221 | 221 | [
"Ce",
"Pb"
] |
mp-1219707 | mp-1219707 | PrNdAl4 | # generated using pymatgen
data_PrNdAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71178655
_cell_length_b 5.71178655
_cell_length_c 5.71178655
_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_PrNdAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07768600
_cell_length_b 8.07768600
_cell_length_c 8.07768600
_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
],
[
4.946552253294275,
3.4977406417979786,
8.567679824999999
],
[
3.297704799897685,
4.079671411509382,
5.711786549999999
],
[
2.473762537618711,
1.7492107676547917,
4.284676689229575
],
[
2.473762537618711,
1.7492107676547917,
7... | [
[
4.946552253294276,
0,
2.8558932750000006
],
[
1.6488507510980908,
4.663654189063972,
2.855893275
],
[
0,
0,
5.711786549999999
]
] | [
59,
60,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.495786 | 0 | 0.000473 | 216 | 216 | [
"Al",
"Nd",
"Pr"
] |
mp-3747 | mp-3747 | Ti3AlC2 | # generated using pymatgen
data_Ti3AlC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08137473
_cell_length_b 3.08137473
_cell_length_c 18.67882300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001557
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti3AlC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08137473
_cell_length_b 3.08137473
_cell_length_c 18.67882300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.841080871297607e-16,
1.779032669399043,
11.707027030542001
],
[
1.5406870024139006,
0.8895163346995212,
2.3676155305420012
],
[
1.5406870024139006,
0.8895163346995212,
6.971795969458
],
[
-4.841080871297607e-16,
1.779032669399043,
16.311207469458
],... | [
[
3.081374004827802,
0,
8.728822141276623e-16
],
[
-1.5406870024139017,
2.668549004098564,
1.8867978500340197e-16
],
[
0,
0,
18.678823
]
] | [
22,
22,
22,
22,
22,
22,
13,
13,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.762641 | 0 | 0 | 194 | 194 | [
"Ti",
"Al",
"C"
] |
mp-1080126 | mp-1080126 | LuCuSb2 | # generated using pymatgen
data_LuCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26136600
_cell_length_b 4.26136600
_cell_length_c 9.73237300
_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_LuCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26136600
_cell_length_b 4.26136600
_cell_length_c 9.73237300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3046670579738398e-16,
2.130683,
7.3219853762090015
],
[
2.130683,
0,
2.4103876237910002
],
[
2.130683,
2.130683,
4.8661865
],
[
0,
0,
4.8661865
],
[
2.130683,
2.130683,
2.6093341159476797e-16
],
[
0,
0,
0
],
[
-... | [
[
4.261366,
0,
2.6093341159476797e-16
],
[
-2.6093341159476797e-16,
4.261366,
2.6093341159476797e-16
],
[
0,
0,
9.732373
]
] | [
71,
71,
29,
29,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.605693 | 0 | 0 | 129 | 129 | [
"Cu",
"Lu",
"Sb"
] |
mp-20673 | mp-20673 | Mg(FeGe)6 | # generated using pymatgen
data_Mg(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06252093
_cell_length_b 5.06252093
_cell_length_c 8.05505500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001214
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06252093
_cell_length_b 5.06252093
_cell_length_c 8.05505500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.2656300002618632,
2.1921360003679453,
6.046502870585001
],
[
0,
4.384272000735891,
6.046502870585001
],
[
3.7968900007855884,
2.1921360003679453,
6.046502870585002
],
[
1.2656300002618632,
2.1921360003679453,
2.008552129415... | [
[
5.062520001047451,
0,
1.4340951993027612e-15
],
[
-2.5312600005237256,
4.384272000735891,
3.099900026270491e-16
],
[
0,
0,
8.055055
]
] | [
12,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.147284 | 0 | 0 | 191 | 191 | [
"Fe",
"Ge",
"Mg"
] |
mp-1239146 | mp-1239146 | HfCrCuS4 | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17790089
_cell_length_b 7.17790089
_cell_length_c 7.17790089
_cell_angle_alpha 119.72411412
_cell_angle_beta 119.65000207
_cell_angle_gamma 90.54290319
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20781200
_cell_length_b 7.21584000
_cell_length_c 10.10287800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5631920042837106,
2.947721489808788,
2.6713496637077436
],
[
-0.5369948997814274,
2.9241927529667233,
