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-1217149 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
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
] | 38 | 2 | [
[
0.5,
0.6632170081138611,
0.5
],
[
0.2280450016260147,
0.6686990261077881,
0.7428159713745117
],
[
0,
0.6482430100440979,
0
],
[
0.7719550132751465,
0.6686990261077881,
0.2571839988231659
],
[
0.2719550132751465,
0.8313009738922119,
0.2571... | {
"a": 5.044069766998291,
"b": 8.932685852050781,
"c": 9.922410011291504,
"alpha": 90,
"beta": 101.81879425048828,
"gamma": 90
} | 12 | Ti9O10 | hard_negative | false | null | 0 | 0.244663 | -2.767368 | true | [
"oxide",
"metallic"
] | null |
mp-1217312 | [
"Te",
"I"
] | [
52,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.12354999780654907,
0,
0.8057209849357605
],
[
0.11823000013828278,
0.5,
0.28833499550819397
],
[
0.3764500021934509,
0.5,
0.1942790001630783
],
[
0.3817700147628784,
0,
0.7116649746894836
... | {
"a": 15.923582077026367,
"b": 4.369274139404297,
"c": 7.372615337371826,
"alpha": 90,
"beta": 115.09978485107422,
"gamma": 90
} | 12 | TeI4 | general_inorganic | false | null | 0.1278 | 0.102036 | -0.323106 | false | [
"halide"
] | null |
mp-1217739 | [
"Si",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44 | 2 | [
[
0.13369488716125488,
0.24673134088516235,
0.8717463612556458
],
[
0.8663051128387451,
0.24673134088516235,
0.12825365364551544
],
[
0.373385488986969,
0.5,
0.37343236804008484
],
[
0.626614511013031,
0.5,
0.6265676617622375
],
[
0.133694887161254... | {
"a": 8.178242683410645,
"b": 7.988349914550781,
"c": 13.558297157287598,
"alpha": 90,
"beta": 91.22654724121094,
"gamma": 90
} | 12 | Tb4Si7 | hard_negative | false | null | 0 | 0.009903 | -0.656159 | true | [
"metallic"
] | null |
mp-1217971 | [
"H",
"Ta"
] | [
73,
73,
73,
73,
1,
1
] | 6 | 2 | [
[
0.7663562893867493,
0,
0.73743736743927
],
[
0.23364374041557312,
0,
0.26256263256073
],
[
0.2663562595844269,
0.5,
0.73743736743927
],
[
0.7336437106132507,
0.5,
0.26256263256073
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.851002216339111,
"b": 3.2483110427856445,
"c": 4.883884906768799,
"alpha": 90,
"beta": 96.98485565185547,
"gamma": 90
} | 12 | Ta2H | hard_negative | false | null | 0 | 0.069185 | -0.107646 | true | [
"metallic"
] | null |
mp-1218017 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 26 | 2 | [
[
0.37399542331695557,
0,
0.36764851212501526
],
[
0.3729119300842285,
0.5,
0.8749697804450989
],
[
0.12600459158420563,
0.5,
0.6323514580726624
],
[
0.12708808481693268,
0,
0.12503021955490112
],
[
0,
0,
0
],
[
0.8739954233169556,
... | {
"a": 25.972322463989258,
"b": 3.2688210010528564,
"c": 5.773585319519043,
"alpha": 90,
"beta": 101.53685760498047,
"gamma": 90
} | 12 | Ta5S8 | hard_negative | false | null | 0 | 0.0003 | -1.354511 | true | [
"sulfide",
"metallic"
] | null |
mp-1218055 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 38 | 2 | [
[
0.08371839672327042,
0,
0.24989676475524902
],
[
0.5830715894699097,
0.8332158327102661,
0.24765372276306152
],
[
0.08307155966758728,
0.6667841672897339,
0.24765372276306152
],
[
0.4169284403324127,
0.8332158327102661,
0.7523462772369385
],
[
0.... | {
"a": 5.757524013519287,
"b": 9.974494934082031,
"c": 12.8004789352417,
"alpha": 90,
"beta": 98.62176513671875,
"gamma": 90
} | 12 | Ta7S12 | hard_negative | false | null | 0 | 0 | -1.38001 | true | [
"sulfide",
"metallic"
] | null |
mp-1218065 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
8,
8
] | 14 | 2 | [
[
0.28725650906562805,
0,
0.7180889844894409
],
[
0.7127435207366943,
0,
0.2819109857082367
],
[
0.25932949781417847,
0.6679754853248596,
0.754131019115448
],
[
0.7406705021858215,
0.6679754853248596,
0.2458689957857132
],
[
0.7593294978141785,
... | {
"a": 4.899519920349121,
"b": 9.725590705871582,
"c": 4.889510154724121,
"alpha": 90,
"beta": 95.82022857666016,
"gamma": 90
} | 12 | Ta6O | hard_negative | false | null | 0 | 0.03126 | -0.638053 | true | [
"oxide",
"metallic"
] | null |
mp-1218160 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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
] | 42 | 2 | [
[
0.9485309720039368,
0,
0.09737899899482727
],
[
0.5514690279960632,
0.5,
0.9026209712028503
],
[
0.7950479984283447,
0.5,
0.5280200242996216
],
[
0.7049520015716553,
0,
0.4719800055027008
],
[
0.6281939744949341,
0.5,
0.4195370078086853
... | {
"a": 36.264732360839844,
"b": 3.969212055206299,
"c": 3.8310818672180176,
"alpha": 90,
"beta": 92.05792999267578,
"gamma": 90
} | 12 | Ta2O5 | hard_negative | false | null | 0 | 0.173272 | -3.173291 | true | [
"oxide",
"metallic"
] | null |
mp-1219748 | [
"Cl",
"Pt"
] | [
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.9773725271224976,
0.5,
0.2436688095331192
],
[
0.5226274728775024,
0,
0.756331205368042
],
[
0.47737249732017517,
0,
0.2436688095331192
],
[
0.02262750081717968,
0.5,
0.756331205368042
],
[
0.8476882576942444,
0,
0.19395242631435394
]... | {
"a": 12.442965507507324,
"b": 3.4222264289855957,
"c": 7.403932571411133,
"alpha": 90,
"beta": 105.6955795288086,
"gamma": 90
} | 12 | PtCl2 | general_inorganic | false | null | 1.0515 | 0.049023 | -0.426041 | false | [
"halide"
] | null |
mp-1219775 | [
"In",
"Pu"
] | [
94,
94,
49,
49
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 5.6394758224487305,
"b": 3.4737160205841064,
"c": 5.76812219619751,
"alpha": 90,
"beta": 107.20407104492188,
"gamma": 90
} | 12 | PuIn | hard_negative | false | null | 0 | 0.168848 | -0.287102 | true | [
"metallic"
] | null |
mp-1220085 | [
"Ni",
"Te"
] | [
