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-30294 | mp-30294 | Sr2SnS4 | # generated using pymatgen
data_Sr2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41002829
_cell_length_b 6.41002829
_cell_length_c 10.11599900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.33263040
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32276800
_cell_length_b 10.52287601
_cell_length_c 10.11599900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.308603911227011,
4.7544901997555025,
5.057999500000001
],
[
3.308603911227011,
4.7544901997555025,
6.209476216872641e-16
],
[
3.0238507977516296,
0.8651816887352265,
2.528999749999999
],
[
-0.23942336576652548,
3.1360627311185802,
7.586999250000001
]... | [
[
6.41002829,
0,
3.9250103138962407e-16
],
[
-2.227290802133779,
6.010627118806371,
3.9250103138962407e-16
],
[
0,
0,
10.115999
]
] | [
38,
38,
38,
38,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.680194 | 2.8168 | 0 | 40 | 40 | [
"S",
"Sn",
"Sr"
] |
mp-1113638 | mp-1113638 | Rb2ScAuCl6 | # generated using pymatgen
data_Rb2ScAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43235412
_cell_length_b 7.43235412
_cell_length_c 7.43235412
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2ScAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51093600
_cell_length_b 10.51093600
_cell_length_c 10.51093600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1455358259473107,
1.5171229318060264,
3.7161770599999975
],
[
6.436607477841938,
4.551368795418074,
11.148531179999999
],
[
0,
0,
0
],
[
4.291071651894625,
3.03424586361205,
7.432354119999999
],
[
3.168810518488018,
4.621362778999877,
5... | [
[
6.436607477841937,
0,
3.7161770599999993
],
[
2.145535825947314,
6.068491727224098,
3.716177059999999
],
[
0,
0,
7.43235412
]
] | [
37,
37,
21,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.984315 | 2.0871 | 0.071545 | 225 | 225 | [
"Au",
"Cl",
"Rb",
"Sc"
] |
mp-1188107 | mp-1188107 | Tm2SnAu2 | # generated using pymatgen
data_Tm2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84886300
_cell_length_b 7.84886300
_cell_length_c 7.47543200
_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_Tm2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84886300
_cell_length_b 7.84886300
_cell_length_c 7.47543200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7377159999999994,
5.321458474233,
2.5274045257670004
],
[
3.737716,
2.527404525767,
5.321458474233
],
[
-8.554323061584773e-17,
1.397026974233,
1.3970269742330002
],
[
-3.9506101687895665e-16,
6.451836025766999,
6.451836025767
],
[
3.7377159999... | [
[
7.475432,
0,
4.577381935521848e-16
],
[
-4.806042474948045e-16,
7.848863,
4.806042474948045e-16
],
[
0,
0,
7.848863
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
50,
50,
50,
50,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.834884 | 0 | 0.028166 | 136 | 136 | [
"Au",
"Sn",
"Tm"
] |
mp-1020026 | mp-1020026 | LiBeBO3 | # generated using pymatgen
data_LiBeBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63760200
_cell_length_b 4.70672151
_cell_length_c 6.00684568
_cell_angle_alpha 68.02752930
_cell_angle_beta 72.60413714
_cell_angle_gamma 61.15161009
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBeBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63760200
_cell_length_b 4.70672151
_cell_length_c 6.00684568
_cell_angle_alpha 68.02752930
_cell_angle_beta 72.60413714
_cell_angle_gamma 61.15161009
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5334068371936485,
0.5262456580495619,
5.241089371952651
],
[
2.720144296653683,
3.4373429391453003,
3.9133408461388006
],
[
2.9022913030571678,
2.8775692851520676,
6.853084765214911
],
[
3.3512598307901644,
1.0860193120427952,
2.30134545287654
],
[... | [
[
4.425486983066264,
0,
1.3865126299875716
],
[
1.8280641507810678,
3.9635885971948626,
1.7610719081038797
],
[
0,
0,
6.00684568
]
] | [
3,
3,
4,
4,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.858327 | 6.0872 | 0.001286 | 2 | 2 | [
"B",
"Be",
"Li",
"O"
] |
mp-568012 | mp-568012 | Tb2Zn17 | # generated using pymatgen
data_Tb2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80270733
_cell_length_b 6.80270733
_cell_length_c 6.80270813
_cell_angle_alpha 82.55451050
_cell_angle_beta 82.55451050
_cell_angle_gamma 82.55450911
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97553832
_cell_length_b 8.97553832
_cell_length_c 13.22159618
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.001317081891418,
4.457002978615082,
5.697440012783465
],
[
2.5178435826445056,
2.2438162115667013,
2.8682969983306337
],
[
4.498176213334476,
1.082818877037425,
5.1242681345202215
],
[
5.516911163502692,
6.700819190181784,
3.5206404887262073
],
[
... | [
[
6.745350940368122,
0,
0.8815144405570495
],
[
0.7738097241678016,
6.700819190181784,
0.8815144405570495
],
[
0,
0,
6.80270813
]
] | [
65,
65,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.250155 | 0 | 0 | 166 | 166 | [
"Tb",
"Zn"
] |
mp-1187930 | mp-1187930 | Yb2ZnHg | # generated using pymatgen
data_Yb2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20031924
_cell_length_b 5.20031924
_cell_length_c 5.20031924
_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_Yb2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35436200
_cell_length_b 7.35436200
_cell_length_c 7.35436200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.503608569628985,
3.1845321593945024,
7.800478859999998
],
[
1.5012028565429947,
1.0615107197981672,
2.600159619999999
],
[
0,
0,
0
],
[
3.0024057130859894,
2.1230214395963345,
5.200319239999998
]
] | [
[
4.503608569628986,
0,
2.6001596199999994
],
[
1.501202856542994,
4.246042879192671,
2.600159619999999
],
[
0,
0,
5.200319239999999
]
] | [
70,
70,
30,
80
] | [
1,
1,
1
] | -0.478494 | 0 | 0.003656 | 225 | 225 | [
"Hg",
"Yb",
"Zn"
] |
mp-1021323 | mp-1021323 | LiC12 | # generated using pymatgen
data_LiC12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29791562
_cell_length_b 4.29791562
_cell_length_c 7.76502900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999414
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiC12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29791562
_cell_length_b 4.29791562
_cell_length_c 7.76502900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-0.71631933344717,
3.7221040003482204,
1.8928733543010017
],
[
1.4326386668943356,
2.4814026668988136,
1.8928733543010012
],
[
-0.7163193334471688,
1.240701333449407,
1.8928733543010003
],
[
0.7163193334471667,
3.7221040003482204... | [
[
4.29791600068301,
0,
1.2175005140346617e-15
],
[
-2.1489580003415063,
3.7221040003482204,
2.6317143035192065e-16
],
[
0,
0,
7.765029
]
] | [
3,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.006298 | 0 | 0 | 191 | 191 | [
"Li",
"C"
] |
mp-1218977 | mp-1218977 | Sn2(PdPt)3 | # generated using pymatgen
data_Sn2(PdPt)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04012300
_cell_length_b 4.06545000
_cell_length_c 8.08569600
_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_Sn2(PdPt)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04012300
_cell_length_b 4.06545000
_cell_length_c 8.08569600
_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,
2.032695460224
],
[
0,
0,
6.053000539776
],
[
2.0200615,
2.032725,
2.0214563427840004
],
[
2.0200615,
2.032725,
6.0642396572160004
],
[
-1.2446850823984018e-16,
2.032725,
4.042848
],
[
-1.2446850823984018e-16,
2.032725,
... | [
[
4.040123,
0,
2.473861850055801e-16
],
[
-2.4893701647968036e-16,
4.06545,
2.4893701647968036e-16
],
[
0,
0,
8.085696
]
] | [
50,
50,
46,
46,
46,
78,
78,
78
] | [
1,
1,
1
] | -0.461237 | 0 | 0 | 47 | 47 | [
"Pd",
"Pt",
"Sn"
] |
mp-1205353 | mp-1205353 | KMnF3 | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00904210
_cell_length_b 6.00904210
_cell_length_c 6.00904210
_cell_angle_alpha 120.05422893
_cell_angle_beta 119.64688248
_cell_angle_gamma 90.25940097
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00411600
_cell_length_b 6.04108600
_cell_length_c 8.47880999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
4.34418097438237,
1.2454645629954313,
4.485511985276407
],
[
2.6082514750962047,
3.6745393991739004,
7.495518794434315
],
[
2.6005685406706713,
9.773732471203472e-17,
7.508840582545433
],
[
6.076784765409959,
2.460001981084666,
7.490313872365339
],
[... | [
[
5.201137081341343,
0,
2.999596965019953
],
[
1.751295368137233,
4.920003962169332,
2.972391714655314
],
[
0,
0,
6.009042100035456
]
] | [
19,
19,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.021075 | 2.4091 | 0.000273 | 74 | 74 | [
"F",
"K",
"Mn"
] |
mp-976106 | mp-976106 | Hf3Tl | # generated using pymatgen
data_Hf3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63599881
_cell_length_b 5.63599881
_cell_length_c 5.63599881
_cell_angle_alpha 134.70156016
_cell_angle_beta 134.70156016
_cell_angle_gamma 65.99426292
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34071400
_cell_length_b 4.34071400
_cell_length_c 9.45379999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.8300958262652567,
0.9861922527356416,
1.1464413866497565
],
[
0.4783734006300298,
2.9585767582069247,
1.1464413864800675
],
[
1.6542346134476436,
1.972384505471283,
-1.671558018435088
],
[
0,
0,
0
]
] | [
[
4.005957039082871,
0,
-1.6715580182653993
],
[
-0.6974878121875838,
3.9447690109425664,
-1.671558018604777
],
[
0,
0,
5.63599881
]
] | [
72,
72,
72,
81
] | [
1,
1,
1
] | 0.012986 | 0 | 0.012986 | 139 | 139 | [
"Hf",
"Tl"
] |
mp-15820 | mp-15820 | LiHoGe | # generated using pymatgen
data_LiHoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04067936
_cell_length_b 7.04067936
_cell_length_c 4.24362500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999398
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiHoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04067936
_cell_length_b 7.04067936
_cell_length_c 4.24362500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1218125000000017,
4.674425067264832,
2.698779916043685
],
[
2.1218125000000003,
1.4229824882738369,
-0.8215594223310875
],
[
2.121812500000002,
6.097407555538669,
-1.8772217750074025
],
[
2.3344343711736033e-15,
6.097407555538669,
0.537625635282198
]... | [
[
4.243625,
0,
2.5984708865158433e-16
],
[
2.3344343711736033e-15,
6.097407555538669,
-3.520340320647403
],
[
0,
0,
7.04067936
]
] | [
3,
3,
3,
67,
67,
67,
32,
32,
32
] | [
1,
1,
1
] | -0.713066 | 0 | 0 | 189 | 189 | [
"Li",
"Ho",
"Ge"
] |
mp-756285 | mp-756285 | V2OF5 | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28089552
_cell_length_b 5.28089552
_cell_length_c 9.54943238
_cell_angle_alpha 73.39926229
_cell_angle_beta 73.39926229
_cell_angle_gamma 59.83643160
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15430800
_cell_length_b 5.26783400
_cell_length_c 9.54943238
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.24616451
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5815340070448975,
1.626037716662134,
9.833753469059065
],
[
2.843934514206668,
0.5752893666435164,
6.885866702695441
],
[
3.3457226848955175,
3.945399999312907,
5.146825593545191
],
[
6.38665951854755,
2.8946516492942904,
3.5777521221768813
],
[
... | [
[
5.061349343772223,
0,
1.4604170166337582
],
[
2.3319726495191535,
4.520689365956423,
1.4188476703223627
],
[
0,
0,
9.500736682095269
]
] | [
23,
23,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.044412 | 1.593 | 0.002159 | 5 | 5 | [
"F",
"O",
"V"
] |
mp-980053 | mp-980053 | YbPrAu2 | # generated using pymatgen
data_YbPrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18963344
_cell_length_b 5.18963344
