mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1077372 | [
"Cu",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
29,
29,
29,
29
] | 12 | 2 | [
[
0.9256750345230103,
0,
0.15906240046024323
],
[
0.07432495057582855,
0,
0.840937614440918
],
[
0.8405196666717529,
0.5,
0.43945181369781494
],
[
0.15948033332824707,
0.5,
0.5605481863021851
],
[
0.42567506432533264,
0.5,
0.159062400460243... | {
"a": 10.622865676879883,
"b": 3.2620058059692383,
"c": 8.149835586547852,
"alpha": 90,
"beta": 124.16624450683594,
"gamma": 90
} | 12 | Zr2Cu | hard_negative | false | null | 0 | 0.044238 | -0.089884 | true | [
"metallic"
] | null |
mp-1077791 | [
"Sc",
"Zr"
] | [
40,
40,
40,
40,
21,
21,
21,
21,
21,
21,
21,
21
] | 12 | 2 | [
[
0.5216928720474243,
0,
0.8084091544151306
],
[
0.9783071279525757,
0.5,
0.19159084558486938
],
[
0.021692879498004913,
0.5,
0.8084091544151306
],
[
0.4783071279525757,
0,
0.19159084558486938
],
[
0.6924394369125366,
0.5,
0.138007164001464... | {
"a": 11.918363571166992,
"b": 3.2901759147644043,
"c": 7.650579929351807,
"alpha": 90,
"beta": 103.4170150756836,
"gamma": 90
} | 12 | ZrSc2 | hard_negative | false | null | 0 | 0.003456 | -0.003399 | true | [
"metallic"
] | null |
mp-1077889 | [
"C",
"Ir"
] | [
77,
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.13529199361801147,
0,
0.2917270064353943
],
[
0.8647080063819885,
0,
0.7082729935646057
],
[
0.6352919936180115,
0.5,
0.2917270064353943
],
[
0.3647080063819885,
0.5,
0.7082729935646057
],
[
0.8166379928588867,
0,
0.21159499883651733
... | {
"a": 6.762164115905762,
"b": 2.7655301094055176,
"c": 7.836791515350342,
"alpha": 90,
"beta": 107.06539154052734,
"gamma": 90
} | 12 | IrC2 | hard_negative | false | null | 0 | 1.293225 | 1.293225 | true | [
"metallic"
] | null |
mp-1077948 | [
"Te",
"Pt"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
78,
78,
78,
78,
78,
78
] | 14 | 2 | [
[
0.8424810171127319,
0,
0.03685000166296959
],
[
0.6575189828872681,
0.5,
0.9631500244140625
],
[
0.6087610125541687,
0,
0.6721310019493103
],
[
0.8912389874458313,
0.5,
0.3278689980506897
],
[
0.34248098731040955,
0.5,
0.03685000166296959... | {
"a": 15.990265846252441,
"b": 4.679413795471191,
"c": 7.425857067108154,
"alpha": 90,
"beta": 97.04491424560547,
"gamma": 90
} | 12 | Te4Pt3 | hard_negative | false | null | 0 | 0.621392 | 0.188367 | true | [
"metallic"
] | null |
mp-1077978 | [
"Ti",
"Se"
] | [
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0,
0,
0
],
[
0.752486526966095,
0.5,
0.29647722840309143
],
[
0.747513473033905,
0,
0.7035227417945862
],
[
0.5,
0.5,
0
],
[
0.25248655676841736,
0,
0.29647722840309143
],
[
0.24751345813274384,
0.5,
0.7035227417945862
]... | {
"a": 13.627678871154785,
"b": 3.604609251022339,
"c": 6.477242469787598,
"alpha": 90,
"beta": 117.64979553222656,
"gamma": 90
} | 12 | Ti3Se4 | hard_negative | false | null | 0 | 0.012063 | -1.47137 | true | [
"metallic"
] | null |
mp-1078012 | [
"Cr",
"Te"
] | [
24,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 2 | [
[
0,
0,
0
],
[
0.2593325078487396,
0,
0.27714958786964417
],
[
0.24066750705242157,
0.5,
0.7228504419326782
],
[
0.5,
0.5,
0
],
[
0.7593324780464172,
0.5,
0.27714958786964417
],
[
0.7406675219535828,
0,
0.7228504419326782
... | {
"a": 14.25179386138916,
"b": 4.002589702606201,
"c": 6.983986854553223,
"alpha": 90,
"beta": 118.06587982177734,
"gamma": 90
} | 12 | Cr3Te4 | hard_negative | false | null | 0 | 0.014828 | -0.428507 | true | [
"metallic"
] | null |
mp-1078239 | [
"Br",
"W"
] | [
74,
74,
74,
74,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
[
0,
0.2930608093738556,
0
],
[
0,
0.706939160823822,
0
],
[
0.5,
0.793060839176178,
0
],
[
0.5,
0.20693917572498322,
0
],
[
0.5235170125961304,
0.7576048970222473,
0.3008371889591217
],
[
0.47648298740386963,
0.7576048970222473... | {
"a": 12.638334274291992,
"b": 6.926634788513184,
"c": 8.741661071777344,
"alpha": 90,
"beta": 130.6730499267578,
"gamma": 90
} | 12 | WBr4 | general_inorganic | false | null | 0.1963 | 0.010493 | -0.898332 | false | [
"halide"
] | null |
mp-1078331 | [
"Sb",
"Te"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.9791218638420105,
0,
0.2100866287946701
],
[
0.5208781361579895,
0.5,
0.7899133563041687
],
[
0.7366893887519836,
0.5,
0.17886808514595032
],
[
0.7633106112480164,
0,
0.8211319446563721
],
[
0.4791218936443329,
0.5,
0.2100866287946701
... | {
"a": 15.782227516174316,
"b": 4.259140491485596,
"c": 10.512140274047852,
"alpha": 90,
"beta": 95.45792388916016,
"gamma": 90
} | 12 | Sb2Te3 | hard_negative | false | null | 0 | 0.04034 | -0.34286 | true | [
"metallic"
] | null |
mp-1078708 | [
"Cl",
"Tc"
] | [
43,
43,
43,
43,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.5,
0.6416969895362854,
0
],
[
0.5,
0.3583030104637146,
0
],
[
0,
0.1416970044374466,
0
],
[
0,
0.8583030104637146,
0
],
[
0.24083800613880157,
0,
0.2527390122413635
],
[
0.7591620087623596,
0,
0.7472609877586365
],
[... | {
"a": 6.171202182769775,
"b": 9.680170059204102,
"c": 6.678625583648682,
"alpha": 90,
"beta": 107.53022766113281,
"gamma": 90
} | 12 | TcCl3 | hard_negative | false | null | 0 | 0.070925 | -0.77552 | true | [
"halide",
"metallic"
] | null |
mp-1078796 | [
"As",
"Eu"
] | [
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.6650862693786621,
0.5,
0.3314642608165741
],
[
0.3349137306213379,
0.5,
0.6685357689857483
],
[
0.16508625447750092,
0,
0.3314642608165741
],
[
0.8349137306213379,
0,
0.6685357689857483
],
[
0.9920215010643005,
0.5,
0.7796354293823242
... | {
"a": 9.393094062805176,
"b": 7.639887809753418,
"c": 5.762702941894531,
"alpha": 90,
"beta": 112.10875701904297,
"gamma": 90
} | 12 | EuAs3 | hard_negative | false | null | 0 | 0 | -0.61942 | true | [
"metallic"
] | null |
mp-1079143 | [
"Co",
"Ge"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0
],
[
0,
0.6910610198974609,
0.5
],
... | {
"a": 8.974587440490723,
"b": 7.3686299324035645,
"c": 4.411859512329102,
"alpha": 90,
"beta": 117.79212951660156,
"gamma": 90
} | 12 | CoGe | hard_negative | false | null | 0 | 0.665773 | 0.593298 | true | [
"metallic"
] | null |
mp-1079159 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.3359929919242859,
0.5,
0.15549799799919128
],
[
0.16400699317455292,
0,
0.8445019721984863
],
[
0.1596820056438446,
0.5,
0.3571920096874237
],
[
0.3403179943561554,
0,
0.6428080201148987
],
[
0.8359929919242859,
0,
0.15549799799919128
... | {
"a": 11.92147445678711,
"b": 2.837886095046997,
"c": 7.595661163330078,
"alpha": 90,
"beta": 113.83287048339844,
"gamma": 90
} | 12 | Ta2O3 | hard_negative | false | null | 0 | 0.216162 | -2.594951 | true | [