28,
28,
28,
28,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 2 | [
[
0,
0,
0
],
[
0.24781067669391632,
0.5,
0.7605185508728027
],
[
0.7521893382072449,
0.5,
0.23948144912719727
],
[
0.5,
0.5,
0
],
[
0.7478106617927551,
0,
0.7605185508728027
],
[
0.2521893382072449,
0,
0.23948144912719727
... | {
"a": 12.635247230529785,
"b": 3.952885150909424,
"c": 6.713711738586426,
"alpha": 90,
"beta": 121.94345092773438,
"gamma": 90
} | 12 | Ni3Te4 | hard_negative | false | null | 0 | 0.01503 | -0.190352 | true | [
"metallic"
] | null |
mp-1220493 | [
"Co",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 20 | 2 | [
[
0.8373799920082092,
0.5,
0.1270660012960434
],
[
0.16261999309062958,
0.5,
0.8729339838027954
],
[
0.659759521484375,
0.5,
0.572098970413208
],
[
0.3402405083179474,
0.5,
0.4279009997844696
],
[
0.5,
0.5,
0
],
[
0.3373799920082092... | {
"a": 9.856856346130371,
"b": 5.79418420791626,
"c": 7.415913105010986,
"alpha": 90,
"beta": 90.83295440673828,
"gamma": 90
} | 12 | NdCo | hard_negative | false | null | 0 | 0.089131 | 0.074311 | true | [
"metallic"
] | null |
mp-1220830 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 46 | 2 | [
[
0.75,
0.25,
0.5
],
[
0.921218991279602,
0.7653970122337341,
0.1533910036087036
],
[
0.578781008720398,
0.7346029877662659,
0.8466089963912964
],
[
0.578781008720398,
0.26539701223373413,
0.8466089963912964
],
[
0.75,
0.75,
0.5
],
[
... | {
"a": 15.420324325561523,
"b": 6.264123916625977,
"c": 5.419031620025635,
"alpha": 90,
"beta": 90.34934997558594,
"gamma": 90
} | 12 | Nb12N11 | hard_negative | false | null | 0 | 0.162355 | -1.050016 | true | [
"metallic"
] | null |
mp-1221495 | [
"Cl",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 2 | [
[
0.5,
0.6295989751815796,
0
],
[
0,
0.8704010248184204,
0
],
[
0.5,
0.6866329908370972,
0.5
],
[
0,
0.8133670091629028,
0.5
],
[
0,
0.12959900498390198,
0
],
[
0.5,
0.370400995016098,
0
],
[
0,
0.186633005738258... | {
"a": 5.81724214553833,
"b": 10.103593826293945,
"c": 13.09367847442627,
"alpha": 90,
"beta": 92.52647399902344,
"gamma": 90
} | 12 | MoCl3 | general_inorganic | false | null | 0.2942 | 0.053137 | -0.98107 | false | [
"halide"
] | null |
mp-1221957 | [
"Mg",
"In"
] | [
12,
12,
49,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 5.710643768310547,
"b": 3.5196139812469482,
"c": 5.136344909667969,
"alpha": 90,
"beta": 111.56978607177734,
"gamma": 90
} | 12 | MgIn | hard_negative | false | null | 0 | 0.03573 | -0.040283 | true | [
"metallic"
] | null |
mp-1223890 | [
"In",
"Pb"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
82,
82
] | 10 | 2 | [
[
0.4335592985153198,
0,
0.20923757553100586
],
[
0.7889090180397034,
0,
0.40324509143829346
],
[
0.21109096705913544,
0,
0.5967549085617065
],
[
0.5664407014846802,
0,
0.7907624244689941
],
[
0.9335592985153198,
0.5,
0.20923757553100586
... | {
"a": 5.736940383911133,
"b": 3.5027658939361572,
"c": 13.67786693572998,
"alpha": 90,
"beta": 91.89413452148438,
"gamma": 90
} | 12 | In4Pb | hard_negative | false | null | 0 | 0.008507 | 0.008507 | true | [
"metallic"
] | null |
mp-1223969 | [
"Hg",
"Pb"
] | [
80,
80,
82,
82,
82,
82
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6646569967269897,
0,
0.33200201392173767
],
[
0.33534300327301025,
0,
0.6679980158805847
],
[
0.16465699672698975,
0.5,
0.33200201392173767
],
[
0.8353430032730103,
0.5,
0.6679980158805847
... | {
"a": 6.01538610458374,
"b": 3.6139938831329346,
"c": 8.56737995147705,
"alpha": 90,
"beta": 97.17145538330078,
"gamma": 90
} | 12 | HgPb2 | hard_negative | false | null | 0 | 0.033001 | 0.033001 | true | [
"metallic"
] | null |
mp-1223990 | [
"In",
"Bi"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
83,
83
] | 10 | 2 | [
[
0.40189701318740845,
0,
0.20364199578762054
],
[
0.799439013004303,
0,
0.4007459878921509
],
[
0.20056100189685822,
0,
0.5992540121078491
],
[
0.5981029868125916,
0,
0.7963579893112183
],
[
0.9018970131874084,
0.5,
0.20364199578762054
]... | {
"a": 5.45304012298584,
"b": 3.5554239749908447,
"c": 14.893697738647461,
"alpha": 90,
"beta": 90.3077392578125,
"gamma": 90
} | 12 | In4Bi | hard_negative | false | null | 0 | 0.069002 | 0.040367 | true | [
"metallic"
] | null |
mp-1224025 | [
"In",
"Sn"
] | [
49,
49,
49,
49,
49,
49,
50,
50
] | 8 | 2 | [
[
0.5016400218009949,
0,
0.25172099471092224
],
[
0,
0,
0.5
],
[
0.9983599781990051,
0.5,
0.7482789754867554
],
[
0.0016400000313296914,
0.5,
0.25172099471092224
],
[
0.5,
0.5,
0.5
],
[
0.4983600080013275,
0,
0.7482789754867... | {
"a": 5.358573913574219,
"b": 3.750943899154663,
"c": 11.19051742553711,
"alpha": 90,
"beta": 103.83916473388672,
"gamma": 90
} | 12 | In3Sn | hard_negative | false | null | 0 | 0.038564 | 0.038564 | true | [
"metallic"
] | null |
mp-1224313 | [
"Cu",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 40 | 2 | [
[
0.1244179978966713,
0,
0.7371690273284912
],
[
0.13391350209712982,
0.5,
0.25601300597190857
],
[
0.8755819797515869,
0,
0.2628310024738312
],
[
0.36608651280403137,
0,
0.7439870238304138
],
[
0.17124900221824646,
0.5,
0.5220350027084351
... | {
"a": 12.916365623474121,
"b": 4.542175769805908,
"c": 12.52577018737793,
"alpha": 90,
"beta": 110.51299285888672,
"gamma": 90
} | 12 | In9Cu11 | hard_negative | false | null | 0 | 0.024957 | -0.016017 | true | [
"metallic"
] | null |
mp-1224390 | [
"Hf",
"Au"
] | [
72,
72,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 20 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.7016564607620239,
0,
0.09868402034044266
],
[
0.7027709484100342,
0.5,
0.5969484448432922
],
[