_cell_length_c 5.18963344
_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_YbPrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33924999
_cell_length_b 7.33924999
_cell_length_c 7.33924999
_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
],
[
2.9962362635794837,
2.1186589800140974,
5.189633440000001
],
[
1.4981181317897418,
1.0593294900070487,
2.5948167200000003
],
[
4.494354395369225,
3.177988470021145,
7.7844501600000005
]
] | [
[
4.494354395369225,
0,
2.5948167200000003
],
[
1.4981181317897418,
4.237317960028193,
2.5948167200000003
],
[
0,
0,
5.18963344
]
] | [
70,
59,
79,
79
] | [
1,
1,
1
] | -0.87882 | 0 | 0 | 225 | 225 | [
"Yb",
"Pr",
"Au"
] |
mp-934 | mp-934 | LiTl | # generated using pymatgen
data_LiTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47695400
_cell_length_b 3.47695400
_cell_length_c 3.47695400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47695400
_cell_length_b 3.47695400
_cell_length_c 3.47695400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
0,
0,
0
],
[
1.738477,
1.738477,
1.7384770000000003
]
] | [
[
3.476954,
0,
2.1290202934412933e-16
],
[
-2.1290202934412933e-16,
3.476954,
2.1290202934412933e-16
],
[
0,
0,
3.476954
]
] | [
3,
81
] | [
1,
1,
1
] | -0.22959 | 0 | 0 | 221 | 221 | [
"Li",
"Tl"
] |
mp-568195 | mp-568195 | U6Mn | # generated using pymatgen
data_U6Mn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63661585
_cell_length_b 7.63661585
_cell_length_c 7.63661585
_cell_angle_alpha 96.91852619
_cell_angle_beta 96.91852619
_cell_angle_gamma 139.38354105
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_U6Mn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12848000
_cell_length_b 10.12848000
_cell_length_c 5.30088600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2428470159913814,
2.2470729099799125,
4.278253945497941
],
[
6.214220167096481,
4.914843979993769,
6.118032508619944
],
[
3.265583946593854,
3.580958444986842,
6.44910651218003
],
[
4.191483236494009,
3.5809584449868397,
3.9471799419378533
],
[
... | [
[
4.97137812302093,
0,
1.8397804031013982
],
[
2.485689060066932,
7.16191688997368,
0.9198902010164858
],
[
0,
0,
7.63661585
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
25,
25
] | [
1,
1,
1
] | 0.026662 | 0 | 0.036533 | 140 | 140 | [
"Mn",
"U"
] |
mp-752434 | mp-752434 | Gd3YO6 | # generated using pymatgen
data_Gd3YO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82312088
_cell_length_b 6.82312088
_cell_length_c 6.82312093
_cell_angle_alpha 91.70978567
_cell_angle_beta 91.70978567
_cell_angle_gamma 91.70978965
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd3YO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79224585
_cell_length_b 9.79224585
_cell_length_c 11.45995530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3756451020146962,
1.716866320312128,
3.7330104884862623
],
[
1.6009531540926856,
3.7935877013849963,
0.2640962931178558
],
[
2.82812823428516,
6.38858789839638,
4.8235977303196655
],
[
3.782205555851156,
0.4282690369640178,
1.5923608214009513
],
[
... | [
[
6.820083081790164,
0,
-0.2035811891396914
],
[
-0.20974929165384884,
6.816856935360397,
-0.2035811891396914
],
[
0,
0,
6.82312093
]
] | [
64,
64,
64,
64,
64,
64,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.897656 | 3.0968 | 0.021613 | 148 | 148 | [
"Gd",
"O",
"Y"
] |
mp-11597 | mp-11597 | NdBPt3 | # generated using pymatgen
data_NdBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05018900
_cell_length_b 4.05018900
_cell_length_c 5.10014100
_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_NdBPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05018900
_cell_length_b 4.05018900
_cell_length_c 5.10014100
_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,
5.019278264445
],
[
2.0250945,
2.0250945,
3.495626441118
],
[
-1.2400127486979546e-16,
2.0250945,
2.552151357528
],
[
2.0250945,
2.0250945,
0.49747285328100027
],
[
2.0250945,
0,
2.552151357528
]
] | [
[
4.050189,
0,
2.480025497395909e-16
],
[
-2.480025497395909e-16,
4.050189,
2.480025497395909e-16
],
[
0,
0,
5.100141
]
] | [
60,
5,
78,
78,
78
] | [
1,
1,
1
] | -0.867252 | 0 | 0 | 99 | 99 | [
"Nd",
"B",
"Pt"
] |
mp-1207589 | mp-1207589 | Yb3Sb4Au3 | # generated using pymatgen
data_Yb3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71379519
_cell_length_b 8.71379519
_cell_length_c 8.71379519
_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_Yb3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06182400
_cell_length_b 10.06182400
_cell_length_c 10.06182400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.594257140783695,
4.446739987088943,
3.6307479952699175
],
[
-1.5403959174787276,
6.22543598192452,
2.178448797741464
],
[
6.675048975741149,
0.8893479974177884,
3.6307479947869896
],
[
3.594257140783695,
2.6680439922533656,
-0.7261495997300829
],
[... | [
[
8.215444893219875,
0,
-2.9045983979544756
],
[
-4.107722446609938,
7.11478397934231,
-2.9045983960227626
],
[
0,
0,
8.71379519
]
] | [
70,
70,
70,
70,
70,
70,
51,
51,
51,
51,
51,
51,
51,
51,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.781008 | 0 | 0.061653 | 220 | 220 | [
"Au",
"Sb",
"Yb"
] |
mp-1216602 | mp-1216602 | Tl2Pd9Pb | # generated using pymatgen
data_Tl2Pd9Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29375919
_cell_length_b 12.29375919
_cell_length_c 12.29375919
_cell_angle_alpha 160.55410562
_cell_angle_beta 160.55410562
_cell_angle_gamma 27.63596585
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Tl2Pd9Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15244200
_cell_length_b 4.15244200
_cell_length_c 23.87594000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.6596440562913343,
0.6793035314669336,
3.8497922482176934
],
[
0.0038892092667089212,
0.004005119979922119,
0.022698071094359562
],
[
3.699522461694973,
1.7023928161440571,
9.29726821090727
],
[
1.593043810857183,
3.7479086383719005,
9.297268210826232
... | [
[
4.092795947420487,
0,
-0.7012816136372652
],
[
-0.12016135425509232,
4.091031644455689,
-0.7012816137993365
],
[
0,
0,
12.293759189999998
]
] | [
81,
81,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82
] | [
1,
1,
1
] | -0.238665 | 0 | 0.008783 | 107 | 107 | [
"Pb",
"Pd",
"Tl"
] |
mp-1222355 | mp-1222355 | LiNdO2 | # generated using pymatgen
data_LiNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80147829
_cell_length_b 5.81288630
_cell_length_c 6.12945700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.60418811
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80147829
_cell_length_b 6.12945700
_cell_length_c 5.81288630
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.60418811
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.315298235420496,
1.896133557458276,
2.2038156170650005
],
[
3.11846267606383,
3.7766669136210838,
5.268544117065001
],
[
0.21772353106382955,
3.7766669136210838,
3.9256413829350003
],
[
1.4145590904204959,
1.896133557458276,
0.8609128829350002
],
[... | [
[
5.80147829,
0,
3.55238090908568e-16
],
[
-1.2684565235156748,
5.67280047107936,
3.5593663005512504e-16
],
[
0,
0,
6.129457
]
] | [
3,
3,
3,
3,
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.128231 | 3.655 | 0.008336 | 14 | 14 | [
"Li",
"Nd",
"O"
] |
mp-22564 | mp-22564 | PrMnO3 | # generated using pymatgen
data_PrMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52176200
_cell_length_b 5.90961200
_cell_length_c 7.71697500
_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_PrMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52176200
_cell_length_b 5.90961200
_cell_length_c 7.71697500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08137972835599966,
5.505914585056,
5.78773125
],
[
2.842260728356,
3.3585034149440003,
1.9292437500000004
],
[
2.679501271644,
2.5511085850560002,
5.78773125
],
[
5.440382271643999,
0.40369741494399997,
1.9292437500000004
],
[
2.760881,
0,
... | [
[
5.521762,
0,
3.3811040794767433e-16
],
[
-3.6185937100013944e-16,
5.909612,
3.6185937100013944e-16
],
[
0,
0,
7.716975
]
] | [
59,
59,
59,
59,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.94653 | 1.402 | 0 | 62 | 62 | [
"Mn",
"O",
"Pr"
] |
mp-1218849 | mp-1218849 | Sr2GdCu2IrO8 | # generated using pymatgen
data_Sr2GdCu2IrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87656802
_cell_length_b 3.87656802
_cell_length_c 11.86502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13968887
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2GdCu2IrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47560800
_cell_length_b 5.48897400
_cell_length_c 11.86502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9170303103451862,
1.9643209559881658,
8.24310885798
],
[
1.9170303103451862,
1.9643209559881658,
3.6219181420199997
],
[
1.940349024875198,
1.9409453203000546,
11.865027
],
[
3.871904277093998,
0.004675127137622363,
10.192402278783
],
[
3.87190... | [
[
3.8765680200000006,
0,
2.3737133086849967e-16
],
[
0.009451182518769606,
3.876556498857681,
2.3737133086849962e-16
],
[
0,
0,
11.865027
]
] | [
38,
38,
64,
29,
29,
77,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.292375 | 0 | 0 | 38 | 38 | [
"Cu",
"Gd",
"Ir",
"O",
"Sr"
] |
mp-1106233 | mp-1106233 | KNb(CuS2)2 | # generated using pymatgen
data_KNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59673894
_cell_length_b 9.59673894
_cell_length_c 7.43031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.41197020
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54560600
_cell_length_b 18.37486999
_cell_length_c 7.43031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.927828201394096,
5.5727385,
2.0129332230514154
],
[
2.9914724838525406,
1.8575795,
5.193730500163408
],
[
2.054896948499862,
5.5727385,
6.808429538220563
],
[
3.2543464765822754,
1.8575795,
1.18595944254522
],
[
2.542313346377865,
3.715159,... | [
[
5.309084152557559,
0,
-1.6023018901775112
],
[
1.1948862670100005e-15,
7.430318,
4.549757577673481e-16
],
[
0,
0,
9.596738939999998
]
] | [
19,
19,
41,
41,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.085796 | 1.7834 | 0 | 40 | 40 | [
"Cu",
"K",
"Nb",
"S"
] |
mp-771611 | mp-771611 | Li5V4O8 | # generated using pymatgen
data_Li5V4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04261030
_cell_length_b 6.04261030
_cell_length_c 6.04261013
_cell_angle_alpha 60.37563126
_cell_angle_beta 60.37563126
_cell_angle_gamma 60.37563464
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5V4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07688580
_cell_length_b 6.07688580
_cell_length_c 14.75915398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.677723250480006,
4.860454445207796,
10.544755600929152
],
[
6.860090836976048,
4.864672879699876,
11.792584268171431
],
[
6.854142062100297,
4.860454445207795,
9.278669209092593
],
[
0.8678850113971123,
0.6154403459040214,
1.491905482769792
],
[
... | [
[
5.252749105491617,
0,
2.986932552372602
],
[
1.7375856486230967,
4.957032305618154,
2.986932552372602
],
[
0,
0,
6.04261013
]
] | [
3,
3,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.340223 | 0.8878 | 0.053816 | 160 | 160 | [
"Li",
"O",
"V"
] |
mp-1183136 | mp-1183136 | Al2OsRh | # generated using pymatgen
data_Al2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26144266
_cell_length_b 4.26144266
_cell_length_c 4.26144266
_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_Al2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02659001
_cell_length_b 6.02659001
_cell_length_c 6.02659001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6905176003307316,
2.6095900212821657,
6.392163989999999
],
[
1.2301725334435767,