"oxide",
"metallic"
] | null |
mp-1079480 | [
"Ni",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28
] | 20 | 2 | [
[
0.6311662793159485,
0.5,
0.9987504482269287
],
[
0.8688337206840515,
0,
0.0012495799455791712
],
[
0.9026420712471008,
0.5,
0.32507818937301636
],
[
0.5973579287528992,
0,
0.6749218106269836
],
[
0.6447890996932983,
0.5,
0.364525854587554... | {
"a": 13.233755111694336,
"b": 3.660771131515503,
"c": 9.57457160949707,
"alpha": 90,
"beta": 105.09724426269531,
"gamma": 90
} | 12 | Tb3Ni2 | hard_negative | false | null | 0 | 0.011406 | -0.343988 | true | [
"metallic"
] | null |
mp-1079534 | [
"P",
"Eu"
] | [
63,
63,
63,
63,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0.6629924178123474,
0.5,
0.8527559041976929
],
[
0.3370075523853302,
0.5,
0.14724411070346832
],
[
0.1629924476146698,
0,
0.8527559041976929
],
[
0.8370075821876526,
0,
0.14724411070346832
],
[
0.14012178778648376,
0.7580349445343018,
0.3... | {
"a": 8.95618724822998,
"b": 7.240585803985596,
"c": 5.575366973876953,
"alpha": 90,
"beta": 112.86103820800781,
"gamma": 90
} | 12 | EuP3 | hard_negative | false | null | 0 | 0 | -0.793043 | true | [
"metallic"
] | null |
mp-1079776 | [
"Co",
"Hf"
] | [
72,
72,
72,
72,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 18 | 2 | [
[
0.10034999996423721,
0,
0.7681419849395752
],
[
0.899649977684021,
0,
0.2318580001592636
],
[
0.600350022315979,
0.5,
0.7681419849395752
],
[
0.3996500074863434,
0.5,
0.2318580001592636
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.75,
... | {
"a": 4.6688313484191895,
"b": 8.234809875488281,
"c": 6.263325214385986,
"alpha": 90,
"beta": 106.03857421875,
"gamma": 90
} | 12 | Hf2Co7 | hard_negative | false | null | 0 | 0.008022 | -0.222675 | true | [
"metallic"
] | null |
mp-1080203 | [
"N",
"Cu"
] | [
29,
29,
29,
29,
7,
7,
7,
7
] | 8 | 2 | [
[
0.8834760189056396,
0.5,
0.6607909798622131
],
[
0.6165239810943604,
0,
0.3392089903354645
],
[
0.38347598910331726,
0,
0.6607909798622131
],
[
0.11652400344610214,
0.5,
0.3392089903354645
],
[
0.9736679792404175,
0,
0.9003430008888245
... | {
"a": 5.252729892730713,
"b": 2.831629991531372,
"c": 6.106538772583008,
"alpha": 90,
"beta": 103.75599670410156,
"gamma": 90
} | 12 | CuN | hard_negative | false | null | 0 | 0.205545 | 0.205545 | true | [
"metallic"
] | null |
mp-1080321 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.20502300560474396,
0,
0.3044329881668091
],
[
0.29497700929641724,
0.5,
0.6955670118331909
],
[
0.1057090014219284,
0,
0.6962019801139832
],
[
0.3942910134792328,
0.5,
0.30379799008369446
],
[
0.7050229907035828,
0.5,
0.3044329881668091... | {
"a": 17.94841766357422,
"b": 5.656375885009766,
"c": 9.25650691986084,
"alpha": 90,
"beta": 107.13418579101562,
"gamma": 90
} | 12 | CeSe2 | general_inorganic | false | null | 0.6561 | 0.163209 | -1.775919 | false | null | null |
mp-1080367 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 72 | 2 | [
[
0.6478132605552673,
0.7562652826309204,
0.10703235864639282
],
[
0.6478132605552673,
0.24373473227024078,
0.10703235864639282
],
[
0.35218673944473267,
0.24373473227024078,
0.8929676413536072
],
[
0.35218673944473267,
0.7562652826309204,
0.89296764135360... | {
"a": 17.544475555419922,
"b": 25.688602447509766,
"c": 15.06584644317627,
"alpha": 90,
"beta": 105.50994110107422,
"gamma": 90
} | 12 | CeSe2 | general_inorganic | false | null | 0.972 | 0.546064 | -1.393064 | false | null | null |
mp-1080371 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
... | 168 | 2 | [
[
0.9484278559684753,
0.1866033673286438,
0.07038463652133942
],
[
0.9484278559684753,
0.8133966326713562,
0.07038463652133942
],
[
0.5515721440315247,
0.3133966326713562,
0.9296153783798218
],
[
0.5515721440315247,
0.6866033673286438,
0.9296153783798218
... | {
"a": 51.36713790893555,
"b": 14.397428512573242,
"c": 21.232948303222656,
"alpha": 90,
"beta": 105.93991088867188,
"gamma": 90
} | 12 | CeSe2 | general_inorganic | false | null | 0.991 | 0.545173 | -1.393955 | false | null | null |
mp-1080428 | [
"Br",
"Nb"
] | [
41,
41,
41,
41,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
[
0,
0.21610046923160553,
0
],
[
0,
0.7838995456695557,
0
],
[
0.5,
0.7161004543304443,
0
],
[
0.5,
0.2838995158672333,
0
],
[
0.2885885238647461,
0.5,
0.8244380354881287
],
[
0.7114114761352539,
0.5,
0.17556199431419373
]... | {
"a": 12.836854934692383,
"b": 7.221972942352295,
"c": 8.8790922164917,
"alpha": 90,
"beta": 131.0876007080078,
"gamma": 90
} | 12 | NbBr4 | general_inorganic | false | null | 0.8728 | 0 | -1.326321 | false | [
"halide"
] | null |
mp-1080523 | [
"Ni",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
28,
28,
28,
28
] | 20 | 2 | [
[
0.6313267350196838,
0.5,
0.9978378415107727
],
[
0.8686732649803162,
0,
0.0021621400956064463
],
[
0.9027751088142395,
0.5,
0.32618993520736694
],
[
0.5972248911857605,
0,
0.6738100647926331
],
[
0.6445396542549133,
0.5,
0.362862735986709... | {
"a": 13.152539253234863,
"b": 3.6081430912017822,
"c": 9.49925422668457,
"alpha": 90,
"beta": 104.97225189208984,
"gamma": 90
} | 12 | Ho3Ni2 | hard_negative | false | null | 0 | 0.005092 | -0.369261 | true | [
"metallic"
] | null |
mp-1080834 | [
"Na",
"As"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33,
33,
33
] | 18 | 2 | [
[
0.09960342943668365,
0,
0.38635754585266113
],
[
0.9003965854644775,
0,
0.6136424541473389
],
[
0.7549421191215515,
0,
0.1648402214050293
],
[
0.24505791068077087,
0,
0.8351597785949707
],
[
0,
0,
0
],
[
0.5996034145355225,
0.... | {
"a": 10.383268356323242,
"b": 4.5885009765625,
"c": 9.5872163772583,
"alpha": 90,
"beta": 110.26197814941406,
"gamma": 90
} | 12 | Na5As4 | hard_negative | false | null | 0 | 0 | -0.530444 | true | [
"metallic"
] | null |
mp-1080855 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 96 | 2 | [
[
0.9876376390457153,
0.3861673176288605,
0.6990153193473816
],
[
0.9876376390457153,
0.6138327121734619,
0.6990153193473816
],
[
0.012362334877252579,
0.6138327121734619,
0.3009846806526184
],
[
0.012362334877252579,
0.3861673176288605,
0.3009846806526184... | {
"a": 31.821517944335938,
"b": 22.890134811401367,
"c": 13.006837844848633,
"alpha": 90,
"beta": 101.82215881347656,
"gamma": 90
} | 12 | CeSe2 | general_inorganic | false | null | 0.9985 | 0.543884 | -1.395244 | false | null | null |
mp-1081 | [
"S",
"V"
] | [
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0,
0,
0
],
[
0.2577020227909088,
0,
0.31958654522895813
],
[
0.2422979772090912,
0.5,
0.6804134249687195
],
[
0.5,
0.5,
0
],
[
0.7577020525932312,
0.5,
0.31958654522895813
],
[