0.7972290515899658,
0,
0.40305155515670776
],
[
0.7983435392379761,
... | {
"a": 9.26047420501709,
"b": 4.082823276519775,
"c": 9.400627136230469,
"alpha": 90,
"beta": 92.05839538574219,
"gamma": 90
} | 12 | HfAu9 | hard_negative | false | null | 0 | 0 | -0.213183 | true | [
"metallic"
] | null |
mp-1225993 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0,
0.5,
0
],
[
0.6824579834938049,
0,
0.2... | {
"a": 9.105901718139648,
"b": 5.929905891418457,
"c": 5.627894401550293,
"alpha": 90,
"beta": 90.57007598876953,
"gamma": 90
} | 12 | Cu2S | general_inorganic | false | null | 1.2158 | 0.061917 | -0.150157 | false | [
"sulfide"
] | null |
mp-1226358 | [
"Cr",
"Se"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 68 | 2 | [
[
0.050092000514268875,
0,
0.06684000045061111
],
[
0.1519079953432083,
0.5,
0.6724820137023926
],
[
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0,
0.27265599370002747
],
[
0.35239100456237793,
0.5,
0.8726059794425964
],
[
0.45287200808525085,
0,
0.46962499618530... | {
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"c": 6.370519161224365,
"alpha": 90,
"beta": 94.81339263916016,
"gamma": 90
} | 12 | Cr7Se10 | general_inorganic | false | null | 0.1179 | 0.787789 | -0.006749 | false | null | null |
mp-1227392 | [
"Ca",
"Bi"
] | [
20,
20,
20,
20,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 18 | 2 | [
[
0.5,
0.8336349725723267,
0
],
[
0.5,
0.16636499762535095,
0
],
[
0,
0.33363500237464905,
0
],
[
0,
0.6663650274276733,
0
],
[
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0.17006249725818634,
0.6778110265731812
],
[
0.23613199591636658,
0,
0.69275... | {
"a": 6.163486003875732,
"b": 10.642304420471191,
"c": 9.082450866699219,
"alpha": 90,
"beta": 103.80694580078125,
"gamma": 90
} | 12 | Ca2Bi7 | hard_negative | false | null | 0 | 0.202532 | -0.19956 | true | [
"metallic"
] | null |
mp-1228647 | [
"B",
"Ir"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | 20 | 2 | [
[
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0,
0.4720810055732727
],
[
0.3256160020828247,
0.5,
0.5279189944267273
],
[
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],
[
0.4411369860172272,
0,
0.6137890219688416
],
[
0.24114950001239777,
0.5,
0.0762170031666755... | {
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"c": 6.250393390655518,
"alpha": 90,
"beta": 90.43284606933594,
"gamma": 90
} | 12 | B3Ir2 | hard_negative | false | null | 0 | 0.060853 | -0.111185 | true | [
"metallic"
] | null |
mp-1228799 | [
"P",
"As"
] | [
33,
33,
33,
33,
15,
15,
15,
15
] | 8 | 2 | [
[
0.10565699636936188,
0.5,
0.4176810085773468
],
[
0.39434298872947693,
0,
0.5823190212249756
],
[
0.6056569814682007,
0,
0.4176810085773468
],
[
0.8943430185317993,
0.5,
0.5823190212249756
],
[
0.4053019881248474,
0.5,
0.9271339774131775
... | {
"a": 11.300965309143066,
"b": 3.513324022293091,
"c": 4.6513671875,
"alpha": 90,
"beta": 92.29033660888672,
"gamma": 90
} | 12 | AsP | general_inorganic | false | null | 0.4582 | 0.059072 | 0.059072 | false | null | null |
mp-1228854 | [
"Al",
"Ni"
] | [
13,
13,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.601362228393555,
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"c": 4.111065864562988,
"alpha": 90,
"beta": 109.26580810546875,
"gamma": 90
} | 12 | AlNi | hard_negative | false | null | 0 | 0.246659 | -0.438242 | true | [
"metallic"
] | null |
mp-1228956 | [
"Al",
"Au"
] | [
13,
13,
79,
79,
79,
79,
79,
79,
79,
79
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.3869439959526062,
0,
0.17805300652980804
],
[
0.801289975643158,
0,
0.3940509855747223
],
[
0.19870999455451965,
0,
0.6059489846229553
],
[
0.6130560040473938,
0,
0.8219469785690308
],
[... | {
"a": 4.849430084228516,
"b": 3.428194046020508,
"c": 10.917950630187988,
"alpha": 90,
"beta": 95.08233642578125,
"gamma": 90
} | 12 | AlAu4 | hard_negative | false | null | 0 | 0.071756 | -0.152589 | true | [
"metallic"
] | null |
mp-1232782 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7
] | 8 | 2 | [
[
0.2628900110721588,
0,
0.2523775100708008
],
[
0.23711000382900238,
0.5,
0.7476224899291992
],
[
0.7628899812698364,
0.5,
0.2523775100708008
],
[
0.7371100187301636,
0,
0.7476224899291992
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 4.973690032958984,
"b": 2.98127818107605,
"c": 5.153115272521973,
"alpha": 90,
"beta": 110.51915740966797,
"gamma": 90
} | 12 | CrN | hard_negative | false | null | 0 | 0.04757 | -0.701617 | true | [
"metallic"
] | null |
mp-1235252 | [
"Li",
"O"
] | [
3,
3,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.9714236855506897,
0.6989254951477051,
0.8340476155281067
],
[
0.02857629954814911,
0.6989254951477051,
0.16595236957073212
],
[
0.02857629954814911,
0.3010745346546173,
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],
[
... | {
"a": 8.934741020202637,
"b": 6.600822448730469,
"c": 4.129972457885742,
"alpha": 90,
"beta": 112.93433380126953,
"gamma": 90
} | 12 | LiO8 | hard_negative | true | 2 | 0 | 0.00924 | -0.417829 | true | [
"li",
"oxide",
"metallic"
] | null |
mp-1237483 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 14 | 2 | [
[
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0.5,
0.8910945057868958
],
[
0.5719142556190491,
0.5,
0.6588129997253418
],
[
0.4280857443809509,
0.5,
0.3411870002746582
],
[
0.7354862689971924,
0,
0.10890550166368484
],
[
0.26451376080513,
0,
0.8910945057868958
]... | {
"a": 15.156118392944336,
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"c": 8.789227485656738,
"alpha": 90,
"beta": 108.92655181884766,
"gamma": 90