0.8698633404273867,
2.1307213299999996
],
[
2.4603450668871534,
1.7397266808547767,
4.26144266
],
[
0,
0,
0
]
] | [
[
3.6905176003307325,
0,
2.1307213299999996
],
[
1.2301725334435767,
3.479453361709554,
2.130721329999999
],
[
0,
0,
4.26144266
]
] | [
13,
13,
76,
45
] | [
1,
1,
1
] | -0.757341 | 0 | 0 | 225 | 225 | [
"Al",
"Os",
"Rh"
] |
mp-754152 | mp-754152 | YBiO3 | # generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15131421
_cell_length_b 6.15131421
_cell_length_c 6.15131427
_cell_angle_alpha 58.73187914
_cell_angle_beta 58.73187914
_cell_angle_gamma 58.73188150
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03303390
_cell_length_b 6.03303390
_cell_length_c 15.21037500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9932203781432365,
0.6957196366577499,
4.386179324342575
],
[
6.061152136102557,
4.245646439252261,
7.68216276821167
],
[
2.5134164918456623,
1.7605692019181296,
7.835826025292978
],
[
4.540956022400131,
3.180796873991881,
4.23251606726127
],
[
... | [
[
5.2578220186201605,
0,
2.9585139112771244
],
[
1.796550495625633,
4.94136607591001,
2.9585139112771226
],
[
0,
0,
6.15131427
]
] | [
39,
39,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.758649 | 2.6026 | 0.047675 | 148 | 148 | [
"Bi",
"O",
"Y"
] |
mp-567872 | mp-567872 | Ba2Bi | # generated using pymatgen
data_Ba2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39129922
_cell_length_b 10.39129922
_cell_length_c 10.39129922
_cell_angle_alpha 149.98166607
_cell_angle_beta 149.98166607
_cell_angle_gamma 42.96831572
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38214400
_cell_length_b 5.38214400
_cell_length_c 19.33860000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.011671209823321,
2.5925392959365814,
8.300549539338475
],
[
3.2793581663777003,
3.5242253277959024,
1.8396042666762427
],
[
1.5454553009847292,
1.6608532640772602,
5.764028712421933
],
[
2.599264476142107,
3.436334010346603e-17,
-0.696916560210614
],... | [
[
5.198528952284214,
0,
-1.3938331204212282
],
[
-0.3737154849217852,
5.185078591873163,
-1.3938331204805963
],
[
0,
0,
10.39129922
]
] | [
56,
56,
56,
56,
83,
83
] | [
1,
1,
1
] | -0.771096 | 0 | 0.024913 | 139 | 139 | [
"Ba",
"Bi"
] |
mp-755625 | mp-755625 | LiVNiO4 | # generated using pymatgen
data_LiVNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16369791
_cell_length_b 6.26506000
_cell_length_c 5.16369680
_cell_angle_alpha 90.00000000
_cell_angle_beta 66.48099872
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66100841
_cell_length_b 8.63759603
_cell_length_c 6.26506000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3632599939539206,
3.146166495676126,
4.6987950000000005
],
[
2.739848307503809,
1.5885705727890123,
1.5662650000000002
],
[
0.48773446789840397,
3.064586975986472,
1.5662650000000002
],
[
2.6153738335593255,
1.6701500924786665,
4.6987950000000005
],
... | [
[
5.16369791,
0,
3.1618530586226887e-16
],
[
-2.0605896085422706,
4.734737068465138,
3.161852378943715e-16
],
[
0,
0,
6.26506
]
] | [
3,
3,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.103868 | 3.1863 | 0.008292 | 63 | 63 | [
"Li",
"Ni",
"O",
"V"
] |
mp-13200 | mp-13200 | LuCuSn | # generated using pymatgen
data_LuCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49329198
_cell_length_b 4.49329198
_cell_length_c 7.12157500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999976
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49329198
_cell_length_b 4.49329198
_cell_length_c 7.12157500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.578498857025
],
[
0,
0,
0.01771135702500012
],
[
2.24664599814993,
1.2971016655318388,
4.8006537075
],
[
1.11935076016108e-15,
2.594203331063677,
1.2398662075
],
[
1.11935076016108e-15,
2.594203331063677,
5.489687453475001
],
... | [
[
4.4932919962998605,
0,
1.27284602917636e-15
],
[
-2.24664599814993,
3.891304996595516,
2.7513478204707366e-16
],
[
0,
0,
7.121575
]
] | [
71,
71,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.562777 | 0 | 0 | 186 | 186 | [
"Lu",
"Cu",
"Sn"
] |
mp-5456 | mp-5456 | Sr2CuO3 | # generated using pymatgen
data_Sr2CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88268143
_cell_length_b 6.88268143
_cell_length_c 6.88268143
_cell_angle_alpha 150.12120835
_cell_angle_beta 146.44700263
_cell_angle_gamma 45.53638811
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54867200
_cell_length_b 3.97322200
_cell_length_c 12.69274000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9500092702422032,
3.235221010192508,
3.5605431529684357
],
[
2.172722584054861,
0.5565660948527539,
1.2604733355988602
],
[
-0.15299582986889712,
1.8958935525226306,
-0.5734136184320673
],
[
0,
0,
0
],
[
0.33011576984569246,
2.4825133519699... | [
[
3.4287235140348593,
0,
-0.9148377045685702
],
[
-0.30599165973779435,
3.791787105045261,
-1.1468272368641348
],
[
0,
0,
6.882681430000001
]
] | [
38,
38,
29,
8,
8,
8
] | [
1,
1,
1
] | -2.436814 | 0 | 0 | 71 | 71 | [
"Sr",
"Cu",
"O"
] |
mp-866165 | mp-866165 | YMgRh2 | # generated using pymatgen
data_YMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66418805
_cell_length_b 4.66418805
_cell_length_c 4.66418805
_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_YMgRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59615800
_cell_length_b 6.59615800
_cell_length_c 6.59615800
_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
],
[
2.692870226218535,
1.9041467978144788,
4.66418805
],
[
4.039305339327802,
2.8562201967217176,
6.996282075
],
[
1.3464351131092673,
0.9520733989072387,
2.3320940249999995
]
] | [
[
4.039305339327803,
0,
2.3320940250000004
],
[
1.3464351131092667,
3.8082935956289568,
2.332094025
],
[
0,
0,
4.664188049999999
]
] | [
39,
12,
45,
45
] | [
1,
1,
1
] | -0.686742 | 0 | 0 | 225 | 225 | [
"Y",
"Mg",
"Rh"
] |
mp-1173110 | mp-1173110 | Tb2EuS4 | # generated using pymatgen
data_Tb2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32514086
_cell_length_b 7.32514086
_cell_length_c 7.32514086
_cell_angle_alpha 109.31691474
_cell_angle_beta 109.31691474
_cell_angle_gamma 109.78027517
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb2EuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47444400
_cell_length_b 8.47444400
_cell_length_c 8.42605200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.473133460536297,
4.484645993879234,
-1.2351781906395374
],
[
0.4482135185638285,
3.7344713618624774,
1.207265799017573
],
[
-0.8561066659467441,
2.984296729845722,
4.869836228998853
],
[
3.8871065066706656,
0.7468942723724961,
0.004286880485231626
],... | [
[
6.912759871201905,
0,
-2.4231053587819633
],
[
-3.4365864612898815,
5.975154178979963,
-2.478930142286976
],
[
0,
0,
7.32514086
]
] | [
65,
65,
65,
65,
63,
63,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.367297 | 0.455 | 0.012624 | 122 | 122 | [
"Eu",
"S",
"Tb"
] |
mp-1225381 | mp-1225381 | ErZr | # generated using pymatgen
data_ErZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39865649
_cell_length_b 3.39865649
_cell_length_c 5.33885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000953
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39865649
_cell_length_b 3.39865649
_cell_length_c 5.33885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
-8.514196754225233e-17,
1.9622153336009147,
2.6694250000000004
],
[
1.6993280002187288,
0.9811076668004575,
5.338850000000001
]
] | [
[
3.3986560004374575,
0,
9.627608885101562e-16
],
[
-1.6993280002187292,
2.943323000401372,
2.0810768959399392e-16
],
[
0,
0,
5.33885
]
] | [
68,
40
] | [
1,
1,
1
] | 0.075232 | 0 | 0.075232 | 187 | 187 | [
"Er",
"Zr"
] |
mp-1188926 | mp-1188926 | Sc3As2 | # generated using pymatgen
data_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88764500
_cell_length_b 7.13451500
_cell_length_c 14.84566900
_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_Sc3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88764500
_cell_length_b 7.13451500
_cell_length_c 14.84566900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.97191125,
0.00703463179,
5.8787364673099995
],
[
0.9719112499999998,
3.5742921317900005,
1.5440980326900002
],
[
2.91573375,
7.12748036821,
8.96693253269
],
[
2.9157337500000002,
3.5602228682100003,
13.301570967309999
],
[
0.9719112499999999,
... | [
[
3.887645,
0,
2.380496002735606e-16
],
[
-4.3686304791093895e-16,
7.134515,
4.3686304791093895e-16
],
[
0,
0,
14.845669
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.166089 | 0 | 0 | 62 | 62 | [
"As",
"Sc"
] |
mp-755105 | mp-755105 | Mn6O11F | # generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39327407
_cell_length_b 5.39327407
_cell_length_c 7.08658514
_cell_angle_alpha 71.96284477
_cell_angle_beta 71.96284477
_cell_angle_gamma 71.67763793
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74430200
_cell_length_b 6.31560000
_cell_length_c 7.08658514
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.45446836
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.252112369081866,
3.3230437602849037,
8.143098524020598
],
[
4.174161358615441,
3.262124716653353,
4.544781424023664
],
[
2.1506124720645206,
1.680712722469284,
5.868913137441035
],
[
2.10828129108259,
1.6476307258949865,
2.2523511226294124
],
[
... | [
[
5.128226602756437,
0,
1.6699392518638378
],
[
1.2392795617938213,
4.976232938372052,
1.6699392518638374
],
[
0,
0,
7.08658514
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -1.855148 | 0 | 0.047556 | 8 | 8 | [
"F",
"Mn",
"O"
] |
mp-1180531 | mp-1180531 | Mn2NiO4 | # generated using pymatgen
data_Mn2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21125452
_cell_length_b 6.21125452
_cell_length_c 6.21125452
_cell_angle_alpha 124.53740183
_cell_angle_beta 123.42634800
_cell_angle_gamma 83.23434745
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78051200
_cell_length_b 5.88685000
_cell_length_c 9.28705599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8249965307816027,
2.4860505982013703,
-2.7397573871314624
],
[
1.8249965307816027,
2.4860505982013703,
0.36586987286853745
],
[
4.383276463197521,
2.4860505982013703,
-0.9790403555068123
],
[
2.5582799324159176,
2.9543570498357546e-17,
4.86634429162464... | [
[
5.116559864831836,
0,
-2.6898204567507
],
[
-1.4665668032686305,
4.972101196402741,
-2.789694317512225
],
[
0,
0,
6.21125452
]
] | [
25,
25,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.718795 | 0.88 | 0.068175 | 74 | 74 | [
"Mn",
"Ni",
"O"
] |
mp-11438 | mp-11438 | Sc(GaFe)6 | # generated using pymatgen
data_Sc(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51835948
_cell_length_b 6.51835948
_cell_length_c 6.51835948
_cell_angle_alpha 134.95796676
_cell_angle_beta 99.40436309
_cell_angle_gamma 97.47023178
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sc(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99335400
_cell_length_b 8.43163801
_cell_length_c 8.59825201
_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
],
[
0.7383892021653571,
1.9658913009534447,
4.7375780834388355
],
[
3.062065790220258,
3.9696009386983215,
5.6519010631697135
],
[
3.811645512564402,
2.0505099800270483,
3.844131365018321
],
[
1.8909313315328269,
1.063380352461812,
... | [
[
4.6125563263784395,
0,
1.9125659064345142
],
[
2.2611549764062207,
6.02011091872537,
1.065107041298117
],
[
0,
0,
6.518359480455404
]
] | [
21,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.320026 | 0 | 0 | 71 | 71 | [
"Fe",
"Ga",
"Sc"
] |
mp-28070 | mp-28070 | Rb2TeI6 | # generated using pymatgen
data_Rb2TeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25024100
_cell_length_b 8.25024100