0.8334055810262967
],
[
4.693323054699707,
2.591359150871356e-17,
2.7247782609133204
],
[
-0.4872791994195904,
2.9359541854335696,
4.470260361764149
... | [
[
6.2334536038778205,
0,
-3.5589770119068036
],
[
-4.127750904360775,
5.87190837086714,
-0.06801281020514562
],
[
0,
0,
7.17790089
]
] | [
72,
72,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.288106 | 0.2751 | 0.000146 | 46 | 46 | [
"Cr",
"Cu",
"Hf",
"S"
] |
mp-1217260 | mp-1217260 | Ti5(FeSb)4 | # generated using pymatgen
data_Ti5(FeSb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27090375
_cell_length_b 4.27090375
_cell_length_c 13.89867370
_cell_angle_alpha 90.00000000
_cell_angle_beta 81.16182488
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ti5(FeSb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27090375
_cell_length_b 4.27090375
_cell_length_c 41.03457512
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.5324042500737365,
2.0723086703150724,
5.079541083943379
],
[
1.9299152947247584,
1.1321977653458832,
1.486888760312765
],
[
0.4235243122548633,
0.2484633813801637,
11.174865293450756
],
[
5.120421543417218,
3.003932153408152,
8.7652644128265
],
[
... | [
[
4.220192023159567,
0,
0.6561997633529283
],
[
2.0590795972719276,
3.683776855950711,
0.6561997633529282
],
[
0,
0,
13.8986737
]
] | [
22,
22,
22,
22,
22,
26,
26,
26,
26,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.435872 | 0 | 0.013127 | 160 | 160 | [
"Fe",
"Sb",
"Ti"
] |
mp-1094442 | mp-1094442 | YMg5 | # generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70508342
_cell_length_b 5.70508342
_cell_length_c 5.20691400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999322
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70508342
_cell_length_b 5.70508342
_cell_length_c 5.20691400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.603457,
0,
1.5941576408838855e-16
],
[
1.891599126601112e-15,
4.940747509980111,
0.8053004654950503
],
[
5.206914000000001,
1.7729625402188136,
1.0236201201244075
],
[
5.206914000000001,
3.167784969761298,
3.8761616650704407
],
[
2.603457000000... | [
[
5.206914,
0,
3.188315281767771e-16
],
[
1.891599126601112e-15,
4.9407475099801115,
-2.852542294655051
],
[
0,
0,
5.70508342
]
] | [
39,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.013313 | 0 | 0.055327 | 189 | 189 | [
"Mg",
"Y"
] |
mp-1103487 | mp-1103487 | CeGaPt | # generated using pymatgen
data_CeGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42920100
_cell_length_b 7.08650000
_cell_length_c 7.88168000
_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_CeGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42920100
_cell_length_b 7.08650000
_cell_length_c 7.88168000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1073002499999995,
6.972818367,
2.3630143624800004
],
[
1.1073002499999998,
3.429568367,
1.5778256375200004
],
[
3.32190075,
0.113681633,
5.51866563752
],
[
3.3219007499999997,
3.656931633,
6.303854362480001
],
[
1.1073002499999998,
2.327964... | [
[
4.429201,
0,
2.712103413715128e-16
],
[
-4.339229771078859e-16,
7.0865,
4.339229771078859e-16
],
[
0,
0,
7.88168
]
] | [
58,
58,
58,
58,
31,
31,
31,
31,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.011064 | 0 | 0 | 62 | 62 | [
"Ce",
"Ga",
"Pt"
] |
mp-1184342 | mp-1184342 | Eu3Mg | # generated using pymatgen
data_Eu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02090844
_cell_length_b 7.02090844
_cell_length_c 7.02090844
_cell_angle_alpha 145.54583723
_cell_angle_beta 130.10821093
_cell_angle_gamma 62.04277218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15861800
_cell_length_b 5.92230800
_cell_length_c 12.03348601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9292306147823517,
1.0437599154596329,
2.996843957567137
],
[
1.2804609256856916,
4.840754762629884,
4.129590141966894
],
[
2.385764921930104,
3.464201060552947,
0.6733765699298164
],
[
3.6566085730860363,
2.1642223426519953,
4.77195022612843
]
] | [
[
3.972056104366776,
0,
-1.231614387472882
],
[
-0.7744939939865204,
5.313648197625788,
-2.4978058321331913
],
[
0,
0,
7.02090844
]
] | [
63,
63,
63,
12
] | [
1,
1,
1
] | -0.003246 | 0 | 0.035424 | 44 | 44 | [
"Eu",
"Mg"
] |
mp-1078209 | mp-1078209 | LiLa2FeO6 | # generated using pymatgen