0.7422979474067688,
0,
0.6804134249687195
]... | {
"a": 12.675546646118164,
"b": 3.2658543586730957,
"c": 5.846512794494629,
"alpha": 90,
"beta": 115.29840087890625,
"gamma": 90
} | 12 | V3S4 | hard_negative | false | null | 0 | 0 | -1.357068 | true | [
"sulfide",
"metallic"
] | null |
mp-1091391 | [
"Ba",
"Tl"
] | [
56,
56,
56,
56,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 20 | 2 | [
[
0.17927472293376923,
0,
0.7103374004364014
],
[
0.8207252621650696,
0,
0.28966259956359863
],
[
0.6792747378349304,
0.5,
0.7103374004364014
],
[
0.32072529196739197,
0.5,
0.28966259956359863
],
[
0.9046584367752075,
0.5,
0.551751077175140... | {
"a": 12.67969036102295,
"b": 5.4106316566467285,
"c": 10.596373558044434,
"alpha": 90,
"beta": 116.35983276367188,
"gamma": 90
} | 12 | BaTl4 | hard_negative | false | null | 0 | 0 | -0.236276 | true | [
"metallic"
] | null |
mp-1092293 | [
"Pt",
"Bi"
] | [
83,
83,
83,
83,
78,
78
] | 6 | 2 | [
[
0.6605010032653809,
0,
0.26248499751091003
],
[
0.33949899673461914,
0,
0.7375149726867676
],
[
0.16050100326538086,
0.5,
0.26248499751091003
],
[
0.8394989967346191,
0.5,
0.7375149726867676
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 6.710182189941406,
"b": 4.196777820587158,
"c": 5.927049160003662,
"alpha": 90,
"beta": 91.84309387207031,
"gamma": 90
} | 12 | Bi2Pt | hard_negative | false | null | 0 | 0.049649 | -0.235672 | true | [
"metallic"
] | null |
mp-1094110 | [
"Cl",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 22 | 2 | [
[
0,
0,
0
],
[
0.5,
0.8330820202827454,
0
],
[
0.5,
0.6716499924659729,
0.5
],
[
0.5,
0.3283500075340271,
0.5
],
[
0.5,
0.16691799461841583,
0
],
[
0.5,
0.5,
0
],
[
0,
0.333081990480423,
0
],
[
0,
... | {
"a": 6.241963863372803,
"b": 10.333370208740234,
"c": 6.216544151306152,
"alpha": 90,
"beta": 111.05363464355469,
"gamma": 90
} | 12 | Ni5Cl6 | hard_negative | false | null | 0 | 0.331739 | -0.472942 | true | [
"halide",
"metallic"
] | null |
mp-1094132 | [
"Ga",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
0.37504151463508606,
0.12082048505544662,
0.26319724321365356
],
[
0.6249584555625916,
0.8791795372962952,
0.7368027567863464
],
[
0.6249584555625916,
0.12082048505544662,
0.7368027567863464
],
[
0.37504151463508606,
0.8791795372962952,
0.263197243213653... | {
"a": 8.347695350646973,
"b": 14.429047584533691,
"c": 6.290160179138184,
"alpha": 90,
"beta": 91.62896728515625,
"gamma": 90
} | 12 | Lu5Ga3 | hard_negative | false | null | 0 | 0.007011 | -0.593493 | true | [
"metallic"
] | null |
mp-1094135 | [
"Li",
"O"
] | [
3,
3,
3,
3,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.7483450174331665,
0.5
],
[
0,
0.2516550123691559,
0.5
],
[
0.5,
0.2483450025320053,
0.5
],
[
0.5,
0.7516549825668335,
0.5
],
[
0,
0.790149986743927,
0
],
[
0,
0.2098499983549118,
0
],
[
0.29060599207878113,
... | {
"a": 5.9996137619018555,
"b": 5.874536037445068,
"c": 4.14137077331543,
"alpha": 90,
"beta": 131.1101837158203,
"gamma": 90
} | 12 | LiO2 | hard_negative | true | 4 | 0 | 0.316867 | -0.809117 | true | [
"li",
"oxide",
"metallic"
] | null |
mp-1094152 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 84 | 2 | [
[
0.9285330176353455,
0,
0.8406774401664734
],
[
0.5714669823646545,
0.5,
0.1593225747346878
],
[
0.9376497864723206,
0,
0.08669944852590561
],
[
0.5623502135276794,
0.5,
0.9133005738258362
],
[
0.6306108832359314,
0,
0.2911016643047333
]... | {
"a": 42.377201080322266,
"b": 8.609271049499512,
"c": 20.436737060546875,
"alpha": 90,
"beta": 108.43537902832031,
"gamma": 90
} | 12 | CeSe2 | general_inorganic | false | null | 0.924 | 0.542987 | -1.396142 | false | null | null |
mp-1094168 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5167350172996521,
0,
0.7964509725570679
],
[
0.9832649827003479,
0.5,
0.20354899764060974
],
[
0.016735000535845757,
0.5,
0.7964509725570679
],
[
0.4832650125026703,
0,
0.20354899764060974
],
[
0.7965940237045288,
0,
0.8568789958953857
... | {
"a": 13.384504318237305,
"b": 3.3499178886413574,
"c": 7.707193851470947,
"alpha": 90,
"beta": 103.80147552490234,
"gamma": 90
} | 12 | LaMg2 | hard_negative | false | null | 0 | 0.078869 | -0.027982 | true | [
"metallic"
] | null |
mp-1094177 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8542969822883606,
0,
0.44342198967933655
],
[
0.6457030177116394,
0.5,
0.5565779805183411
],
[
0.8329319953918457,
0,
0.9027100205421448
],
[
0.6670680046081543,
0.5,
0.09729000180959702
],
[
0.354297012090683,
0.5,
0.44342198967933655
... | {
"a": 13.232000350952148,
"b": 3.9334681034088135,
"c": 7.968288421630859,
"alpha": 90,
"beta": 106.58354187011719,
"gamma": 90
} | 12 | La2Mg | hard_negative | false | null | 0 | 0.033791 | -0.033412 | true | [
"metallic"
] | null |
mp-1094206 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.6389880180358887,
0,
0.529308021068573
],
[
0.8610119819641113,
0.5,
0.4706920087337494
],
[
0.13898800313472748,
0.5,
0.529308021068573
],
[
0.3610120117664337,
0,
0.4706920087337494
],
[
0.8017770051956177,
0.5,
0.8526870012283325
]... | {
"a": 12.884316444396973,
"b": 3.312746047973633,
"c": 7.507952690124512,
"alpha": 90,
"beta": 104.18412017822266,
"gamma": 90
} | 12 | MgSn2 | hard_negative | false | null | 0 | 0.081565 | -0.001985 | true | [
"metallic"
] | null |
mp-1094211 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50
] | 12 | 2 | [
[
0.8051159977912903,
0.5,
0.8625890016555786
],
[
0.525950014591217,
0.5,
0.8062899708747864
],
[
0.974049985408783,
0,
0.19370999932289124
],
[
0.6948840022087097,
0,
0.1374109983444214
],
[
0.3051159977912903,
0,
0.8625890016555786
],
... | {
"a": 11.752717971801758,
"b": 3.370029926300049,
"c": 7.670528411865234,
"alpha": 90,
"beta": 107.97334289550781,
"gamma": 90
} | 12 | Mg2Sn | hard_negative | false | null | 0 | 0.161062 | -0.006037 | true | [
"metallic"
] | null |
mp-1094274 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12,
12,
12
] | 8 | 2 | [
[
0.10135398805141449,
0.5,
0.32924821972846985
],
[
0.3986459970474243,
0,
0.6707517504692078
],
[
0.6013540029525757,
0,
0.32924821972846985
],
[
0.8986459970474243,
0.5,
0.6707517504692078
],
[
0.34552913904190063,
0.5,
0.127817973494529... | {
"a": 13.2052583694458,
"b": 3.9037206172943115,
"c": 6.138969898223877,
"alpha": 90,
"beta": 111.49323272705078,
"gamma": 90
} | 12 | SrMg | hard_negative | false | null | 0 | 0.072963 | 0.005342 | true | [
"metallic"
] | null |
mp-1094300 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8448929786682129,
0,
0.3746579885482788
],
[
0.6551070213317871,
0.5,
0.6253420114517212
],
[
0.3448930084705353,
0.5,
0.3746579885482788
],