_cell_length_c 12.41227600
_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_Rb2TeI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25024100
_cell_length_b 8.25024100
_cell_length_c 12.41227600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.5259078082110647e-16,
4.1251205,
3.1030690000000005
],
[
4.1251205,
0,
3.1030690000000005
],
[
-2.5259078082110647e-16,
4.1251205,
9.309207
],
[
4.1251205,
0,
9.309207
],
[
0,
0,
0
],
[
4.1251205,
4.1251205,
6.206138000... | [
[
8.250241,
0,
5.051815616422129e-16
],
[
-5.051815616422129e-16,
8.250241,
5.051815616422129e-16
],
[
0,
0,
12.412276
]
] | [
37,
37,
37,
37,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.029658 | 1.749 | 0 | 128 | 128 | [
"I",
"Rb",
"Te"
] |
mp-1218367 | mp-1218367 | Sr3CaS4 | # generated using pymatgen
data_Sr3CaS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32662162
_cell_length_b 7.32662162
_cell_length_c 4.23040200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.45509014
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3CaS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46173800
_cell_length_b 11.96313201
_cell_length_c 4.23040200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.115201,
3.4541461945049203,
6.106490414903583
],
[
2.115201,
0,
3.66331081
],
[
-2.1150545404437305e-16,
3.4541461945049203,
2.4431796049035825
],
[
0,
0,
0
],
[
-3.192196826473671e-16,
5.21325304356522,
-0.043830443892630494
],
[
... | [
[
4.230402,
0,
2.5903741342032806e-16
],
[
-4.2301090808874615e-16,
6.908292389009841,
-2.440262410192835
],
[
0,
0,
7.32662162
]
] | [
38,
38,
38,
20,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.383027 | 2.4565 | 0.013251 | 65 | 65 | [
"Ca",
"S",
"Sr"
] |
mp-4628 | mp-4628 | ZrSiSe | # generated using pymatgen
data_ZrSiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61677000
_cell_length_b 3.61677000
_cell_length_c 8.67605000
_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_ZrSiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61677000
_cell_length_b 3.61677000
_cell_length_c 8.67605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1073164509380431e-16,
1.808385,
6.51390025555
],
[
1.808385,
0,
2.16214974445
],
[
0,
0,
0
],
[
1.808385,
1.808385,
2.2146329018760863e-16
],
[
1.808385,
0,
5.44549675435
],
[
-1.1073164509380431e-16,
1.808385,
3.230553... | [
[
3.61677,
0,
2.2146329018760863e-16
],
[
-2.2146329018760863e-16,
3.61677,
2.2146329018760863e-16
],
[
0,
0,
8.67605
]
] | [
40,
40,
14,
14,
34,
34
] | [
1,
1,
1
] | -1.209889 | 0.0052 | 0 | 129 | 129 | [
"Zr",
"Si",
"Se"
] |
mp-637614 | mp-637614 | Zn3(InS3)2 | # generated using pymatgen
data_Zn3(InS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90620049
_cell_length_b 3.90620049
_cell_length_c 18.78408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000833
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zn3(InS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90620049
_cell_length_b 3.90620049
_cell_length_c 18.78408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9530999990892335,
1.1276229995306188,
3.7992884229680035
],
[
6.643981660795582e-16,
2.255245999061238,
7.019444628808
],
[
1.9530999990892335,
1.1276229995306188,
14.569351902736003
],
[
0,
0,
10.86452865832
],
[
6.643981660795582e-16,
2.2... | [
[
3.906199998178466,
0,
1.1065364015836283e-15
],
[
-1.953099999089233,
3.3828689985918574,
2.391857963453161e-16
],
[
0,
0,
18.784088
]
] | [
30,
30,
30,
49,
49,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.892941 | 0.007 | 0.07165 | 156 | 156 | [
"Zn",
"In",
"S"
] |
mp-1215744 | mp-1215744 | YbGaCoO4 | # generated using pymatgen
data_YbGaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44185870
_cell_length_b 8.44185870
_cell_length_c 8.44185867
_cell_angle_alpha 23.72540565
_cell_angle_beta 23.72540565
_cell_angle_gamma 23.72540526
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbGaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47073802
_cell_length_b 3.47073802
_cell_length_c 24.60176286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.0137973738563115,
2.979883234041832,
1.4564065794705676
],
[
3.942235965013214,
2.3430150803529988,
6.557785617295588
],
[
1.0727712257143998,
0.6375871921226268,
3.334720060790704
],
[
3.5758773124505705,
2.1252747280782707,
8.301908105363413
],
[... | [
[
3.3966135313457837,
0,
0.7134697803643075
],
[
1.6233734865035367,
2.9835619659458437,
0.7134697803643075
],
[
0,
0,
8.44185867
]
] | [
70,
31,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.292851 | 0 | 0.017243 | 160 | 160 | [
"Co",
"Ga",
"O",
"Yb"
] |
mp-1227147 | mp-1227147 | CaSmCoO4 | # generated using pymatgen
data_CaSmCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56193249
_cell_length_b 6.56193249
_cell_length_c 5.47460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.62080957
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaSmCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27292600
_cell_length_b 12.01798999
_cell_length_c 5.47460800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.316604672318146,
2.8139813596480003,
3.2764213542609713
],
[
0.51200122647895,
0.076677359648,
1.1669470839196299
],
[
2.953629256658791,
2.6305874662560003,
0.1699374940300144
],
[
1.8749814707442056,
5.367891466256,
4.273435387519024
],
[
1.2... | [
[
4.828605898797095,
0,
-2.1185640518194
],
[
2.095991282769507e-15,
5.474608,
3.3522305818932465e-16
],
[
0,
0,
6.56193249
]
] | [
20,
20,
62,
62,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.743793 | 1.0925 | 0.050642 | 36 | 36 | [
"Ca",
"Co",
"O",
"Sm"
] |
mp-1101192 | mp-1101192 | V4CrFeO12 | # generated using pymatgen
data_V4CrFeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88696446
_cell_length_b 6.88696446
_cell_length_c 5.63354719
_cell_angle_alpha 75.07508376
_cell_angle_beta 75.07508376
_cell_angle_gamma 84.54277676
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V4CrFeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19225400
_cell_length_b 9.26493800
_cell_length_c 5.63354719
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.36870801
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.6894881793836019,
2.6566824532348945,
1.561944575071418
],
[
3.052547251549619,
1.3487512536014248,
3.5650465674364598
],
[
6.766618792411465,
5.4022883709471525,
6.1121846593811515
],
[
3.7356380144449264,
4.035704533886695,
6.614931049940086
],
[... | [
[
5.44349479125629,
0,
1.4509370763484315
],
[
1.661108362225057,
6.651467161146218,
0.6549680041365017
],
[
0,
0,
6.88696446
]
] | [
23,
23,
23,
23,
24,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.244956 | 0.0296 | 0.065315 | 5 | 5 | [
"Cr",
"Fe",
"O",
"V"
] |
mp-1227817 | mp-1227817 | BaSr2In2O6 | # generated using pymatgen
data_BaSr2In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91872600
_cell_length_b 10.91872600
_cell_length_c 10.91872600
_cell_angle_alpha 157.86914574
_cell_angle_beta 157.86914574
_cell_angle_gamma 31.49872479
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_BaSr2In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19125800
_cell_length_b 4.19125800
_cell_length_c 21.01763599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.2549440215722287,
1.3038944933301797,
6.416996550930903
],
[
1.9814351761178086,
2.0587232343590456,
-0.7869093831029227
],
[
2.697680242675494,
2.802906227469326,
2.8755186158477906
],
[
3.5648751082116026,
3.7039269824828667,
7.309809202099186
],
... | [
[
4.113336874929503,
0,
-0.8044273484531601
],
[
-0.15731834678463233,
4.110327381692999,
-0.8044273482819417
],
[
0,
0,
10.918726
]
] | [
56,
38,
38,
49,
49,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.536047 | 1.0403 | 0.044861 | 107 | 107 | [
"Ba",
"In",
"O",
"Sr"
] |
mp-28247 | mp-28247 | K2PtI6 | # generated using pymatgen
data_K2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75894600
_cell_length_b 7.75894600
_cell_length_c 12.04298100
_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_K2PtI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75894600
_cell_length_b 7.75894600
_cell_length_c 12.04298100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.879473,
0,
9.03223575
],
[
-2.37549209591429e-16,
3.879473,
9.03223575
],
[
3.879473,
0,
3.0107452500000003
],
[
-2.37549209591429e-16,
3.879473,
3.0107452500000003
],
[
3.8794729999999995,
3.879473,
6.0214905000000005
],
[
0,
... | [
[
7.758946,
0,
4.75098419182858e-16
],
[
-4.75098419182858e-16,
7.758946,
4.75098419182858e-16
],
[
0,
0,
12.042981
]
] | [
19,
19,
19,
19,
78,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.010098 | 0.8983 | 0 | 128 | 128 | [
"I",
"K",
"Pt"
] |
mp-22685 | mp-22685 | TbInCu2 | # generated using pymatgen
data_TbInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70267022
_cell_length_b 4.70267022
_cell_length_c 4.70267022
_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_TbInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65058000
_cell_length_b 6.65058000
_cell_length_c 6.65058000
_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
],
[
2.7150879174270353,
1.9198570779303183,
4.70267022
],
[
4.072631876140553,
2.8797856168954774,
7.054005329999999
],
[
1.357543958713518,
0.9599285389651587,
2.35133511
]
] | [
[
4.072631876140554,
0,
2.3513351100000004
],
[
1.3575439587135183,
3.8397141558606367,
2.35133511
],
[
0,
0,
4.702670219999999
]
] | [
65,
49,
29,
29
] | [
1,
1,
1
] | -0.325052 | 0 | 0.017393 | 225 | 225 | [
"Cu",
"In",
"Tb"
] |
mp-15803 | mp-15803 | Y2MgSe4 | # generated using pymatgen
data_Y2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27594665
_cell_length_b 8.27594665
_cell_length_c 8.27594665
_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_Y2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70395599
_cell_length_b 11.70395599
_cell_length_c 11.70395599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5835900196323593,
2.533980803874476,
6.206959987499999
],
[
7.1671800392647205,
2.533980803874475,
8.275946649999998
],
[
3.583590019632361,
2.533980803874476,
10.344933312499998
],
[
4.77812002617648,
5.912621875707108,
8.27594665
],
[
7.16718... | [
[
7.167180039264723,
0,
4.137973324999999
],
[
2.3890600130882387,
6.757282143665267,
4.137973325
],
[
0,
0,
8.275946649999998
]
] | [
39,
39,
39,
39,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.971404 | 1.3006 | 0.010755 | 227 | 227 | [
"Y",
"Mg",
"Se"
] |
mp-552177 | mp-552177 | Ce4Se3O4 | # generated using pymatgen
data_Ce4Se3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63030874
_cell_length_b 6.63030874
_cell_length_c 8.60951800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.33102936
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce4Se3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95099400
_cell_length_b 12.65834201
_cell_length_c 8.60951800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9754970007401396,
2.375185977398051,
6.549794132716001
],
[
-1.0986442064528381e-15,
0.1398999958548017,
4.304759
],
[
1.9754970007401393,
6.297803631711239,
1.5204293049003306e-15
],
[
1.9754970007401396,
2.375185977398051,
2.0597324768020004
],
[... | [
[
3.950994001480279,
0,
1.119225509988018e-15
],
[
-1.9754970007401398,
6.329171003203113,
4.05989318789986e-16
],
[
0,
0,
8.609518
]
] | [
58,
58,
58,
58,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.112159 | 0 | 0.012401 | 38 | 38 | [
"Ce",
"O",
"Se"
] |
mp-22568 | mp-22568 | V3Ga | # generated using pymatgen
data_V3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78964500
_cell_length_b 4.78964500