data_LiLa2FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43626149
_cell_length_b 7.75802389
_cell_length_c 5.53919967
_cell_angle_alpha 89.98263447
_cell_angle_beta 89.98942869
_cell_angle_gamma 91.58201302
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiLa2FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53959808
_cell_length_b 5.53959808
_cell_length_c 13.18109590
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.434189357162515,
7.442472718646341e-20,
3.728928574306666
],
[
2.717629059703753,
2.7695996562378467,
-0.07420225932445278
],
[
2.723048769577002,
5.539160538080506,
1.8685140442120138
],
[
0.005419710942010671,
2.7695664210419726,
5.821728250215319
... | [
[
5.434189357162515,
0,
-0.1500833706933344
],
[
0.001068762244991471,
5.539199312475693,
0.0016788520444288631
],
[
0,
0,
7.7580238900000005
]
] | [
3,
3,
57,
57,
57,
57,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.761926 | 0.8281 | 0 | 148 | 148 | [
"Fe",
"La",
"Li",
"O"
] |
mp-865749 | mp-865749 | YbErRh2 | # generated using pymatgen
data_YbErRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75874944
_cell_length_b 4.75874944
_cell_length_c 4.75874944
_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_YbErRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72988800
_cell_length_b 6.72988800
_cell_length_c 6.72988800
_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
],
[
2.7474652701899824,
1.9427513236258647,
4.75874944
],
[
4.121197905284973,
2.914126985438798,
7.138124159999999
],
[
1.3737326350949908,
0.9713756618129323,
2.37937472
]
] | [
[
4.121197905284972,
0,
2.3793747199999995
],
[
1.3737326350949917,
3.885502647251731,
2.3793747199999995
],
[
0,
0,
4.75874944
]
] | [
70,
68,
45,
45
] | [
1,
1,
1
] | -0.806754 | 0 | 0 | 225 | 225 | [
"Er",
"Rh",
"Yb"
] |
mp-9989 | mp-9989 | Nb2AsC | # generated using pymatgen
data_Nb2AsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34290505
_cell_length_b 3.34290505
_cell_length_c 12.06705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002080
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb2AsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34290505
_cell_length_b 3.34290505
_cell_length_c 12.06705400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6714519995088548,
0.9650136663772264,
7.171522594524001
],
[
-3.0928074906841447e-16,
1.9300273327544535,
1.1379955945240006
],
[
-3.0928074906841447e-16,
1.9300273327544535,
4.895531405476
],
[
1.6714519995088548,
0.9650136663772264,
10.929058405476
... | [
[
3.342903999017709,
0,
9.469676318768907e-16
],
[
-1.6714519995088553,
2.8950409991316794,
2.0469389846680115e-16
],
[
0,
0,
12.067054
]
] | [
41,
41,
41,
41,
33,
33,
6,
6
] | [
1,
1,
1
] | -0.619332 | 0 | 0 | 194 | 194 | [
"Nb",
"As",
"C"
] |
mp-1184704 | mp-1184704 | HfCu3 | # generated using pymatgen
data_HfCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54103241
_cell_length_b 4.54103241
_cell_length_c 4.54103241
_cell_angle_alpha 127.72102610
_cell_angle_beta 127.72102610
_cell_angle_gamma 77.07739245
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00117600
_cell_length_b 4.00117600
_cell_length_c 7.10387800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0,
0,
0
],
[
2.47769698969202,
0.8715566973992046,
0.5077662472701091
],
[
0.24918618959930117,
2.6146700921976134,
0.5077662468756653
],
[
1.3634415896456604,
1.7431133947984088,
-1.762749957927113
]
] | [
[
3.591952389738379,
0,
-1.762749957532669
],
[
-0.865069210447058,
3.4862267895968175,
-1.762749958321557
],
[
0,
0,
4.54103241
]
] | [
72,
29,
29,
29
] | [
1,
1,
1
] | -0.089767 | 0 | 0.072495 | 139 | 139 | [
"Cu",
"Hf"
] |
mp-1105248 | mp-1105248 | Sm3Bi4Au3 | # generated using pymatgen
data_Sm3Bi4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89475813
_cell_length_b 8.89475813
_cell_length_c 8.89475813
_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_Sm3Bi4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27078200
_cell_length_b 10.27078200
_cell_length_c 10.27078200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.813672441286946,
0.9078174501403554,
3.7061492197652584
],
[
3.6689005453083565,
2.723452350421066,
-0.7412298447417841
],
[
0,
1.815634900280711,
2.2236895325
],