} | 12 | Mg4Si3 | hard_negative | false | null | 0 | 0.657893 | 0.564808 | true | [
"metallic"
] | null |
mp-1245211 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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,
... | 80 | 2 | [
[
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0,
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],
[
0.5028157830238342,
0,
0.6223896741867065
],
[
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0.24462564289569855,
0.8398852944374084
],
[
0.6527066826820374,
0.5,
0.6605017781257629
],
[
0.33392155170440674,
0,
0.8391... | {
"a": 9.654169082641602,
"b": 5.617107391357422,
"c": 13.531404495239258,
"alpha": 90,
"beta": 90.57683563232422,
"gamma": 90
} | 12 | Al2O3 | general_inorganic | false | null | 3.7796 | 0.04906 | -3.377491 | false | [
"oxide"
] | null |
mp-1246684 | [
"Cu",
"As"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 2 | [
[
0,
0,
0
],
[
0.7548819780349731,
0.5,
0.24130800366401672
],
[
0.24511800706386566,
0.5,
0.7586920261383057
],
[
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0.7854769825935364
],
[
0.8908565044403076,
0,
0.21452300250530243
],
[
0.5,
0.5,
0
... | {
"a": 12.373087882995605,
"b": 4.161967754364014,
"c": 7.48327112197876,
"alpha": 90,
"beta": 123.52217864990234,
"gamma": 90
} | 12 | CuAs | hard_negative | false | null | 0 | 0.195228 | 0.195228 | true | [
"metallic"
] | null |
mp-1248087 | [
"Si",
"Ag"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
47,
47,
47,
47
] | 16 | 2 | [
[
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0.27953648567199707,
0.2508564889431
],
[
0.5776785016059875,
0.7204635143280029,
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],
[
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0.2658205032348633
],
[
0.42232149839401245,
0.7204635143280029,
0.7491434812545776
],
[
0.4223214983... | {
"a": 9.463370323181152,
"b": 5.678537368774414,
"c": 5.464995861053467,
"alpha": 90,
"beta": 114.20619201660156,
"gamma": 90
} | 12 | Si3Ag | hard_negative | false | null | 0 | 0.446244 | 0.446244 | true | [
"metallic"
] | null |
mp-1248957 | [
"O",
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] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
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],
[
0.3990671634674072,
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],
[
0.3990671634674072,
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0.5587862133979797
],
[
0.6009328365325928,
0.8431659936904907,
0.44121381640434265
... | {
"a": 14.186317443847656,
"b": 18.60718536376953,
"c": 7.527594089508057,
"alpha": 90,
"beta": 99.7672348022461,
"gamma": 90
} | 12 | SiO2 | general_inorganic | false | null | 5.7415 | 0.02158 | -3.251251 | false | [
"oxide",
"silicate"
] | null |
mp-12561 | [
"As",
"Ta"
] | [
73,
73,
73,
73,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
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0,
0.8038367033004761
],
[
0.15733470022678375,
0,
0.19616329669952393
],
[
0.34266531467437744,
0.5,
0.8038367033004761
],
[
0.6573346853256226,
0.5,
0.19616329669952393
],
[
0.6399084329605103,
0.5,
0.527837514877319... | {
"a": 9.367499351501465,
"b": 3.419905185699463,
"c": 7.800566673278809,
"alpha": 90,
"beta": 119.78211975097656,
"gamma": 90
} | 12 | TaAs2 | hard_negative | false | null | 0.0134 | 0 | -0.531901 | false | null | null |
mp-1271165 | [
"F",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | [
[
0,
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0.5
],
[
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0.5,
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],
[
0.5,
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0.5
],
[
0.25310951471328735,
0.5,
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],
[
0.5,
0,
0.5
],
[
0.24689050018787384,
0,
0.003797000041231513
],
[
0,
0,
... | {
"a": 10.902949333190918,
"b": 7.6950154304504395,
"c": 5.448099613189697,
"alpha": 90,
"beta": 90.31619262695312,
"gamma": 90
} | 12 | CoF3 | general_inorganic | false | null | 0.2253 | 0.014427 | -2.136502 | false | [
"halide"
] | null |
mp-1287184 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8
] | 8 | 2 | [
[
0.7593494653701782,
0.5,
0.25200822949409485
],
[
0.7406505346298218,
0,
0.7479918003082275
],
[
0.25934943556785583,
0,
0.25200822949409485
],
[
0.24065054953098297,
0.5,
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],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
... | {
"a": 5.030745506286621,
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"c": 5.405690670013428,
"alpha": 90,
"beta": 110.88260650634766,
"gamma": 90
} | 12 | VO | general_inorganic | false | null | 1.9785 | 0.026801 | -2.085322 | false | [
"oxide"
] | null |
mp-13363 | [
"Si",
"Pt"
] | [
14,
14,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0.28766167163848877,
0,
0.0791080966591835
],
[
0.7123383283615112,
0,
0.9208918809890747
],
[
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0.5,
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],
[
0.21233831346035004,
0.5,
0.9208918809890747
],
[
0.5,
0.22641156613826752,
0.5
],
[
0... | {
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"c": 5.391432285308838,
"alpha": 90,
"beta": 133.01966857910156,
"gamma": 90
} | 12 | SiPt3 | hard_negative | false | null | 0 | 0.045101 | -0.539309 | true | [
"metallic"
] | null |
mp-1337 | [
"As",
"Mo"
] | [
42,
42,
42,
42,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.6540305018424988,
0,
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],
[