[
0.15510700643062592,
0,
0.6253420114517212
],
[
0.645018994808197,
0.5,
0.022068999707698822
... | {
"a": 12.585113525390625,
"b": 3.5774359703063965,
"c": 8.99264907836914,
"alpha": 90,
"beta": 110.02618408203125,
"gamma": 90
} | 12 | SrMg2 | hard_negative | false | null | 0 | 0.120695 | 0.030534 | true | [
"metallic"
] | null |
mp-1094317 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12
] | 12 | 2 | [
[
0.1679176390171051,
0.5,
0.1311204433441162
],
[
0.4672500193119049,
0.5,
0.28704550862312317
],
[
0.0327499695122242,
0,
0.7129544615745544
],
[
0.3320823609828949,
0,
0.8688795566558838
],
[
0.6679176688194275,
0,
0.1311204433441162
]... | {
"a": 14.305588722229004,
"b": 4.014074325561523,
"c": 9.659063339233398,
"alpha": 90,
"beta": 110.91505432128906,
"gamma": 90
} | 12 | Sr2Mg | hard_negative | false | null | 0 | 0.057122 | 0.012041 | true | [
"metallic"
] | null |
mp-1094351 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0.6346020102500916,
0,
0.5219470262527466
],
[
0.8653979897499084,
0.5,
0.4780530035495758
],
[
0.13460199534893036,
0.5,
0.5219470262527466
],
[
0.36539798974990845,
0,
0.4780530035495758
],
[
0.8070200085639954,
0.5,
0.8714640140533447
... | {
"a": 10.847517967224121,
"b": 2.9003779888153076,
"c": 7.4359049797058105,
"alpha": 90,
"beta": 105.62892150878906,
"gamma": 90
} | 12 | MgTi2 | hard_negative | false | null | 0 | 0.071795 | 0.071795 | true | [
"metallic"
] | null |
mp-1094369 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22
] | 12 | 2 | [
[
0.6417319774627686,
0.5,
0.023132000118494034
],
[
0.5294280052185059,
0,
0.3119859993457794
],
[
0.9705719947814941,
0.5,
0.6880139708518982
],
[
0.8582680225372314,
0,
0.9768679738044739
],
[
0.14173200726509094,
0,
0.023132000118494034... | {
"a": 11.54659366607666,
"b": 2.96012806892395,
"c": 7.336381435394287,
"alpha": 90,
"beta": 102.91259002685547,
"gamma": 90
} | 12 | Mg2Ti | hard_negative | false | null | 0 | 0.155161 | 0.155161 | true | [
"metallic"
] | null |
mp-1094408 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8106669783592224,
0,
0.3603360056877136
],
[
0.6893330216407776,
0.5,
0.6396639943122864
],
[
0.3106670081615448,
0.5,
0.3603360056877136
],
[
0.1893330067396164,
0,
0.6396639943122864
],
[
0.634477972984314,
0.5,
0.02359900064766407
... | {
"a": 12.809253692626953,
"b": 3.3070480823516846,
"c": 7.822972297668457,
"alpha": 90,
"beta": 105.31298828125,
"gamma": 90
} | 12 | YMg2 | hard_negative | false | null | 0 | 0.10938 | 0.046256 | true | [
"metallic"
] | null |
mp-1094419 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8064810633659363,
0.5,
0.8643850088119507
],
[
0.5191678404808044,
0.5,
0.7808207869529724
],
[
0.9808321595191956,
0,
0.2191791832447052
],
[
0.6935189366340637,
0,
0.13561497628688812
],
[
0.3064810633659363,
0,
0.8643850088119507
]... | {
"a": 13.128999710083008,
"b": 3.643132448196411,
"c": 7.8417558670043945,
"alpha": 90,
"beta": 105.39338684082031,
"gamma": 90
} | 12 | Y2Mg | hard_negative | false | null | 0 | 0.06848 | 0.018895 | true | [
"metallic"
] | null |
mp-1094432 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.52565997838974,
0,
0.7946779727935791
],
[
0.97434002161026,
0.5,
0.2053219974040985
],
[
0.02566000074148178,
0.5,
0.7946779727935791
],
[
0.4743399918079376,
0,
0.2053219974040985
],
[
0.8025090098381042,
0,
0.8576459884643555
],
... | {
"a": 10.639289855957031,
"b": 2.945225954055786,
"c": 6.638134479522705,
"alpha": 90,
"beta": 104.76941680908203,
"gamma": 90
} | 12 | MgZn2 | hard_negative | false | null | 0 | 0.105723 | -0.024907 | true | [
"metallic"
] | null |
mp-1094452 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
12,
12,
12,
12
] | 8 | 2 | [
[
0.379366010427475,
0.5,
0.19787800312042236
],
[
0.12063399702310562,
0,
0.8021219968795776
],
[
0.8793659806251526,
0,
0.19787800312042236
],
[
0.6206340193748474,
0.5,
0.8021219968795776
],
[
0.1324390023946762,
0.5,
0.3031100034713745
... | {
"a": 12.441422462463379,
"b": 3.459536075592041,
"c": 5.758569717407227,
"alpha": 90,
"beta": 114.385986328125,
"gamma": 90
} | 12 | YMg | hard_negative | false | null | 0 | 0.08599 | 0.011612 | true | [
"metallic"
] | null |
mp-1094458 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30
] | 12 | 2 | [
[
0.8013650178909302,
0.5,
0.8445320129394531
],
[
0.5252640247344971,
0.5,
0.7814080119132996
],
[
0.9747359752655029,
0,
0.21859200298786163
],
[
0.6986349821090698,
0,
0.15546800196170807
],
[
0.3013649880886078,
0,
0.8445320129394531
... | {
"a": 11.601555824279785,
"b": 3.0637640953063965,
"c": 7.000765800476074,
"alpha": 90,
"beta": 105.88175964355469,
"gamma": 90
} | 12 | Mg2Zn | hard_negative | false | null | 0 | 0.080189 | 0.009353 | true | [
"metallic"
] | null |
mp-1094501 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22
] | 8 | 2 | [
[
0.12343399971723557,
0.5,
0.9528629779815674
],
[
0.37656599283218384,
0,
0.047136999666690826
],
[
0.6234340071678162,
0,
0.9528629779815674
],
[
0.8765659928321838,
0.5,
0.047136999666690826
],
[
0.36734700202941895,
0.5,
0.543043971061... | {
"a": 10.496419906616211,
"b": 2.989593982696533,
"c": 5.325833797454834,
"alpha": 90,
"beta": 113.74620056152344,
"gamma": 90
} | 12 | MgTi | hard_negative | false | null | 0 | 0.176343 | 0.176343 | true | [
"metallic"
] | null |
mp-1094505 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
30,
30,
30,
30
] | 8 | 2 | [
[
0.3922463655471802,
0.5,
0.17793504893779755
],
[
0.10775361955165863,
0,
0.8220649361610413
],
[
0.8922463655471802,
0,
0.17793504893779755
],
[
0.6077536344528198,
0.5,
0.8220649361610413
],
[
0.14654751121997833,
0.5,
0.341746896505355... | {
"a": 10.238740921020508,
"b": 3.0231263637542725,
"c": 4.831656455993652,
"alpha": 90,
"beta": 109.07270050048828,
"gamma": 90
} | 12 | MgZn | hard_negative | false | null | 0 | 0.071226 | -0.035028 | true | [
"metallic"
] | null |
mp-1094527 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0.6337500214576721,
0,
0.5062440037727356
],
[
0.8662499785423279,
0.5,
0.4937559962272644
],
[
0.13375000655651093,
0.5,
0.5062440037727356
],
[
0.36625000834465027,
0,
0.4937559962272644
],
[
0.7745680212974548,
0.5,
0.7949709892272949
... | {
"a": 12.568982124328613,
"b": 3.2175259590148926,
"c": 8.333266258239746,
"alpha": 90,
"beta": 106.09437561035156,
"gamma": 90
} | 12 | MgSb2 | hard_negative | false | null | 0 | 0.11734 | -0.120511 | true | [
"metallic"
] | null |
mp-1094553 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51
] | 12 | 2 | [
[
0.36549100279808044,
0.5,
0.9626479744911194
],
[
0.4484429955482483,
0,