_cell_length_c 4.78964500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | # generated using pymatgen
data_V3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78964500
_cell_length_b 4.78964500
_cell_length_c 4.78964500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3... | [
[
2.3948225,
1.19741125,
2.199608781863297e-16
],
[
2.3948225,
3.59223375,
3.6660146364388284e-16
],
[
1.19741125,
0,
2.3948225
],
[
3.59223375,
0,
2.3948225
],
[
-1.4664058545755313e-16,
2.3948225,
1.1974112500000003
],
[
-1.466405... | [
[
4.789645,
0,
2.9328117091510625e-16
],
[
-2.9328117091510625e-16,
4.789645,
2.9328117091510625e-16
],
[
0,
0,
4.789645
]
] | [
23,
23,
23,
23,
23,
23,
31,
31
] | [
1,
1,
1
] | -0.174102 | 0 | 0 | 223 | 223 | [
"V",
"Ga"
] |
mp-1209889 | mp-1209889 | NdHfF7 | # generated using pymatgen
data_NdHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82307300
_cell_length_b 6.26707399
_cell_length_c 8.44516786
_cell_angle_alpha 101.58436437
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdHfF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26707399
_cell_length_b 5.82307300
_cell_length_c 8.44516786
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.58436437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.073140571259,
4.039089925719863,
4.983035856347726
],
[
1.1616040712589997,
2.1003243056086363,
2.2036371517376465
],
[
4.127312619378,
4.981889072153823,
0.8720363886558771
],
[
1.215776119378,
1.1575251591746754,
6.314636619429496
],
[
5.1498... | [
[
5.823073,
0,
3.5656038553256877e-16
],
[
-3.759306993518077e-16,
6.139414231328499,
-1.2584948519146268
],
[
0,
0,
8.44516786
]
] | [
60,
60,
72,
72,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.305965 | 6.8273 | 0.000172 | 4 | 4 | [
"F",
"Hf",
"Nd"
] |
mp-607182 | mp-607182 | GdCuSi | # generated using pymatgen
data_GdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16159836
_cell_length_b 4.16159836
_cell_length_c 7.59576300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000567
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16159836
_cell_length_b 4.16159836
_cell_length_c 7.59576300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.7978815
],
[
2.0807990016713056,
1.2013500010219236,
5.69682225
],
[
3.8203499647801345e-16,
2.402700002043847,
1.8989407500000006
],
[
3.8203499647801345e-16,
2.402700002043847,
5.69682225
],
[
2.080799001671... | [
[
4.16159800334261,
0,
1.1788847682155862e-15
],
[
-2.080799001671305,
3.6040500030657716,
2.548244055455437e-16
],
[
0,
0,
7.595763
]
] | [
64,
64,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.639443 | 0 | 0 | 194 | 194 | [
"Cu",
"Gd",
"Si"
] |
mp-979073 | mp-979073 | TmMg2Sc | # generated using pymatgen
data_TmMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19579941
_cell_length_b 5.19579941
_cell_length_c 5.19579941
_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_TmMg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34796999
_cell_length_b 7.34796999
_cell_length_c 7.34796999
_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
],
[
4.499694282028197,
3.1817643400884714,
7.793699115000001
],
[
1.4998980940093989,
1.0605881133628232,
2.597899705
],
[
2.9997961880187987,
2.121176226725647,
5.195799410000001
]
] | [
[
4.499694282028198,
0,
2.5978997050000006
],
[
1.4998980940093984,
4.242352453451296,
2.5978997050000006
],
[
0,
0,
5.19579941
]
] | [
69,
12,
12,
21
] | [
1,
1,
1
] | -0.039395 | 0 | 0.00976 | 225 | 225 | [
"Tm",
"Mg",
"Sc"
] |
mp-18983 | mp-18983 | ErNiO3 | # generated using pymatgen
data_ErNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16495400
_cell_length_b 5.65932500
_cell_length_c 7.37332300
_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_ErNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16495400
_cell_length_b 5.65932500
_cell_length_c 7.37332300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.460439466888,
2.3537811794,
5.52999225
],
[
0.12203753311199968,
5.1834436794,
5.52999225
],
[
2.704514533112,
3.3055438206,
1.8433307500000005
],
[
5.042916466888,
0.4758813206,
1.8433307500000005
],
[
-1.7326685616461486e-16,
2.8296625,
... | [
[
5.164954,
0,
3.1626221919216594e-16
],
[
-3.465337123292297e-16,
5.659325,
3.465337123292297e-16
],
[
0,
0,
7.373323
]
] | [
68,
68,
68,
68,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.517558 | 0 | 0 | 62 | 62 | [
"Er",
"Ni",
"O"
] |
mp-971754 | mp-971754 | V2ReW | # generated using pymatgen
data_V2ReW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33087064
_cell_length_b 4.33087064
_cell_length_c 4.33087064
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2ReW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12477600
_cell_length_b 6.12477600
_cell_length_c 6.12477600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
1.2502146649147217,
0.8840352675000681,
2.1654353199999994
],
[
3.75064399474417,
2.6521058025002042,
6.49630596
],
[
0,
0,
0
],
[
2.5004293298294464,
1.7680705350001358,
4.33087064
]
] | [
[
3.75064399474417,
0,
2.1654353200000003
],
[
1.2502146649147234,
3.5361410700002724,
2.1654353200000003
],
[
0,
0,
4.33087064
]
] | [
23,
23,
75,
74
] | [
1,
1,
1
] | -0.244677 | 0 | 0 | 225 | 225 | [
"Re",
"V",
"W"
] |
mp-997039 | mp-997039 | AgPdO2 | # generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05443000
_cell_length_b 3.40744000
_cell_length_c 5.49632000
_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_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05443000
_cell_length_b 3.40744000
_cell_length_c 5.49632000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.527215,
1.70372,
2.74816
],
[
0,
0,
0
],
[
1.527215,
0,
1.3445097984
],
[
1.527215,
0,
4.1518102016
]
] | [
[
3.05443,
0,
1.870298961359825e-16
],
[
-2.0864552446433284e-16,
3.40744,
2.0864552446433284e-16
],
[
0,
0,
5.49632
]
] | [
47,
46,
8,
8
] | [
1,
1,
1
] | -0.645766 | 0 | 0.015566 | 47 | 47 | [
"Ag",
"O",
"Pd"
] |
mp-759804 | mp-759804 | CaMn3O4 | # generated using pymatgen
data_CaMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61471627
_cell_length_b 5.61471627
_cell_length_c 3.25689300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.53789500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47798000
_cell_length_b 9.17256400
_cell_length_c 3.25689300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6200312917529232e-16,
2.645711878528327,
1.8684926739435241
],
[
1.6284464999999997,
2.645711878528327,
4.675850808943524
],
[
1.6284465,
0,
2.807358135
],
[
0,
0,
0
],
[
-2.445758001096804e-16,
3.9942259315904574,
-0.04095000051926933... | [
[
3.256893,
0,
1.9942717938077102e-16
],
[
-3.2400625835058463e-16,
5.291423757056654,
-1.8777309221129515
],
[
0,
0,
5.61471627
]
] | [
20,
25,
25,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.277055 | 0.7781 | 0.03385 | 65 | 65 | [
"Ca",
"Mn",
"O"
] |
mp-1186685 | mp-1186685 | Pr2Mg | # generated using pymatgen
data_Pr2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06109956
_cell_length_b 9.06109956
_cell_length_c 5.69409100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.35295468
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86784800
_cell_length_b 17.70462800
_cell_length_c 5.69409100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.327585242904714,
1.4235227499999998,
1.4994836567755132
],
[
2.913166607988247,
1.4235227499999998,
4.273584503937351
],
[
3.451139932483024,
4.27056825,
6.736095332289136
],
[
0.865558567399491,
4.27056825,
3.9619944851272977
],
[
1.6304556748... | [
[
3.778725175387737,
0,
-0.8255205709353504
],
[
9.156796706419888e-16,
5.694091,
3.486625158601876e-16
],
[
0,
0,
9.061099559999999
]
] | [
59,
59,
59,
59,
12,
12
] | [
1,
1,
1
] | -0.058631 | 0 | 0.016521 | 63 | 63 | [
"Mg",
"Pr"
] |
mp-754896 | mp-754896 | Li3(NiO2)4 | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64775925
_cell_length_b 5.71203253
_cell_length_c 5.80172547
_cell_angle_alpha 119.49086629
_cell_angle_beta 61.41548295
_cell_angle_gamma 90.00034411
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10004035
_cell_length_b 5.71203253
_cell_length_c 5.64775925
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.34438206
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.7660558186305674,
2.365037952546076,
1.4949108913479088
],
[
1.7136260864331305,
2.365037952546076,
3.0446308092716485
],
[
2.479681905063698,
1.2957407956974617e-16,
-1.3511009533672191
],
[
-0.76605428651893,
2.3650332224701707,
4.395728772817085
... | [
[
4.959363810127396,
0,
-2.7022019067344387
],
[
-1.5321116372611348,
4.730075905092152,
-2.8118199598861002
],
[
0,
0,
5.801641742581918
]
] | [
3,
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.354228 | 0.0399 | 0.015382 | 12 | 12 | [
"Li",
"Ni",
"O"
] |
mp-15657 | mp-15657 | TiCoSi | # generated using pymatgen
data_TiCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02539240
_cell_length_b 6.02539240
_cell_length_c 3.71075100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000438
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02539240
_cell_length_b 6.02539240
_cell_length_c 3.71075100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.855375500000001,
2.273393429022421,
-1.312544192359678
],
[
1.8553755000000012,
2.944749226840423,
1.7001520589624002
],
[
1.855375500000002,
5.218142655862843,
-0.38760706879647855
],
[
4.852001209875647e-16,
1.2673146524014416,
0.7316845848858047
]... | [
[
3.710751,
0,
2.2721796672914203e-16
],
[
1.9978017638772024e-15,
5.218142655862843,
-3.0126958010968785
],
[
0,
0,
6.0253924
]
] | [
22,
22,
22,
27,
27,
27,
14,
14,
14
] | [
1,
1,
1
] | -0.763395 | 0 | 0.026075 | 189 | 189 | [
"Ti",
"Co",
"Si"
] |
mp-1206023 | mp-1206023 | ZrHBr | # generated using pymatgen
data_ZrHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45097523
_cell_length_b 3.45097523
_cell_length_c 10.22842500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998533
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrHBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45097523
_cell_length_b 3.45097523
_cell_length_c 10.22842500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7254879976043844,
0.9962106653713558,
3.6414011274000004
],
[
-1.1639199232271292e-15,
1.9924213307427119,
6.5870238726000006
],
[
1.7254879976043844,
0.9962106653713558,
5.711245667250001
],
[
-1.1639199232271292e-15,
1.9924213307427119,
4.51717933275... | [
[
3.4509759952087697,
0,
9.775819367852366e-16
],
[
-1.7254879976043873,
2.9886319961140675,
2.1131128846781505e-16
],
[
0,
0,
10.228425
]
] | [
40,
40,
1,
1,
35,
35
] | [
1,
1,
1
] | -1.069668 | 0 | 0.076746 | 164 | 164 | [
"Br",
"H",
"Zr"
] |
mp-1065 | mp-1065 | LaSb | # generated using pymatgen
data_LaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63796995
_cell_length_b 4.63796995
_cell_length_c 4.63796995
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | # generated using pymatgen
data_LaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55908001
_cell_length_b 6.55908001
_cell_length_c 6.55908001
_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
],
[
2.6777331991258952,
1.8934433033102673,
4.637969949999998
]
] | [
[
4.016599798688842,
0,
2.3189849749999993
],
[
1.3388665995629485,
3.7868866066205356,
2.3189849749999993
],
[
0,
0,
4.63796995
]
] | [
57,
51
] | [
1,
1,
1
] | -1.363221 | 0 | 0 | 225 | 225 | [
"La",
"Sb"
] |
mp-1220545 | mp-1220545 | Nd2MnFeO6 | # generated using pymatgen
data_Nd2MnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81385400
_cell_length_b 5.48893200
_cell_length_c 9.46790764