0.3459694981575012,
0,
0.29767322540283203
],
[
0.15403051674365997,
0.5,
0.702326774597168
],
[
0.8459694981575012,
0.5,
0.29767322540283203
],
[
0.8543173670768738,
0.5,
0.9683263897895813
... | {
"a": 9.069950103759766,
"b": 3.3245928287506104,
"c": 7.748679161071777,
"alpha": 90,
"beta": 119.36105346679688,
"gamma": 90
} | 12 | MoAs2 | hard_negative | false | null | 0 | 0 | -0.271827 | true | [
"metallic"
] | null |
mp-13412 | [
"Fe",
"Y"
] | [
39,
39,
39,
39,
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 64 | 2 | [
[
0,
0,
0
],
[
0.3120589852333069,
0.5,
0.4018230140209198
],
[
0.6879410147666931,
0.5,
0.5981770157814026
],
[
0.5,
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0
],
[
0.8120589852333069,
0,
0.4018230140209198
],
[
0.18794099986553192,
0,
0.5981770157814026
],... | {
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"b": 8.475523948669434,
"c": 10.471332550048828,
"alpha": 90,
"beta": 96.4811782836914,
"gamma": 90
} | 12 | Y3Fe29 | hard_negative | false | null | 0 | 0.021 | 0.001061 | true | [
"metallic"
] | null |
mp-1342828 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0,
0.5,
0.5
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[
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0.5,
0.9561139941215515
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[
0.6446260213851929,
0,
0.04388599842786789
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[
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0.5847970247268677
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[
0.7478190064430237,
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0.4152030050754547
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[
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... | {
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"b": 2.98117995262146,
"c": 17.69978904724121,
"alpha": 90,
"beta": 98.12774658203125,
"gamma": 90
} | 12 | Fe9O13 | hard_negative | false | null | 0 | 0.263188 | -1.423396 | true | [
"oxide",
"metallic"
] | null |
mp-1343966 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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27,
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0,
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0.5
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[
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[
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[
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[
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0,
0.4169110059738159
],
[
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... | {
"a": 9.825874328613281,
"b": 3.002824068069458,
"c": 16.933931350708008,
"alpha": 90,
"beta": 98.48358154296875,
"gamma": 90
} | 12 | Co9O13 | hard_negative | false | null | 0 | 0.2475 | -1.003933 | true | [
"oxide",
"metallic"
] | null |
mp-13447 | [
"Zn",
"Rh"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
45,
45
] | 28 | 2 | [
[
0,
0,
0
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[
0.0796811431646347,
0.6949290633201599,
0.3242797553539276
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[
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0.6949290633201599,
0.67572021484375
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[
0.9203188419342041,
0.3050709068775177,
0.67572021484375
],
[
0.0796811431646347,
0.3050709068775177,
... | {
"a": 10.759194374084473,
"b": 7.429872989654541,
"c": 5.1105828285217285,
"alpha": 90,
"beta": 101.45764923095703,
"gamma": 90
} | 12 | Zn13Rh | hard_negative | false | null | 0 | 0 | -0.134944 | true | [
"metallic"
] | null |
mp-13494 | [
"Fe",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
26,
26,
26,
26,
26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 64 | 2 | [
[
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[
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[
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[
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[
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[
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]... | {
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"c": 10.50996208190918,
"alpha": 90,
"beta": 96.14582061767578,
"gamma": 90
} | 12 | Nd3Fe29 | hard_negative | false | null | 0 | 0.043067 | 0.043067 | true | [
"metallic"
] | null |
mp-1388338 | [
"O",
"Cr"
] | [
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24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
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[
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0
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[
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[
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[
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[
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[
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],... | {
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"c": 4.906059741973877,
"alpha": 90,
"beta": 111.61185455322266,
"gamma": 90
} | 12 | Cr3O8 | hard_negative | false | null | 0 | 0.347817 | -1.351139 | true | [
"oxide",
"metallic"
] | null |
mp-1393345 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
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0.5
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[
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0
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[
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0