0.6768990159034729
],
[
0.05155700072646141,
0.5,
0.3231010138988495
],
[
0.13450899720191956,
0,
0.037351999431848526
],
[
0.8654909729957581,
0,
0.9626479744911194... | {
"a": 11.746983528137207,
"b": 3.6563680171966553,
"c": 7.508101940155029,
"alpha": 90,
"beta": 113.77838134765625,
"gamma": 90
} | 12 | Mg2Sb | hard_negative | false | null | 0 | 0.160505 | -0.196272 | true | [
"metallic"
] | null |
mp-1094565 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
51,
51,
51,
51
] | 8 | 2 | [
[
0.8781489729881287,
0.5,
0.71076500415802
],
[
0.6218510270118713,
0,
0.28923499584198
],
[
0.37814900279045105,
0,
0.71076500415802
],
[
0.12185099720954895,
0.5,
0.28923499584198
],
[
0.6220380067825317,
0.5,
0.7810590267181396
],
[... | {
"a": 11.490041732788086,
"b": 3.201659917831421,
"c": 5.44657564163208,
"alpha": 90,
"beta": 96.28258514404297,
"gamma": 90
} | 12 | MgSb | hard_negative | false | null | 0 | 0.131609 | -0.225167 | true | [
"metallic"
] | null |
mp-1094568 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
12,
12,
12,
12
] | 8 | 2 | [
[
0.12518100440502167,
0.5,
0.2915950119495392
],
[
0.3748190104961395,
0,
0.7084050178527832
],
[
0.6251810193061829,
0,
0.2915950119495392
],
[
0.8748189806938171,
0.5,
0.7084050178527832
],
[
0.37632301449775696,
0.5,
0.20651699602603912... | {
"a": 11.394149780273438,
"b": 3.0881800651550293,
"c": 5.355206489562988,
"alpha": 90,
"beta": 117.18156433105469,
"gamma": 90
} | 12 | LiMg | hard_negative | true | 4 | 0 | 0.020893 | -0.03132 | true | [
"li",
"metallic"
] | null |
mp-1094600 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5277310013771057,
0,
0.8047249913215637
],
[
0.9722689986228943,
0.5,
0.19527499377727509
],
[
0.027730999514460564,
0.5,
0.8047249913215637
],
[
0.4722689986228943,
0,
0.19527499377727509
],
[
0.8082489967346191,
0,
0.8643919825553894
... | {
"a": 11.32742977142334,
"b": 3.2030460834503174,
"c": 7.377048969268799,
"alpha": 90,
"beta": 105.29138946533203,
"gamma": 90
} | 12 | LiMg2 | hard_negative | true | 4 | 0 | 0.027993 | -0.027758 | true | [
"li",
"metallic"
] | null |
mp-1094601 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12
] | 12 | 2 | [
[
0.806941032409668,
0,
0.3635852336883545
],
[
0.6421265006065369,
0.5,
0.03349824994802475
],
[
0.8578734993934631,
0,
0.966501772403717
],
[
0.693058967590332,
0.5,
0.6364147663116455
],
[
0.30694103240966797,
0.5,
0.3635852336883545
]... | {
"a": 11.28778076171875,
"b": 3.1084699630737305,
"c": 7.279644966125488,
"alpha": 90,
"beta": 106.60836029052734,
"gamma": 90
} | 12 | Li2Mg | hard_negative | true | 8 | 0 | 0.011002 | -0.023807 | true | [
"li",
"metallic"
] | null |
mp-1094619 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31
] | 12 | 2 | [
[
0.3575429916381836,
0.5,
0.9626910090446472
],
[
0.46736401319503784,
0,
0.6804500222206116
],
[
0.03263600170612335,
0.5,
0.3195500075817108
],
[
0.1424569934606552,
0,
0.03730899840593338
],
[
0.8575429916381836,
0,
0.9626910090446472
... | {
"a": 11.334708213806152,
"b": 3.0572540760040283,
"c": 7.634950637817383,
"alpha": 90,
"beta": 110.27471160888672,
"gamma": 90
} | 12 | Mg2Ga | hard_negative | false | null | 0 | 0.072897 | -0.043764 | true | [
"metallic"
] | null |
mp-1094621 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
31,
31,
31,
31
] | 8 | 2 | [
[
0.12230399996042252,
0.5,
0.2895070016384125
],
[
0.3776960074901581,
0,
0.7104930281639099
],
[
0.6223040223121643,
0,
0.2895070016384125
],
[
0.8776959776878357,
0.5,
0.7104930281639099
],
[
0.37442201375961304,
0.5,
0.21077899634838104... | {
"a": 11.17339038848877,
"b": 2.964898109436035,
"c": 5.0787858963012695,
"alpha": 90,
"beta": 112.20524597167969,
"gamma": 90
} | 12 | MgGa | hard_negative | false | null | 0 | 0.046648 | -0.086575 | true | [
"metallic"
] | null |
mp-1094624 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0.8111950159072876,
0,
0.35252299904823303
],
[
0.6888049840927124,
0.5,
0.6474769711494446
],
[
0.3111949861049652,
0.5,
0.35252299904823303
],
[
0.1888049989938736,
0,
0.6474769711494446
],
[
0.6341000199317932,
0.5,
0.02595400065183639... | {
"a": 10.761292457580566,
"b": 3.1792540550231934,
"c": 7.227689266204834,
"alpha": 90,
"beta": 109.49327850341797,
"gamma": 90
} | 12 | MgGa2 | hard_negative | false | null | 0 | 0.067186 | -0.052389 | true | [
"metallic"
] | null |
mp-1095187 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.33699101209640503,
0.5,
0.15463100373744965
],
[
0.16300900280475616,
0,
0.8453689813613892
],
[
0.15963399410247803,
0.5,
0.3577199876308441
],
[
0.340366005897522,
0,
0.6422799825668335
],
[
0.836991012096405,
0,
0.15463100373744965
... | {
"a": 11.83099365234375,
"b": 2.8713901042938232,
"c": 7.586874961853027,
"alpha": 90,
"beta": 112.33091735839844,
"gamma": 90
} | 12 | Nb2O3 | hard_negative | false | null | 0 | 0.081069 | -2.572572 | true | [
"oxide",
"metallic"
] | null |
mp-1095275 | [
"P",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0.8690159916877747,
0.5,
0.07798062264919281
],
[
0.6309840083122253,
0,
0.922019362449646
],
[
0.7580519914627075,
0.5,
0.20845229923725128
],
[
0.7419480085372925,
0,
0.7915477156639099
],
[
0.9309130311012268,
0,
0.40545177459716797
... | {
"a": 16.22011947631836,
"b": 3.633172035217285,
"c": 9.564897537231445,
"alpha": 90,
"beta": 106.18283081054688,
"gamma": 90
} | 12 | GeP | general_inorganic | false | null | 0.4889 | 0 | -0.00971 | false | null | null |
mp-1095302 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.30421072244644165,
0,
0.9121213555335999
],
[
0.6957892775535583,
0,
0.08787863701581955
],
[
0.11397530138492584,
0.5,
0.40488961338996887
],
[
0.8860247135162354,
0.5,
0.5951103568077087
],
[
0.8042107224464417,
0.5,
0.912121355533599... | {
"a": 16.794832229614258,
"b": 4.192490577697754,
"c": 12.384333610534668,
"alpha": 90,
"beta": 127.03250122070312,
"gamma": 90
} | 12 | BiSe2 | general_inorganic | false | null | 0.6721 | 0.021139 | -0.340592 | false | null | null |
mp-1095382 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0,
0
],
[
0.8054159879684448,
0.5,
0.18410100042819977
],
[
0.6945840120315552,
0,
0.8158990144729614
],
[
0.6106380224227905,
0.5,
0.4153069853782654
],
[
0.8893619775772095,
0,
0.5846930146217346
],
[
0.5,
0.5,
0
],... | {
"a": 9.747841835021973,
"b": 2.9142398834228516,
"c": 8.883098602294922,
"alpha": 90,
"beta": 105.25797271728516,
"gamma": 90
} | 12 | Fe5O7 | hard_negative | false | null | 0 | 0.169525 | -1.499971 | true | [
"oxide",
"metallic"
] | null |
mp-1095508 | [
"S",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0,
0,
0