_cell_angle_alpha 54.84315620
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2MnFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48893200
_cell_length_b 5.81385400
_cell_length_c 9.46790764
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.15684380
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.659823476602586,
3.28465309438,
1.949604359873896
],
[
0.08461091220699929,
0.37772609438,
1.933993064509159
],
[
2.829045301016586,
2.5292009056199998,
5.817590488892215
],
[
5.404257865412173,
5.43612790562,
5.833201784256952
],
[
-1.77997942... | [
[
5.488868777619174,
0,
0.026344690193610968
],
[
-3.5599588459050183e-16,
5.813854,
3.5599588459050183e-16
],
[
0,
0,
7.7408501585725
]
] | [
60,
60,
60,
60,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.858894 | 0.6755 | 0.01105 | 14 | 14 | [
"Fe",
"Mn",
"Nd",
"O"
] |
mp-1220704 | mp-1220704 | NaLaSe2 | # generated using pymatgen
data_NaLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37197900
_cell_length_b 4.37197900
_cell_length_c 5.91011000
_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_NaLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37197900
_cell_length_b 4.37197900
_cell_length_c 5.91011000
_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
],
[
2.1859895,
2.1859895,
2.9550550000000007
],
[
0,
0,
2.955055
],
[
2.1859895,
2.1859895,
2.677065044144723e-16
]
] | [
[
4.371979,
0,
2.677065044144723e-16
],
[
-2.677065044144723e-16,
4.371979,
2.677065044144723e-16
],
[
0,
0,
5.91011
]
] | [
11,
57,
34,
34
] | [
1,
1,
1
] | -1.911078 | 1.1185 | 0.072169 | 123 | 123 | [
"La",
"Na",
"Se"
] |
mp-1224153 | mp-1224153 | HoNO4 | # generated using pymatgen
data_HoNO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90979223
_cell_length_b 3.90979223
_cell_length_c 10.03181100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.49442350
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoNO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45670401
_cell_length_b 5.60091801
_cell_length_c 10.03181100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7865397229354786,
1.1382732256374701,
8.898778138415999
],
[
2.6904528251159636,
3.0925044179087267,
1.1330328615840017
],
[
1.2833558653138157,
0.6542492439357249,
3.340763603787
],
[
3.187268967494301,
2.608480436206982,
6.6910473962129995
],
[
... | [
[
3.9097922299999994,
0,
2.3940572699003457e-16
],
[
-0.10196602563902926,
3.9084623845425135,
2.394057269900346e-16
],
[
0,
0,
10.031811
]
] | [
67,
67,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.150032 | 2.7879 | 0.020935 | 39 | 39 | [
"Ho",
"N",
"O"
] |
mp-1114444 | mp-1114444 | Rb2NaLuCl6 | # generated using pymatgen
data_Rb2NaLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55761385
_cell_length_b 7.55761385
_cell_length_c 7.55761385
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2NaLuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.68808001
_cell_length_b 10.68808001
_cell_length_c 10.68808001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.181695195364372,
1.5426914671242575,
3.778806925000001
],
[
6.545085586093116,
4.62807440137277,
11.336420774999999
],
[
4.3633903907287435,
3.0853829342485137,
7.557613849999998
],
[
0,
0,
0
],
[
3.234472211887448,
4.681914333575407,
5... | [
[
6.5450855860931165,
0,
3.778806924999999
],
[
2.1816951953643704,
6.1707658684970275,
3.7788069250000005
],
[
0,
0,
7.557613849999999
]
] | [
37,
37,
11,
71,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.468076 | 5.219 | 0 | 225 | 225 | [
"Cl",
"Lu",
"Na",
"Rb"
] |
mp-1080094 | mp-1080094 | SrHg3 | # generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14218238
_cell_length_b 7.14218238
_cell_length_c 5.33711400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.00870625
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81495600
_cell_length_b 12.55386201
_cell_length_c 5.33711400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.002835500000001,
1.9999268145644682,
3.6840744448560603
],
[
1.3342785000000021,
3.9894201866528163,
0.20674701701957027
],
[
4.002835500000001,
1.8580212160646272,
0.10241174001610061
],
[
4.0028355000000015,
5.047899514136944,
2.1565766869827248
],... | [
[
5.337114,
0,
3.268039788392263e-16
],
[
2.2930626455872487e-15,
5.989347001217285,
-3.251360918124372
],
[
0,
0,
7.142182380000001
]
] | [
38,
38,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.421073 | 0 | 0.004651 | 63 | 63 | [
"Hg",
"Sr"
] |
mp-1207120 | mp-1207120 | Ba2LiIO6 | # generated using pymatgen
data_Ba2LiIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87460920
_cell_length_b 5.87460920
_cell_length_c 5.87460920
_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_Ba2LiIO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30795200
_cell_length_b 8.30795200
_cell_length_c 8.30795200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.087560804505779,
3.597448744564924,
8.811913800000001
],
[
1.6958536015019263,
1.1991495815216415,
2.937304600000001
],
[
3.3917072030038526,
2.398299163043283,
5.874609200000001
],
[
0,
0,
0
],
[
2.476672083534255,
3.6923542390448723,
... | [
[
5.087560804505778,
0,
2.9373046000000005
],
[
1.6958536015019263,
4.796598326086564,
2.9373046000000005
],
[
0,
0,
5.8746092
]
] | [
56,
56,
3,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.235184 | 2.0784 | 0 | 225 | 225 | [
"Ba",
"I",
"Li",
"O"
] |
mp-861744 | mp-861744 | Pu2HgBi | # generated using pymatgen
data_Pu2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42954205
_cell_length_b 5.42954205
_cell_length_c 5.42954205
_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_Pu2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67853200
_cell_length_b 7.67853200
_cell_length_c 7.67853200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.702121346215839,
3.3249018898712377,
8.144313075000001
],
[
1.5673737820719467,
1.1083006299570797,
2.7147710250000006
],
[
0,
0,
0
],
[
3.134747564143893,
2.216601259914159,
5.42954205
]
] | [
[
4.702121346215839,
0,
2.7147710250000006
],
[
1.5673737820719464,
4.433202519828317,
2.7147710250000006
],
[
0,
0,
5.42954205
]
] | [
94,
94,
80,
83
] | [
1,
1,
1
] | -0.281339 | 0 | 0.012112 | 225 | 225 | [
"Bi",
"Hg",
"Pu"
] |
mp-29976 | mp-29976 | Na3BS3 | # generated using pymatgen
data_Na3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83143939
_cell_length_b 6.83143939
_cell_length_c 8.44995169
_cell_angle_alpha 65.82252828
_cell_angle_beta 65.82252828
_cell_angle_gamma 58.69666747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3BS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90933201
_cell_length_b 6.69642200
_cell_length_c 8.44995169
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.02580605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.984914047574746,
4.6655106775586,
12.759523764471778
],
[
3.109499277931933,
1.7882477081297339,
6.037357218448037
],
[
4.302878911684937,
2.877262969428866,
11.11431031971208
],
[
0,
0,
4.206713959450799
],
[
1.6208437757951268,
1.08901526... | [
[
6.1433149671197045,
0,
2.6649106699654928
],
[
2.4624428562501692,
5.754525938857732,
2.736854131655467
],
[
0,
0,
8.4134279189016
]
] | [
11,
11,
11,
11,
11,
11,
5,
5,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.163867 | 2.6404 | 0 | 15 | 15 | [
"B",
"Na",
"S"
] |
mp-753478 | mp-753478 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77310200
_cell_length_b 5.81773500
_cell_length_c 6.03810531
_cell_angle_alpha 81.80185530
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81773500
_cell_length_b 5.77310200
_cell_length_c 6.03810531
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.19814470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
2.7743045778139996,
4.091847193804861,
1.2233899136716415
],
[
0.11224642218599985,
1.2127058504052777,
1.6381853539593754
],
[
5.660855577814,
4.545576836393888,
3.5703290754651564
],
[
2.9987974221859997,
1.6664354929943046,
3.98512451575289
],
[
... | [
[
5.773102,
0,
3.5350054427255914e-16
],
[
-3.5259312304871094e-16,
5.758282686799165,
-0.8295908805754674
],
[
0,
0,
6.03810531
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.19727 | 2.5886 | 0.018685 | 14 | 14 | [
"Bi",
"F",
"O"
] |
mp-1113283 | mp-1113283 | Cs2InSbI6 | # generated using pymatgen
data_Cs2InSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89448690
_cell_length_b 8.89448690
_cell_length_c 8.89448690
_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_Cs2InSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57870400
_cell_length_b 12.57870400
_cell_length_c 12.57870400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5676172030092994,
1.8155795357391111,
4.447243449999998
],
[
7.702851609027899,
5.446738607217338,
13.341730349999999
],
[
5.135234406018598,
3.6311590714782254,
8.894486899999999
],
[
0,
0,
0
],
[
3.8127420837334087,
5.501445649788227,
... | [
[
7.702851609027901,
0,
4.447243449999999
],
[
2.567617203009299,
7.262318142956451,
4.447243449999999
],
[
0,
0,
8.8944869
]
] | [
55,
55,
49,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.10587 | 0.6012 | 0.033655 | 225 | 225 | [
"Cs",
"I",
"In",
"Sb"
] |
mp-18 | mp-18 | Tb | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64038398
_cell_length_b 3.64038398
_cell_length_c 5.66358500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999963
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
... | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64038398
_cell_length_b 3.64038398
_cell_length_c 5.66358500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb
... | [
[
1.8201920001795109,
1.0508883334442525,
4.247688750000001
],
[
-1.244944295814344e-15,
2.101776666888506,
1.4158962499999999
]
] | [
[
3.6403840003590218,
0,
1.0312368578204698e-15
],
[
-1.820192000179512,
3.152665000332758,
2.229092294387151e-16
],
[
0,
0,
5.663585
]
] | [
65,
65
] | [
1,
1,
1
] | 0.018911 | 0 | 0.018911 | 194 | 194 | [
"Tb"
] |
mp-696931 | mp-696931 | TlCuHSeO5 | # generated using pymatgen
data_TlCuHSeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10820700
_cell_length_b 4.66586200
_cell_length_c 9.36250439
_cell_angle_alpha 82.61861992
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlCuHSeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66586200
_cell_length_b 6.10820700
_cell_length_c 9.36250439
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.38138008
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.200970951729275,
1.52705175,
5.210431293816599
],
[
0.4262248906269596,
4.58115525,
3.552634325727925
],
[
-1.8700990377698644e-16,
3.0541035,
9.36250439
],
[
0,
0,
0
],
[
2.793452011617986,
1.5270517499999998,
7.962722256797488
],
... | [
[
4.627195842356235,
0,
-0.599438770455476
],
[
-3.7401980755397287e-16,
6.108207,
3.7401980755397287e-16
],
[
0,
0,
9.36250439
]
] | [
81,
81,
29,
29,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.131607 | 0 | 0.019204 | 11 | 11 | [
"Cu",
"H",
"O",
"Se",
"Tl"
] |
mp-779900 | mp-779900 | Li4Co2Ni3O10 | # generated using pymatgen
data_Li4Co2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99281500
_cell_length_b 5.05357116
_cell_length_c 7.58081049
_cell_angle_alpha 101.69934284
_cell_angle_beta 108.80537998
_cell_angle_gamma 100.99190554
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Li4Co2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99281500
_cell_length_b 5.05357116
_cell_length_c 7.58081049
_cell_angle_alpha 101.69934284
_cell_angle_beta 108.80537998
_cell_angle_gamma 100.99190554
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.4498428085427038,