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[
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[
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[
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[
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... | {
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"c": 5.065170764923096,
"alpha": 90,
"beta": 111.35014343261719,
"gamma": 90
} | 12 | Mo3O8 | general_inorganic | false | null | 1.1467 | 0.258459 | -1.69358 | false | [
"oxide"
] | null |
mp-1399565 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.7606459856033325,
0.5,
0.7526410222053528
],
[
0.7393540143966675,
0,
0.2473589926958084
],
[
0.2606459856033325,
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0.7526410222053528
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[
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0.2473589926958084
],
[
0.6171780228614807,
0.5,
0.3495909869670868
... | {
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"b": 2.858880043029785,
"c": 9.551468849182129,
"alpha": 90,
"beta": 99.80077362060547,
"gamma": 90
} | 12 | CrO2 | general_inorganic | false | null | 1.0276 | 0.382869 | -1.664832 | false | [
"oxide"
] | null |
mp-1399869 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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0,
0.03310399875044823
],
[
0.1479640007019043,
0.5,
0.9668959975242615
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[
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[
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[
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0,
0.8681300282478333
... | {
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"b": 3.7138419151306152,
"c": 3.824387311935425,
"alpha": 90,
"beta": 111.03985595703125,
"gamma": 90
} | 12 | CrN2 | hard_negative | false | null | 0 | 0.556113 | 0.056655 | true | [
"metallic"
] | null |
mp-1402363 | [
"N",
"Mo"
] | [
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.11684600263834,
0.5,
0.30784299969673157
],
[
0.3831540048122406,
0,
0.692156970500946
],
[
0.6168460249900818,
0,
0.30784299969673157
],
[
0.8831539750099182,
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0.692156970500946
],
[
0.3334049880504608,
0.5,
0.5565299987792969
],... | {
"a": 10.729413986206055,
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"c": 4.18525505065918,
"alpha": 90,
"beta": 112.26510620117188,
"gamma": 90
} | 12 | MoN2 | hard_negative | false | null | 0 | 0.274727 | -0.095883 | true | [
"metallic"
] | null |
mp-1404844 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0,
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0.5
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[
0,
0.2874470055103302,
0
],
[
0,
0.7125530242919922,
0
],
[
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[
0.5,
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],
[
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],
[
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]... | {
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"c": 5.13190221786499,
"alpha": 90,
"beta": 111.38890075683594,
"gamma": 90
} | 12 | W3O8 | general_inorganic | false | null | 1.6162 | 0.31227 | -1.836538 | false | [
"oxide"
] | null |
mp-1407329 | [
"N",
"W"
] | [
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
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0.5,
0.3378260135650635
],
[
0.3781369924545288,
0,
0.6621739864349365
],
[
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0.3378260135650635
],
[
0.8781369924545288,
0.5,
0.6621739864349365
],
[
0.32811298966407776,
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0.5730720162391663
... | {
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"b": 3.826077938079834,
"c": 3.952260732650757,
"alpha": 90,
"beta": 110.89600372314453,
"gamma": 90
} | 12 | WN2 | hard_negative | false | null | 0 | 0.205097 | -0.259323 | true | [
"metallic"
] | null |
mp-1419585 | [
"N",
"Mo"
] | [
42,
42,
42,
42,
7,
7,
7,
7
] | 8 | 2 | [
[
0.647055983543396,
0.5,
0.7029160261154175
],
[
0.3529439866542816,
0.5,
0.2970840036869049
],
[
0.1470559984445572,
0,
0.7029160261154175
],
[
0.852944016456604,
0,
0.2970840036869049
],
[
0.8131399750709534,
0.5,
0.19666199386119843
]... | {
"a": 4.032705783843994,
"b": 3.970841884613037,
"c": 6.1361517906188965,
"alpha": 90,
"beta": 103.60445404052734,
"gamma": 90
} | 12 | MoN | hard_negative | false | null | 0 | 0.255241 | -0.29098 | true | [
"metallic"
] | null |
mp-1445439 | [
"N",
"Te"
] | [
52,
52,
52,
52,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.374781996011734,
0,
0.1256999969482422
],
[
0.125218003988266,
0.5,
0.8743000030517578
],
[
0.8747820258140564,
0.5,
0.1256999969482422
],
[
0.6252179741859436,
0,
0.8743000030517578
],
[
0.17381900548934937,
0,
0.9101269841194153
],
... | {
"a": 10.90207576751709,
"b": 4.038373947143555,
"c": 4.036624908447266,
"alpha": 90,
"beta": 111.43941497802734,
"gamma": 90
} | 12 | TeN2 | hard_negative | false | null | 0 | 1.09076 | 1.09076 | true | [
"metallic"
] | null |
mp-1474 | [
"P",
"Re"
] | [
75,
75,
75,
75,
75,
75,
15,
15,
15,
15,
15,
15,
15,
15
] | 14 | 2 | [
[
0.7359897494316101,
0,
0.6812687516212463
],
[
0.7640102505683899,
0.5,
0.31873124837875366
],
[
0,
0,
0
],
[
0.2359897345304489,
0.5,
0.6812687516212463
],
[
0.2640102803707123,
0,
0.31873124837875366
],
[
0.5,
0.5,
0
]... | {
"a": 12.192937850952148,
"b": 3.0333354473114014,
"c": 6.042683124542236,
"alpha": 90,
"beta": 113.86148071289062,
"gamma": 90