],
[
0.11141936480998993,
0,
0.42147573828697205
],
[
0.3885806202888489,
0.5,
0.5785242319107056
],
[
0.30010631680488586,
0,
0.1875477433204651
],
[
0.19989369809627533,
0.5,
0.8124522566795349
],
[
0.5,
0.5,
0
... | {
"a": 12.666142463684082,
"b": 3.7531964778900146,
"c": 11.486517906188965,
"alpha": 90,
"beta": 104.56439971923828,
"gamma": 90
} | 12 | Er5S7 | hard_negative | false | null | 0 | 0 | -2.357648 | true | [
"sulfide",
"metallic"
] | null |
mp-1095567 | [
"Mn",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
[
0.33059000968933105,
0,
0.9384530186653137
],
[
0.669409990310669,
0,
0.06154699996113777
],
[
0.6657059788703918,
0,
0.43651100993156433
],
[
0.33429399132728577,
0,
0.5634890198707581
],
[
0.830590009689331,
0.5,
0.9384530186653137
],... | {
"a": 8.721134185791016,
"b": 5.265100002288818,
"c": 8.342649459838867,
"alpha": 90,
"beta": 93.74137878417969,
"gamma": 90
} | 12 | ErMn2 | hard_negative | false | null | 0 | 0.06738 | -0.061921 | true | [
"metallic"
] | null |
mp-1095641 | [
"S",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0,
0,
0
],
[
0.11169147491455078,
0,
0.42133277654647827
],
[
0.3883085250854492,
0.5,
0.5786672234535217
],
[
0.3005037307739258,
0,
0.1883985698223114
],
[
0.1994962841272354,
0.5,
0.8116014003753662
],
[
0.5,
0.5,
0
]... | {
"a": 12.885734558105469,
"b": 3.818376302719116,
"c": 11.627578735351562,
"alpha": 90,
"beta": 104.72455596923828,
"gamma": 90
} | 12 | Tb5S7 | hard_negative | false | null | 0 | 0 | -2.386664 | true | [
"sulfide",
"metallic"
] | null |
mp-1096769 | [
"Cl",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 28 | 2 | [
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0
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"alpha": 90,
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"gamma": 90
} | 12 | Ni3Cl4 | hard_negative | false | null | 0 | 0.267041 | -0.575958 | true | [
"halide",
"metallic"
] | null |
mp-1096803 | [
"O",
"Mg"
] | [
12,
12,
8,
8,
8,
8
] | 6 | 2 | [
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0
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"alpha": 90,
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"gamma": 90
} | 12 | MgO2 | hard_negative | false | null | 0 | 0.540429 | -1.485111 | true | [
"oxide",
"metallic"
] | null |
mp-1096898 | [
"N",
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7,
7,
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7,
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7,
7,
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] | 30 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | Cr3N2 | hard_negative | false | null | 0 | 0.064681 | -0.534668 | true | [
"metallic"
] | null |
mp-1096906 | [
"N",
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... | 96 | 2 | [
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[
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0.3870689868927002,
0.3022550046443939... | {
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"alpha": 90,
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} | 12 | CrN2 | hard_negative | false | null | 0 | 0.377968 | -0.12149 | true | [
"metallic"
] | null |
mp-1096911 | [
"N",
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7,
7,
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7,
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7,
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7,... | 132 | 2 | [
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[
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"alpha": 90,
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} | 12 | CrN2 | hard_negative | false | null | 0.0005 | 0.37004 | -0.129418 | false | null | null |
mp-1096912 | [
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... | 84 | 2 | [
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[
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"alpha": 90,
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} | 12 | CrN2 | hard_negative | false | null | 0 | 0.389028 | -0.11043 | true | [
"metallic"
] | null |
mp-1096966 | [
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... | 168 | 2 | [
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[
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... | {
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} | 12 | CrN2 | hard_negative | false | null | 0 | 0.37338 | -0.126078 | true | [
"metallic"
] | null |
mp-1097873 | [
"B",
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] | [
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60,
5,
5,
5,
5,
5,
5,
5,
5
] | 10 | 2 | [
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[
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"alpha": 90,
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} | 12 | NdB4 | hard_negative | false | null | 0 | 0.791985 | 0.160348 | true | [
"metallic"
] | null |
mp-1100449 | [
"Mg",
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] | [
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12,
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12,
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12,
14,
14,
14,
14
] | 10 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 12 | Mg3Si2 | hard_negative | false | null | 0 | 0.127369 | 0.02963 | true | [
"metallic"
] | null |
mp-1100908 | [
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... | {
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"alpha": 90,
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} | 12 | VO2 | general_inorganic | false | null | 0.648 | 0.067097 | -2.455371 | false | [
"oxide"
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mp-1100983 | [
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] | 42 | 2 | [
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | U2O5 | hard_negative | false | null | 0 | 0.180821 | -3.537594 | true | [
"oxide",
"metallic"
] | null |
mp-1101099 | [
"S",
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22,
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22,
16,
16,
16,
16,
16,
16,
16,
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16,
16,
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16
] | 20 | 2 | [
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[
... | {
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"alpha": 90,
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} | 12 | Ti2S3 | hard_negative | false | null | 0 | 0 | -1.706255 | true | [
"sulfide",
"metallic"
] | null |
mp-1101178 | [
"N",