2.899678935256133,
-0.0775145600284087
],
[
-0.6319997518801826,
3.681695253537018,
3.5508844036870744
],
[
3.9914321650319713,
1.0743717574460114,
1.3957260216641463
],
[
0.9095896046090849,
1.856388075726896,
5.024124985379631
],
... | [
[
4.726293521119273,
0,
-1.6094567954595687
],
[
-1.3668611079674844,
4.756067010983029,
-1.0247432691892102
],
[
0,
0,
7.58081049
]
] | [
3,
3,
3,
3,
27,
27,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.457686 | 0 | 0.056716 | 2 | 2 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-1227206 | mp-1227206 | CaPbSe2 | # generated using pymatgen
data_CaPbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31994300
_cell_length_b 4.31994300
_cell_length_c 6.12844900
_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_CaPbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31994300
_cell_length_b 4.31994300
_cell_length_c 6.12844900
_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,
3.0642245
],
[
2.1599715,
2.1599715,
2.6452021837245074e-16
],
[
0,
0,
0
],
[
2.1599715,
2.1599715,
3.0642245000000004
]
] | [
[
4.319943,
0,
2.6452021837245074e-16
],
[
-2.6452021837245074e-16,
4.319943,
2.6452021837245074e-16
],
[
0,
0,
6.128449
]
] | [
20,
82,
34,
34
] | [
1,
1,
1
] | -1.517755 | 1.8377 | 0.009724 | 123 | 123 | [
"Ca",
"Pb",
"Se"
] |
mp-23875 | mp-23875 | CuH4(ClO)2 | # generated using pymatgen
data_CuH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89677300
_cell_length_b 7.45907700
_cell_length_c 8.06117200
_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_CuH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89677300
_cell_length_b 7.45907700
_cell_length_c 8.06117200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.28368369316091e-16,
3.7295385,
4.030586
],
[
0,
0,
0
],
[
0.496861938138,
0.639809788752,
5.547343878832
],
[
0.4968619381379999,
3.0897287112479996,
6.544414121168
],
[
3.3999110618619994,
6.819267211248,
2.5138281211680003
],
[
... | [
[
3.896773,
0,
2.3860852907269146e-16
],
[
-4.56736738632182e-16,
7.459077,
4.56736738632182e-16
],
[
0,
0,
8.061172
]
] | [
29,
29,
1,
1,
1,
1,
1,
1,
1,
1,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.119285 | 0.4873 | 0.040713 | 53 | 53 | [
"Cl",
"Cu",
"H",
"O"
] |
mp-755566 | mp-755566 | Li2CrO2 | # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51593788
_cell_length_b 6.32507048
_cell_length_c 5.86424375
_cell_angle_alpha 89.99973843
_cell_angle_beta 89.99960867
_cell_angle_gamma 78.28318474
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32507048
_cell_length_b 2.93212187
_cell_length_c 5.51593788
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.71681526
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.990589993661937,
2.932708299291147,
4.666106078830901
],
[
1.9906081567147025,
1.4660198877518331,
1.5035570936156792
],
[
1.9905831190206595,
0.0005395104249844625,
4.666069632737302
],
[
1.990604228712264,
4.398083120230498,
1.5035786487918894
],
... | [
[
5.401003684001454,
0,
1.1201472677383162
],
[
0.00003535273164864988,
5.864243749832327,
0.00002677178407842361
],
[
0,
0,
6.32507048
]
] | [
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3,
3,
3,
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.032863 | 1.4731 | 0.076374 | 12 | 12 | [
"Cr",
"Li",
"O"
] |
mp-567498 | mp-567498 | Rb2NaTmCl6 | # generated using pymatgen
data_Rb2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58039541
_cell_length_b 7.58039541
_cell_length_c 7.58039541
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.72029800
_cell_length_b 10.72029800
_cell_length_c 10.72029800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.5648149957909565,
4.642025200758922,
11.370593115000004
],
[
2.188271665263653,
1.547341733586309,
3.790197705
],
[
0,
0,
0
],
[
4.376543330527305,
3.0946834671726156,
7.580395410000001
],
[
5.436949143710755,
1.595043184549308,
9.41707... | [
[
6.5648149957909565,
0,
3.7901977050000015
],
[
2.188271665263652,
6.189366934345228,
3.790197705000001
],
[
0,
0,
7.58039541
]
] | [
37,
37,
11,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.468654 | 5.2006 | 0 | 225 | 225 | [
"Cl",
"Na",
"Rb",
"Tm"
] |
mp-568607 | mp-568607 | Al5Mo | # generated using pymatgen
data_Al5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91853316
_cell_length_b 4.91853316
_cell_length_c 8.87569800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001559
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al5Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91853316
_cell_length_b 4.91853316
_cell_length_c 8.87569800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8323139852063757,
1.4416105631676737,
5.734798156300226e-16
],
[
-1.626952015285219,
2.817964437327759,
8.875698
],
[
-0.7946380300788436,
4.259575000495432,
4.437849000000001
],
[
0,
0,
2.2189245
],
[
1.6269520152852184,
2.8179644373277584... | [
[
4.918532000983188,
0,
1.39330671854483e-15
],
[
-2.4592660004915943,
4.259575000495433,
3.0117329454470584e-16
],
[
0,
0,
8.875698
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42
] | [
1,
1,
1
] | -0.242579 | 0 | 0.040949 | 182 | 182 | [
"Al",
"Mo"
] |
mp-1223802 | mp-1223802 | Hf2Al3Zn | # generated using pymatgen
data_Hf2Al3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21311929
_cell_length_b 5.21311929
_cell_length_c 5.21311933
_cell_angle_alpha 61.00933162
_cell_angle_beta 61.00933162
_cell_angle_gamma 61.00933668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2Al3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29244782
_cell_length_b 5.29244782
_cell_length_c 12.67120776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.269045914476025,
1.6169016597223758,
3.851358657307571
],
[
3.7794367027553366,
2.693192516957919,
6.415016184572915
],
[
2.279954216354051,
7.113302716800385e-18,
6.476433207970121
],
[
0.7442870922616295,
2.1550470883401474,
1.263313877970122
],
... | [
[
4.559908432708102,
0,
2.5266277559402432
],
[
1.488574184523259,
4.310094176680295,
2.5266277559402437
],
[
0,
0,
5.21311933
]
] | [
72,
72,
13,
13,
13,
30
] | [
1,
1,
1
] | -0.432987 | 0 | 0 | 166 | 166 | [
"Al",
"Hf",
"Zn"
] |
mp-1210556 | mp-1210556 | Lu5In4 | # generated using pymatgen
data_Lu5In4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07999806
_cell_length_b 9.07999806
_cell_length_c 6.59232100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu5In4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07999806
_cell_length_b 9.07999806
_cell_length_c 6.59232100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2961605000000023,
5.242339302523914,
3.75133947409327e-8
],
[
3.296160500000001,
2.621169651261957,
4.539999048756698
],
[
6.592321000000001,
2.621169651261957,
4.539999048756698
],
[
6.592321000000002,
5.242339302523914,
3.75133947409327e-8
],
[
... | [
[
6.592321,
0,
4.0366324058009394e-16
],
[
3.010598424419638e-15,
7.863508953785869,
-4.539998973729907
],
[
0,
0,
9.07999806
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
49,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.380878 | 0 | 0 | 193 | 193 | [
"In",
"Lu"
] |
mp-975198 | mp-975198 | RbTl3 | # generated using pymatgen
data_RbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82372721
_cell_length_b 5.82372721
_cell_length_c 5.82372721
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23599400
_cell_length_b 8.23599400
_cell_length_c 8.23599400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
0,
0,
0
],
[
5.043495708570675,
3.5662900164155737,
8.735590815
],
[
1.6811652361902265,
1.1887633388051901,
2.911863605000001
],
[
3.3623304723804504,
2.377526677610382,
5.8237272099999995
]
] | [
[
5.043495708570673,
0,
2.9118636049999997
],
[
1.6811652361902254,
4.755053355220765,
2.9118636049999993
],
[
0,
0,
5.82372721
]
] | [
37,
81,
81,
81
] | [
1,
1,
1
] | -0.011966 | 0 | 0.070918 | 225 | 225 | [
"Rb",
"Tl"
] |
mvc-8085 | mvc-8085 | ZnCu(GeO3)2 | # generated using pymatgen
data_ZnCu(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03828579
_cell_length_b 7.03828579
_cell_length_c 5.40642753
_cell_angle_alpha 74.81138959
_cell_angle_beta 74.81138959
_cell_angle_gamma 86.09152152
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZnCu(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28728200
_cell_length_b 9.60841800
_cell_length_c 5.40642753
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.00830572
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.270979276806258,
5.179823837343523,
3.0991774399853376
],
[
1.7271089320496027,
1.612603839650507,
5.835328135612942
],
[
4.103743221192212,
0.7269731569856401,
7.398697626692074
],
[
2.89434498766365,
6.065454520008391,
1.5358079489062053
],
[
... | [
[
5.217573419821664,
0,
1.4164696417192881
],
[
1.7805147890341968,
6.792427676994031,
0.4797501438789899
],
[
0,
0,
7.03828579
]
] | [
30,
30,
29,
29,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.750865 | 0 | 0.061629 | 15 | 15 | [
"Cu",
"Ge",
"O",
"Zn"
] |
mp-30133 | mp-30133 | Ba(CuTe)2 | # generated using pymatgen
data_Ba(CuTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46979400
_cell_length_b 10.13981300
_cell_length_c 11.55934500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(CuTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46979400
_cell_length_b 10.13981300
_cell_length_c 11.55934500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.3523455,
2.6140437914,
7.8389466930600005
],
[
1.1174484999999996,
7.5257692086,
3.720398306940001
],
[
3.3523454999999998,
7.6839502914,
9.500070806940002
],
[
1.1174484999999998,
2.4558627086,
2.0592741930600003
],
[
1.1174484999999996,
5... | [
[
4.469794,
0,
2.7369594574740225e-16
],
[
-6.208844767201361e-16,
10.139813,
6.208844767201361e-16
],
[
0,
0,
11.559345
]
] | [
56,
56,
56,
56,
29,
29,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.892812 | 1.1894 | 0.019402 | 62 | 62 | [
"Ba",
"Cu",
"Te"
] |
mp-20125 | mp-20125 | GdSi2 | # generated using pymatgen
data_GdSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08124898
_cell_length_b 4.08124898
_cell_length_c 4.03655400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998345
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08124898
_cell_length_b 4.08124898
_cell_length_c 4.03655400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.018277,
1.1781552950958754,
2.0406241496875253
],
[
2.0182770000000003,
2.3563105901917507,
-6.80624950327377e-7
]
] | [
[
4.036554,
0,
2.4716764678427223e-16
],
[
1.3531945455837332e-15,
3.5344658852876254,
-2.040625510937425
],
[
0,
0,
4.08124898
]
] | [
64,
14,
14
] | [
1,
1,
1
] | -0.521194 | 0 | 0.02948 | 191 | 191 | [
"Gd",
"Si"
] |
mp-862747 | mp-862747 | Sr2PtAu | # generated using pymatgen
data_Sr2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32642466
_cell_length_b 5.32642466
_cell_length_c 5.32642466
_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_Sr2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53270199
_cell_length_b 7.53270199
_cell_length_c 7.53270199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.61281906690389,
3.261755642594345,
7.989636989999999
],
[
1.5376063556346307,
1.0872518808647824,
2.6632123300000017
],
[
0,
0,
0
],
[
3.0752127112692604,
2.174503761729563,
5.326424659999999
]
] | [
[
4.612819066903891,
0,
2.6632123299999995
],
[
1.5376063556346296,
4.349007523459126,
2.6632123299999995
],
[
0,
0,
5.32642466
]
] | [
38,
38,
78,
79
] | [
1,
1,
1
] | -0.745484 | 0 | 0.059337 | 225 | 225 | [
"Sr",
"Pt",
"Au"
] |
mp-1189230 | mp-1189230 | Ca3Tl5 | # generated using pymatgen