[
-6.447032691438847e-16,
5.446904700842133,
-2.2236895324999995
],
[
3.668900545... | [
[
8.386058389276242,
0,
-2.9649193779812197
],
[
-4.193029194638121,
7.262539601122844,
-2.9649193760093904
],
[
0,
0,
8.89475813
]
] | [
62,
62,
62,
62,
62,
62,
83,
83,
83,
83,
83,
83,
83,
83,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.70368 | 0.4495 | 0 | 220 | 220 | [
"Au",
"Bi",
"Sm"
] |
mp-11701 | mp-11701 | YbCuSb | # generated using pymatgen
data_YbCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50664967
_cell_length_b 4.50664967
_cell_length_c 7.45498700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999509
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50664967
_cell_length_b 4.50664967
_cell_length_c 7.45498700
_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,
1.9770029125039998
],
[
0,
0,
5.704496412504
],
[
7.49523591423057e-16,
2.6019153357511113,
3.3373665753029997
],
[
2.2533250022296536,
1.3009576678755554,
7.064860075303001
],
[
2.2533250022296536,
1.3009576678755554,
3.99690927519... | [
[
4.506650004459306,
0,
1.276630044917482e-15
],
[
-2.2533250022296523,
3.9028730036266674,
2.7595270466219875e-16
],
[
0,
0,
7.454987
]
] | [
70,
70,
29,
29,
51,
51
] | [
1,
1,
1
] | -0.784873 | 0 | 0 | 186 | 186 | [
"Cu",
"Sb",
"Yb"
] |
mp-998193 | mp-998193 | RbSnF3 | # generated using pymatgen
data_RbSnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60990800
_cell_length_b 4.63933808
_cell_length_c 5.30034890
_cell_angle_alpha 96.68175125
_cell_angle_beta 94.43941503
_cell_angle_gamma 89.56276906
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60990800
_cell_length_b 4.63933808
_cell_length_c 5.30034890
_cell_angle_alpha 96.68175125
_cell_angle_beta 94.43941503
_cell_angle_gamma 89.56276906
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.481407934402695,
4.451870392522075,
5.74792982500859
],
[
2.32883817996529,
2.371650659471311,
3.059003180526376
],
[
0.10954568802358958,
2.317656199721505,
3.2953457393319217
],
[
2.2400564401156515,
2.242106348035396,
5.148669350705953
],
[
... | [
[
4.596077075575911,
0,
0.35682948845292745
],
[
-0.006399943985513001,
4.607822132599919,
0.5398074245297134
],
[
0,
0,
5.3003489
]
] | [
37,
50,
9,
9,
9
] | [
1,
1,
1
] | -2.743791 | 3.4835 | 0.042197 | 1 | 1 | [
"F",
"Rb",
"Sn"
] |
mp-1207149 | mp-1207149 | Nd2CdAu2 | # generated using pymatgen
data_Nd2CdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85348200
_cell_length_b 8.17744600
_cell_length_c 8.17744600
_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_Nd2CdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17744600
_cell_length_b 8.17744600
_cell_length_c 3.85348200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.926741,
1.420348773186,
5.509071773186
],
[
1.9267409999999996,
6.7570972268139995,
2.6683742268140005
],
[
1.9267409999999998,
2.668374226814,
1.4203487731860003
],
[
1.9267409999999996,
5.509071773186,
6.757097226814
],
[
0,
0,
0
],... | [
[
3.853482,
0,
2.3595771984359704e-16
],
[
-5.007241534550163e-16,
8.177446,
5.007241534550163e-16
],
[
0,
0,
8.177446
]
] | [
60,
60,
60,
60,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.708844 | 0 | 0.001941 | 127 | 127 | [
"Au",
"Cd",
"Nd"
] |
mp-1224108 | mp-1224108 | HgPb4 | # generated using pymatgen
data_HgPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.61690391
_cell_length_b 14.61690391
_cell_length_c 14.61690303
_cell_angle_alpha 13.83556246
_cell_angle_beta 13.83556246
_cell_angle_gamma 13.83556313
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HgPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52106386
_cell_length_b 3.52106386
_cell_length_c 43.42454572
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.147913689694401,
1.8352852361008705,
3.2883632363168953
],
[
1.0490871708015652,
0.6116350020199758,
5.9702138605349075
],
[
4.168331146840523,
2.4302053255210083,
9.494875956904378
],
[
2.0695046279476874,
1.206555091440114,
... | [
[
3.4954305231946283,
0,
0.4240933937196412
],
[
1.7219877944474602,
3.0418403275409847,
0.4240933937196412
],
[
0,
0,
14.61690303
]
] | [
80,
82,
82,
82,
82
] | [
1,
1,
1
] | 0.032107 | 0 | 0.032107 | 166 | 166 | [
"Hg",
"Pb"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.