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] | 24 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 12 | WN2 | general_inorganic | false | null | 0.4841 | 0.124126 | -0.340295 | false | null | null |
mp-1101301 | [
"O",
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
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] | 16 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 12 | TeO3 | general_inorganic | false | null | 2.1595 | 0 | -1.341681 | false | [
"oxide"
] | null |
mp-1101463 | [
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... | {
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"alpha": 90,
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} | 12 | Ti11O14 | hard_negative | false | null | 0 | 0.047985 | -3.097261 | true | [
"oxide",
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] | null |
mp-1101787 | [
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14,
14,
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14
] | 24 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 12 | LaSi5 | hard_negative | false | null | 0 | 0.186067 | -0.168052 | true | [
"metallic"
] | null |
mp-1102510 | [
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[
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... | {
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"alpha": 90,
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} | 12 | Ho5S7 | hard_negative | false | null | 0 | 0 | -2.369066 | true | [
"sulfide",
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] | null |
mp-1102847 | [
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... | {
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"alpha": 90,
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} | 12 | Tm5S7 | hard_negative | false | null | 0 | 0.006441 | -2.355825 | true | [
"sulfide",
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] | null |
mp-1103057 | [
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] | 24 | 2 | [
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],
[
0.2728922367095947,
0.5,
0.29275253415107727
],
[
0.7271077632904053,
0.5,
0.7072474956512451
],
[
0.5,
0.31265392899513245,
0.5
],
[
... | {
"a": 5.541388988494873,
"b": 7.721212387084961,
"c": 8.493340492248535,
"alpha": 90,
"beta": 97.98729705810547,
"gamma": 90
} | 12 | GePd5 | hard_negative | false | null | 0 | 0 | -0.318895 | true | [
"metallic"
] | null |
mp-1103125 | [
"S",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0,
0,
0
],
[
0.11169183254241943,
0,
0.4214216470718384
],
[
0.38830816745758057,
0.5,
0.5785783529281616
],
[
0.30044835805892944,
0,
0.18797016143798828
],
[
0.19955164194107056,
0.5,
0.8120298385620117
],
[
0.5,
0.5,
0
... | {
"a": 12.80929183959961,
"b": 3.797281503677368,
"c": 11.5811185836792,
"alpha": 90,
"beta": 104.6652603149414,
"gamma": 90
} | 12 | Dy5S7 | hard_negative | false | null | 0 | 0 | -2.379325 | true | [
"sulfide",
"metallic"
] | null |
mp-1104276 | [
"Ni",
"Er"
] | [
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 30 | 2 | [
[
0,
0,
0
],
[
0.13222000002861023,
0,
0.3554289937019348
],
[
0.8677800297737122,
0,
0.6445710062980652
],
[
0.5,
0.5,
0
],
[
0.6322199702262878,
0.5,
0.3554289937019348
],
[
0.36777999997138977,
0.5,
0.6445710062980652
]... | {
"a": 4.82537841796875,
"b": 8.411999702453613,
"c": 10.147183418273926,
"alpha": 90,
"beta": 99.4731216430664,
"gamma": 90
} | 12 | ErNi4 | hard_negative | false | null | 0 | 0.00655 | -0.373791 | true | [
"metallic"
] | null |
mp-1104327 | [
"Cr",
"Se"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 26 | 2 | [
[
0,
0,
0
],
[
0.7302722334861755,
0,
0.9902858138084412
],
[
0.7697277665138245,
0.5,
0.009714160114526749
],
[
0,
0.27031585574150085,
0.5
],
[
0.5,
0.22968412935733795,
0.5
],
[
0.5,
0.5,
0
],
[
0.2302722185850143... | {
"a": 11.681975364685059,
"b": 7.247475624084473,
"c": 8.501684188842773,
"alpha": 90,
"beta": 132.31259155273438,
"gamma": 90
} | 12 | Cr5Se8 | hard_negative | false | null | 0 | 0 | -0.812293 | true | [
"metallic"
] | null |
mp-1104418 | [
"H",
"W"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
74,
74,
74,
74
] | 28 | 2 | [
[
0.5370889902114868,
0,
0.017090000212192535
],
[
0.4629110097885132,
0,
0.9829099774360657
],
[
0.05384700000286102,
0.5,
0.664788007736206
],
[
0.9461529850959778,
0.5,
0.33521199226379395
],
[
0.19072100520133972,
0,
0.7005559802055359
... | {
"a": 11.628527641296387,
"b": 3.0161800384521484,
"c": 7.081603050231934,
"alpha": 90,
"beta": 123.72071838378906,
"gamma": 90
} | 12 | H6W | hard_negative | false | null | 0 | 0.222003 | 0.222003 | true | [
"metallic"
] | null |
mp-1104558 | [
"Mo",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
42,
42,
42,
42,
42,
42
] | 26 | 2 | [
[
0.7369329929351807,
0.5,
0.8428909778594971
],
[
0.7630670070648193,
0,
0.15710900723934174
],
[
0.8611649870872498,
0,
0.8287060260772705
],
[
0.6388350129127502,
0.5,
0.17129400372505188
],
[
0.9714660048484802,
0.5,
0.7752879858016968
... | {
"a": 20.01789093017578,
"b": 4.906333923339844,
"c": 7.418640613555908,
"alpha": 90,
"beta": 97.89958190917969,
"gamma": 90
} | 12 | Bi10Mo3 | hard_negative | false | null | 0 | 0.348938 | 0.348938 | true | [
"metallic"
] | null |
mp-1105338 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.11645899713039398,
0,
0.3245599865913391
],
[
0.3835409879684448,
0.5,
0.6754400134086609
],
[
0.22041599452495575,
0,
0.7207130193710327
],
[
0.27958399057388306,
0.5,
0.2792870104312897
],
[
0.1724099963903427,
0,
0.020625000819563866... | {
"a": 16.519145965576172,
"b": 3.7626829147338867,
"c": 9.324102401733398,
"alpha": 90,
"beta": 101.30309295654297,
"gamma": 90
} | 12 | Ti3O7 | hard_negative | false | null | 0 | 0.271502 | -2.885748 | true | [
"oxide",
"metallic"
] | null |
mp-1105985 | [
"Mo",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 38 | 2 | [
[
0.018564000725746155,
0.5,
0.2361540049314499
],
[
0.48143601417541504,
0,
0.7638459801673889
],
[
0.2581450045108795,
0,
0.16232700645923615
],
[
0.24185499548912048,
0.5,
0.837673008441925
],
[
0.17380699515342712,
0.5,
0.15658000111579... | {
"a": 29.384275436401367,
"b": 4.94504976272583,
"c": 7.3545918464660645,
"alpha": 90,
"beta": 101.44627380371094,
"gamma": 90
} | 12 | Bi14Mo5 | hard_negative | false | null | 0 | 0.321488 | 0.321488 | true | [
"metallic"
] | null |
mp-11108 | [
"P",
"Sr"
] | [
38,
38,
38,
38,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0.837653636932373,
0.5,
0.14470666646957397
],
[
0.16234633326530457,
0.5,
0.855293333530426
],
[
0.33765366673469543,
0,
0.14470666646957397
],
[
0.662346363067627,
0,
0.855293333530426
],