} | 12 | Re3P4 | hard_negative | false | null | 0 | 0 | -0.419485 | true | [
"metallic"
] | null |
mp-1523643 | [
"V",
"Te"
] | [
23,
23,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6663073897361755,
0,
0.24501721560955048
],
[
0.33369261026382446,
0,
0.7549827694892883
],
[
0.16630737483501434,
0.5,
0.24501721560955048
],
[
0.8336926102638245,
0.5,
0.7549827694892883
... | {
"a": 6.242337703704834,
"b": 3.832693576812744,
"c": 6.858648300170898,
"alpha": 90,
"beta": 90.68147277832031,
"gamma": 90
} | 12 | VTe2 | hard_negative | false | null | 0 | 0.006964 | -0.600825 | true | [
"metallic"
] | null |
mp-15325 | [
"As",
"Ba"
] | [
56,
56,
56,
56,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.6639642715454102,
0.5,
0.8382731676101685
],
[
0.33603572845458984,
0.5,
0.16172683238983154
],
[
0.16396427154541016,
0,
0.8382731676101685
],
[
0.8360357284545898,
0,
0.16172683238983154
],
[
0.860569953918457,
0.23609784245491028,
0.... | {
"a": 10.245737075805664,
"b": 7.849578380584717,
"c": 6.122928142547607,
"alpha": 90,
"beta": 113.32271575927734,
"gamma": 90
} | 12 | BaAs3 | hard_negative | false | null | 0 | 0 | -0.619442 | true | [
"metallic"
] | null |
mp-1544973 | [
"Cl",
"Np"
] | [
93,
93,
93,
93,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.7522780299186707,
0,
0.8783231973648071
],
[
0.7477219700813293,
0.5,
0.12167678028345108
],
[
0.25227802991867065,
0.5,
0.8783231973648071
],
[
0.24772197008132935,
0,
0.12167678028345108
],
[
0.25527164340019226,
0.3122798800468445,
0... | {
"a": 11.232133865356445,
"b": 8.302988052368164,
"c": 7.613936424255371,
"alpha": 90,
"beta": 132.311279296875,
"gamma": 90
} | 12 | NpCl4 | general_inorganic | false | null | 0.1607 | 0.000759 | -2.054117 | false | [
"halide"
] | null |
mp-1545138 | [
"Co",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.6441885828971863,
0.5,
0.4240102469921112
],
[
0.8558114171028137,
0,
0.5759897232055664
],
[
0,
0,
0
],
[
0.1441885530948639,
0,
0.4240102469921112
],
[
0.3558114469051361,
0.5,
0.5759897232055664
],
[
0.5,
0.5,
0
],
... | {
"a": 8.454432487487793,
"b": 5.229372024536133,
"c": 8.493006706237793,
"alpha": 90,
"beta": 110.50189208984375,
"gamma": 90
} | 12 | TbCo3 | hard_negative | false | null | 0 | 0 | -0.108638 | true | [
"metallic"
] | null |
mp-1551 | [
"Te",
"Ir"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77,
77,
77
] | 18 | 2 | [
[
0.37896448373794556,
0.5,
0.2866000831127167
],
[
0.12103550881147385,
0,
0.7133999466896057
],
[
0.28075093030929565,
0.5,
0.7617385387420654
],
[
0.0442318394780159,
0.5,
0.22191676497459412
],
[
0.4557681679725647,
0,
0.778083205223083... | {
"a": 20.04991340637207,
"b": 4.02740478515625,
"c": 5.40559720993042,
"alpha": 90,
"beta": 90.37699890136719,
"gamma": 90
} | 12 | Te2Ir | hard_negative | false | null | 0 | 0.003042 | -0.363478 | true | [
"metallic"
] | null |
mp-15669 | [
"Ti",
"Te"
] | [
22,
22,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 2 | [
[
0,
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0
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[
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[
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[
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[
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... | {
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"b": 3.883188247680664,
"c": 7.049249649047852,
"alpha": 90,
"beta": 118.46124267578125,
"gamma": 90
} | 12 | Ti3Te4 | hard_negative | false | null | 0 | 0 | -0.856451 | true | [
"metallic"
] | null |
mp-15670 | [
"S",
"Y"
] | [
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39,
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16,
16,
16,
16,
16
] | 24 | 2 | [
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[
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[
0.11174575239419937,
... | {
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"c": 11.60436725616455,
"alpha": 90,
"beta": 104.68490600585938,
"gamma": 90
} | 12 | Y5S7 | hard_negative | false | null | 0 | 0 | -2.378569 | true | [
"sulfide",
"metallic"
] | null |
mp-15681 | [
"Cr",
"As"
] | [
24,
24,
24,
24,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
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0,
0.2984316051006317
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[
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0.7015683650970459
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[
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[
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],
[
0.09577277302742004,
0.5,
0.39679789543151855
... | {
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"c": 7.405600547790527,
"alpha": 90,
"beta": 120.08448791503906,
"gamma": 90
} | 12 | CrAs2 | hard_negative | false | null | 0 | 0.009944 | -0.113797 | true | [
"metallic"
] | null |
mp-1588 | [
"C",
"F"
] | [
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6,
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6,
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9,
9,
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9... | 72 | 2 | [
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],
[
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0.14929500222206116,
0.033454000949859... | {
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"c": 13.794515609741211,
"alpha": 90,
"beta": 95.57252502441406,
"gamma": 90
} | 12 | C11F7 | general_inorganic | false | null | 2.2206 | 0.366634 | -0.559002 | false | [
"halide"
] | null |