data_Ca3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70059052
_cell_length_b 6.70059052
_cell_length_c 10.87177700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.31240323
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31380800
_cell_length_b 10.51057800
_cell_length_c 10.87177700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.44195899913380704,
0.5587384906630622,
8.15383275
],
[
4.715750848498993,
5.96180079282796,
2.717944250000001
],
[
4.341037030195159,
1.866393520731486,
10.871777
],
[
4.341037030195159,
1.866393520731486,
5.4358885
],
[
0.8166728174376403,
... | [
[
6.70059052,
0,
4.10292836635755e-16
],
[
-1.5428806723672013,
6.520539283491022,
4.10292836635755e-16
],
[
0,
0,
10.871777
]
] | [
20,
20,
20,
20,
20,
20,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.3365 | 0 | 0.009555 | 63 | 63 | [
"Ca",
"Tl"
] |
mp-675769 | mp-675769 | Ce(Mo3Se4)2 | # generated using pymatgen
data_Ce(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79894586
_cell_length_b 6.79894586
_cell_length_c 6.79894590
_cell_angle_alpha 88.91821845
_cell_angle_beta 88.91821845
_cell_angle_gamma 88.91821726
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.52396406
_cell_length_b 9.52396406
_cell_length_c 11.99638734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.905445878721216,
1.6010061079969211,
3.8936220100498047
],
[
3.861690602902204,
2.875280852866092,
1.7277831158785457
],
[
1.6718496672784595,
3.807749449105936,
2.9784377583485733
],
[
5.251844476165785,
2.988817503814631,
... | [
[
6.797734055498729,
0,
0.1283608893858352
],
[
0.12596008794551666,
6.796566952920567,
0.1283608893858352
],
[
0,
0,
6.7989459
]
] | [
58,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.970818 | 0.1846 | 0.022387 | 148 | 148 | [
"Ce",
"Mo",
"Se"
] |
mp-20669 | mp-20669 | Ca2In | # generated using pymatgen
data_Ca2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38430400
_cell_length_b 7.25991200
_cell_length_c 10.00689700
_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_Ca2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38430400
_cell_length_b 7.25991200
_cell_length_c 10.00689700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.038228,
3.380004489752,
7.987154944005001
],
[
1.3460759999999998,
3.879907510248,
2.019742055995
],
[
4.038228,
7.009960489751999,
7.023190555995001
],
[
1.346076,
0.249951510248,
2.9837064440050005
],
[
4.038228,
2.369700616008,
4.354... | [
[
5.384304,
0,
3.2969353296181455e-16
],
[
-4.44541399644573e-16,
7.259912,
4.44541399644573e-16
],
[
0,
0,
10.006897
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.362276 | 0 | 0.003728 | 62 | 62 | [
"Ca",
"In"
] |
mp-1226777 | mp-1226777 | CdAg2SnSe4 | # generated using pymatgen
data_CdAg2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36862600
_cell_length_b 7.13538700
_cell_length_c 7.53647425
_cell_angle_alpha 89.96705852
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CdAg2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13538700
_cell_length_b 4.36862600
_cell_length_c 7.53647425
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03294148
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-5.083390893522299e-17,
0.8301807340796634,
6.250136256094881
],
[
2.184313,
0.8426177115651237,
2.5540454130987564
],
[
2.1843129999999995,
4.574374548084547,
5.082778858848551
],
[
-2.775332106615045e-16,
4.5324612917738225,
1.1606228321670449
],
[... | [
[
4.368626,
0,
2.6750119237859523e-16
],
[
-4.369163702993888e-16,
7.135385820688659,
0.0041023998137539215
],
[
0,
0,
7.53647425
]
] | [
48,
47,
47,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.532448 | 0 | 0.0388 | 6 | 6 | [
"Ag",
"Cd",
"Se",
"Sn"
] |
mp-1222124 | mp-1222124 | Mg3ZnO4 | # generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02618900
_cell_length_b 3.02618900
_cell_length_c 8.55323600
_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_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02618900
_cell_length_b 3.02618900
_cell_length_c 8.55323600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5130945,
1.5130945,
6.41860489148
],
[
0,
0,
4.276618
],
[
1.5130945,
1.5130945,
2.1346311085200003
],
[
0,
0,
0
],
[
0,
0,
2.1646529668800003
],
[
1.5130945,
1.5130945,
1.8530063362324648e-16
],
[
0,
0,
... | [
[
3.026189,
0,
1.8530063362324648e-16
],
[
-1.8530063362324648e-16,
3.026189,
1.8530063362324648e-16
],
[
0,
0,
8.553236
]
] | [
12,
12,
12,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.703308 | 0 | 0.034441 | 123 | 123 | [
"Mg",
"O",
"Zn"
] |
mp-770632 | mp-770632 | Li3CrO4 | # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40227000
_cell_length_b 5.46326000
_cell_length_c 5.02553401
_cell_angle_alpha 89.99673362
_cell_angle_beta 89.99590090
_cell_angle_gamma 90.00012551
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02553401
_cell_length_b 5.46326000
_cell_length_c 6.40227000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.462672079861096,
4.590897562248654,
0.00022467542873446598
],
[
4.981216754564053,
3.650823489058555,
1.5811040522098243
],
[
2.468825942994737,
1.8123818694504834,
1.620556727607855
],
[
4.975480212669782,
0.8721602882406239,
3.20164012603245
],
[... | [
[
5.0255339971387265,
0,
0.00035954073088496517
],
[
-0.00031145631393661276,
5.4632599911089486,
0.00001196761381879648
],
[
0,
0,
6.40227
]
] | [
3,
3,
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.18016 | 1.1252 | 0 | 31 | 31 | [
"Cr",
"Li",
"O"
] |
mp-1103032 | mp-1103032 | HoAlPt | # generated using pymatgen
data_HoAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42079100
_cell_length_b 6.87540500
_cell_length_c 7.74118800
_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_HoAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42079100
_cell_length_b 6.87540500
_cell_length_c 7.74118800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.10519775,
0.21878913791000001,
5.267073350448
],
[
1.1051977499999999,
3.65649163791,
6.344708649552
],
[
3.3155932499999996,
6.65661586209,
2.4741146495520008
],
[
3.31559325,
3.21891336209,
1.3964793504480004
],
[
1.10519775,
0.9990651005... | [
[
4.420791,
0,
2.7069537739247134e-16
],
[
-4.209971363045854e-16,
6.875405,
4.209971363045854e-16
],
[
0,
0,
7.741188
]
] | [
67,
67,
67,
67,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.161146 | 0 | 0 | 62 | 62 | [
"Al",
"Ho",
"Pt"
] |
mp-867756 | mp-867756 | Sc2CuAu | # generated using pymatgen
data_Sc2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72747128
_cell_length_b 4.72747128
_cell_length_c 4.72747128
_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_Sc2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68565400
_cell_length_b 6.68565400
_cell_length_c 6.68565400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.0941102241413345,
2.8949731024155145,
7.0912069199999985
],
[
1.3647034080471117,
0.9649910341385044,
2.3637356399999994
],
[
0,
0,
0
],
[
2.729406816094223,
1.9299820682770101,
4.72747128
]
] | [
[
4.094110224141336,
0,
2.3637356400000002
],
[
1.364703408047111,
3.8599641365540194,
2.36373564
],
[
0,
0,
4.727471279999999
]
] | [
21,
21,
29,
79
] | [
1,
1,
1
] | -0.543753 | 0 | 0.000695 | 225 | 225 | [
"Sc",
"Cu",
"Au"
] |
mp-1184967 | mp-1184967 | Li2PbAu | # generated using pymatgen
data_Li2PbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67742933
_cell_length_b 4.67742933
_cell_length_c 4.67742933
_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_Li2PbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61488400
_cell_length_b 6.61488400
_cell_length_c 6.61488400
_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
],
[
2.700515082790951,
1.9095525277380319,
4.677429329999999
],
[
1.3502575413954756,
0.9547762638690159,
2.3387146649999995
],
[
4.050772624186427,
2.864328791607048,
7.016143994999999
]
] | [
[
4.050772624186426,
0,
2.3387146649999995
],
[
1.3502575413954765,
3.8191050554760637,
2.3387146649999995
],
[
0,
0,
4.67742933
]
] | [
3,
3,
82,
79
] | [
1,
1,
1
] | -0.385855 | 0 | 0.024356 | 225 | 225 | [
"Au",
"Li",
"Pb"
] |
mp-1219894 | mp-1219894 | Pr2InAg | # generated using pymatgen
data_Pr2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81239300
_cell_length_b 3.81239300
_cell_length_c 7.86814000
_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_Pr2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81239300
_cell_length_b 3.81239300
_cell_length_c 7.86814000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9061964999999998,
1.9061965,
1.9034604288000003
],
[
1.9061964999999998,
1.9061965,
5.9646795712000005
],
[
0,
0,
3.93407
],
[
0,
0,
0
]
] | [
[
3.812393,
0,
2.3344174422708876e-16
],
[
-2.3344174422708876e-16,
3.812393,
2.3344174422708876e-16
],
[
0,
0,
7.86814
]
] | [
59,
59,
49,
47
] | [
1,
1,
1
] | -0.367524 | 0 | 0 | 123 | 123 | [
"Ag",
"In",
"Pr"
] |
mp-1185577 | mp-1185577 | CsHg3 | # generated using pymatgen
data_CsHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84593746
_cell_length_b 7.84593746
_cell_length_c 5.92065500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84593746
_cell_length_b 7.84593746
_cell_length_c 5.92065500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4801637500000018,
4.5298543127208655,
-3.605175667599203e-7
],
[
4.440491250000001,
2.2649271563604327,
3.9229685497412174
],
[
4.440491250000003,
5.839584679720787,
-2.2685199003772722
],
[
4.440491250000001,
1.910393578721021,
-1.5204251492274744e-7
... | [
[
5.920655,
0,
3.6253555973028863e-16
],
[
2.6014287648573526e-15,
6.794781469081297,
-3.92296927077635
],
[
0,
0,
7.84593746
]
] | [
55,
55,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.225771 | 0 | 0.007587 | 194 | 194 | [
"Cs",
"Hg"
] |
mp-1219487 | mp-1219487 | SbTePt | # generated using pymatgen
data_SbTePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65008000
_cell_length_b 6.65008000
_cell_length_c 6.65008000
_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_SbTePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65008000
_cell_length_b 6.65008000
_cell_length_c 6.65008000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8557655447999997,
5.794314455199999,
2.4692744552000003
],
[
5.794314455199999,
2.4692744552,
0.8557655448000004
],
[
2.4692744552,
0.8557655448,
5.794314455199999
],
[
4.1808055448,
4.1808055448,
4.180805544800001
],
[
5.80234775184,
0.847... | [
[
6.65008,
0,
4.071999593036915e-16
],
[
-4.071999593036915e-16,
6.65008,
4.071999593036915e-16
],
[
0,
0,
6.65008
]
] | [
51,
51,
51,
51,
52,
52,
52,
52,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.608193 | 0 | 0 | 198 | 198 | [
"Pt",
"Sb",
"Te"
] |
mp-4511 | mp-4511 | La2SO2 | # generated using pymatgen
data_La2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06414404
_cell_length_b 4.06414404
_cell_length_c 6.96245200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000072
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06414404
_cell_length_b 4.06414404
_cell_length_c 6.96245200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0409557657165555e-15,
2.3464346640313365,
1.5303260622440007
],
[
2.032071997885375,
1.1732173320156682,
5.432125937756001
],
[
0,
0,
3.481226
],
[
1.0409557657165555e-15,
2.3464346640313365,
6.070081489612001
],
[
2.032071997885375,
1.1732... | [
[
4.064143995770748,
0,
1.151278294684083e-15
],
[
-2.032071997885373,
3.519651996047006,
2.4885704949298963e-16
],
[
0,
0,
6.962452
]
] | [
57,
57,
16,
8,
8
] | [
1,
1,
1
] | -3.558541 | 3.0797 | 0 | 164 | 164 | [
"La",
"O",
"S"
] |
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