[
0.5128968358039856,
0.5,
0.3124917447566986
... | {
"a": 9.192410469055176,
"b": 7.334258556365967,
"c": 5.75725793838501,
"alpha": 90,
"beta": 113.36415100097656,
"gamma": 90
} | 12 | SrP3 | hard_negative | false | null | 0.0001 | 0.004748 | -0.749927 | false | null | null |
mp-1120786 | [
"V",
"Bi"
] | [
23,
23,
23,
23,
83,
83,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0.3562319874763489,
0.5,
0.8170689940452576
],
[
0.6437680125236511,
0.5,
0.18293100595474243
],
[
0.8562319874763489,
0,
0.8170689940452576
],
[
0.14376799762248993,
0,
0.18293100595474243
],
[
0.09124100208282471,
0.5,
0.886280000209808... | {
"a": 10.74055004119873,
"b": 3.765765905380249,
"c": 8.437609672546387,
"alpha": 90,
"beta": 121.5445556640625,
"gamma": 90
} | 12 | VBi2 | hard_negative | false | null | 0 | 0.229278 | 0.229278 | true | [
"metallic"
] | null |
mp-1120821 | [
"V",
"Bi"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 28 | 2 | [
[
0.9399790167808533,
0.5,
0.3536210060119629
],
[
0.5600209832191467,
0,
0.6463789939880371
],
[
0.7091289758682251,
0.5,
0.15250299870967865
],
[
0.7908710241317749,
0,
0.8474969863891602
],
[
0.6367170214653015,
0,
0.47619399428367615
... | {
"a": 13.808208465576172,
"b": 4.24226188659668,
"c": 10.6251859664917,
"alpha": 90,
"beta": 109.82574462890625,
"gamma": 90
} | 12 | V4Bi3 | hard_negative | false | null | 0 | 0.258439 | 0.258439 | true | [
"metallic"
] | null |
mp-11329 | [
"P",
"W"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
74,
74,
74,
74
] | 12 | 2 | [
[
0.36178216338157654,
0.5,
0.9749961495399475
],
[
0.6382178664207458,
0.5,
0.025003880262374878
],
[
0.09978577494621277,
0.5,
0.40037772059440613
],
[
0.9002141952514648,
0.5,
0.5996223092079163
],
[
0.8617821335792542,
0,
0.974996149539... | {
"a": 8.478083610534668,
"b": 3.1905224323272705,
"c": 7.481522560119629,
"alpha": 90,
"beta": 119.32653045654297,
"gamma": 90
} | 12 | P2W | hard_negative | false | null | 0 | 0.023283 | -0.35822 | true | [
"metallic"
] | null |
mp-1147 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.5563024282455444,
0.5,
0.3608798086643219
],
[
0.9436975717544556,
0,
0.6391201615333557
],
[
0.6306027770042419,
0.5,
0.04453675076365471
],
[
0.8693972229957581,
0,
0.9554632306098938
],
[
0.7792048454284668,
0,
0.2631593346595764
]... | {
"a": 9.726244926452637,
"b": 3.8369550704956055,
"c": 9.314247131347656,
"alpha": 90,
"beta": 91.15515899658203,
"gamma": 90
} | 12 | Ti3O5 | hard_negative | false | null | 0 | 0.002191 | -3.379943 | true | [
"oxide",
"metallic"
] | null |
mp-11675 | [
"Nb",
"Te"
] | [
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 2 | [
[
0,
0,
0
],
[
0.36170101165771484,
0,
0.7103850245475769
],
[
0.13829898834228516,
0.5,
0.2896149456501007
],
[
0.5,
0.5,
0
],
[
0.8617010116577148,
0.5,
0.7103850245475769
],
[
0.6382989883422852,
0,
0.2896149456501007
]... | {
"a": 15.06776237487793,
"b": 3.700552463531494,
"c": 9.607357025146484,
"alpha": 90,
"beta": 111.451171875,
"gamma": 90
} | 12 | NbTe2 | hard_negative | false | null | 0 | 0 | -0.742439 | true | [
"metallic"
] | null |
mp-11687 | [
"V",
"Te"
] | [
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 2 | [
[
0,
0,
0
],
[
0.14705127477645874,
0.5,
0.30445706844329834
],
[
0.35294872522354126,
0,
0.6955429315567017
],
[
0.5,
0.5,
0
],
[
0.6470512747764587,
0,
0.30445706844329834
],
[
0.8529487252235413,
0.5,
0.6955429315567017
... | {
"a": 14.605448722839355,
"b": 3.808410882949829,
"c": 9.268830299377441,
"alpha": 90,
"beta": 109.43521881103516,
"gamma": 90
} | 12 | VTe2 | hard_negative | false | null | 0 | 0 | -0.607789 | true | [
"metallic"
] | null |
mp-11690 | [
"P",
"Tc"
] | [
43,
43,
43,
43,
43,
43,
43,
43,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 2 | [
[
0.8667160868644714,
0.5,
0.1455364227294922
],
[
0.13328388333320618,
0.5,
0.8544635772705078
],
[
0.750272810459137,
0.5,
0.3632345497608185
],
[
0.24972717463970184,
0.5,
0.6367654204368591
],
[
0.3667161166667938,
0,
0.1455364227294922... | {
"a": 12.333261489868164,
"b": 3.107997417449951,
"c": 9.007469177246094,
"alpha": 90,
"beta": 123.95054626464844,
"gamma": 90
} | 12 | Tc2P3 | hard_negative | false | null | 0 | 0.007011 | -0.584609 | true | [
"metallic"
] | null |
mp-11696 | [
"As",
"W"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
74,
74,
74,
74,
74,
74,
74,
74
] | 20 | 2 | [
[
0.8941680192947388,
0,
0.3685280680656433
],
[
0.10583200305700302,
0,
0.6314719319343567
],
[
0.08536958694458008,
0.5,
0.3134651184082031
],
[
0.9146304130554199,
0.5,
0.6865348815917969
],
[
0.6241660118103027,
0.5,
0.04545656964182854... | {
"a": 13.325901985168457,
"b": 3.3291542530059814,
"c": 9.6041259765625,
"alpha": 90,
"beta": 124.74710083007812,
"gamma": 90
} | 12 | As3W2 | hard_negative | false | null | 0 | 0 | -0.09277 | true | [
"metallic"
] | null |
mp-11697 | [
"Sb",
"Ta"
] | [
73,
73,
73,
73,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0.6511431336402893,
0.5,
0.1889900267124176
],
[
0.3488568663597107,
0.5,
0.8110100030899048
],
[
0.1511431187391281,
0,
0.1889900267124176
],
[
0.8488568663597107,
0,
0.8110100030899048
],
[
0.8517158031463623,
0,
0.46470004320144653
]... | {
"a": 10.275339126586914,
"b": 3.6977572441101074,
"c": 8.358004570007324,
"alpha": 90,
"beta": 120.52932739257812,
"gamma": 90
} | 12 | TaSb2 | hard_negative | false | null | 0 | 0 | -0.168086 | true | [
"metallic"
] | null |
mp-1173004 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0.5014020204544067,
0.2615930140018463,
0.23273499310016632
],
[
0.7460039854049683,
0.5,
0.720363974571228
],
[
0.5014020204544067,
0.7384070158004761,
0.23273499310016632
],
[
0.49859800934791565,
0.2615930140018463,
0.7672650218009949
],
[
0.4... | {
"a": 10.859773635864258,
"b": 6.194873809814453,
"c": 10.420066833496094,
"alpha": 90,
"beta": 111.34765625,
"gamma": 90
} | 12 | Mo3O8 | general_inorganic | false | null | 1.2265 | 0.253951 | -1.698087 | false | [
"oxide"
] | null |
mp-1173028 | [
"O",
"Nd"
] | [
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.8497440218925476,
0.5,
0.7051230072975159
],
[
0.6502559781074524,
0,
0.29487699270248413
],
[
0.3497439920902252,
0,
0.7051230072975159
],
[
0.1502559930086136,
0.5,
0.29487699270248413
],
[
0.7698349952697754,
0,
0.6869620084762573
... | {
"a": 11.452157974243164,
"b": 4.4649481773376465,
"c": 6.374096393585205,
"alpha": 90,
"beta": 104.6446304321289,
"gamma": 90
} | 12 | NdO3 | general_inorganic | false | null | 2.1102 | 0.175237 | -2.194506 | false | [
"oxide"
] | null |
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