mp-1595 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
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0.06806071847677231
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[
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0.06806071847677231
],
[
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0,
0.9319393038749695
],
[
0.14903800189495087,
0,
0.5156265497207642... | {
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"c": 4.018617630004883,
"alpha": 90,
"beta": 90.83897399902344,
"gamma": 90
} | 12 | Nb2O5 | general_inorganic | false | null | 2.171 | 0.007538 | -3.026668 | false | [
"oxide"
] | null |
mp-1745 | [
"O",
"Sm"
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62,
62,
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62,
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62,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
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[
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[
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... | {
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"c": 8.860123634338379,
"alpha": 90,
"beta": 99.8737564086914,
"gamma": 90
} | 12 | Sm2O3 | general_inorganic | false | null | 3.7443 | 0.013724 | -3.848228 | false | [
"oxide"
] | null |
mp-17880 | [
"Al",
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13,
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13,
13,
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13,
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13,
... | 102 | 2 | [
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[
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],... | {
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"b": 8.16335391998291,
"c": 12.69060230255127,
"alpha": 90,
"beta": 107.75823211669922,
"gamma": 90
} | 12 | Al13Ru4 | hard_negative | false | null | 0 | 0 | -0.580932 | true | [
"metallic"
] | null |
mp-18254 | [
"P",
"Nb"
] | [
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41,
41,
41,
41,
41,
41,
41,
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41,
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15,
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15,
15,
15,
15,
15,
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15,
15,
15,
15,
15,
15,
15
] | 44 | 2 | [
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[
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... | {
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"c": 13.938568115234375,
"alpha": 90,
"beta": 104.81668853759766,
"gamma": 90
} | 12 | Nb7P4 | hard_negative | false | null | 0 | 0 | -0.858973 | true | [
"metallic"
] | null |
mp-18280 | [
"O",
"Si"
] | [
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14,
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14,
14,
14,
14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
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],
[
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0.27835094928741455,
0.08413849771022797... | {
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"c": 7.4628095626831055,
"alpha": 90,
"beta": 102.3781509399414,
"gamma": 90
} | 12 | SiO2 | general_inorganic | false | null | 5.7361 | 0.015798 | -3.257034 | false | [
"oxide",
"silicate"
] | null |
mp-18622 | [
"P",
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] | [
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 44 | 2 | [
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[
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[
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0,
0.45856910943984985
... | {
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"c": 14.656326293945312,
"alpha": 90,
"beta": 104.47366333007812,
"gamma": 90
} | 12 | Hf7P4 | hard_negative | false | null | 0 | 0.010405 | -1.155794 | true | [
"metallic"
] | null |
mp-1863 | [
"Si",
"As"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 24 | 2 | [
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[
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],
[
0.5669084191322327,
0,
0.09087376296520233
]... | {
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"c": 9.885346412658691,
"alpha": 90,
"beta": 109.4885482788086,
"gamma": 90
} | 12 | SiAs | general_inorganic | false | null | 1.4519 | 0 | -0.119684 | false | null | null |
mp-18654 | [
"Cr",
"Ga"
] | [
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 42 | 2 | [
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0
],
[
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],
[
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],
[
0.85386598110198... | {
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"c": 7.866388320922852,
"alpha": 90,
"beta": 104.80049133300781,
"gamma": 90
} | 12 | Cr3Ga4 | hard_negative | false | null | 0 | 0.086924 | 0.011926 | true | [
"metallic"
] | null |
mp-18896 | [
"O",
"V"
] | [
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23,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
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8
] | 38 | 2 | [
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[
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],
[
0.35286834836006165,
0,
0.0012686200207099319
]... | {
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"b": 3.6684603691101074,
"c": 10.118227005004883,
"alpha": 90,
"beta": 100.72808074951172,
"gamma": 90
} | 12 | V6O13 | general_inorganic | false | null | 0.5218 | 0.044744 | -2.391717 | false | [
"oxide"
] | null |
mp-18922 | [
"O",
"Mn"
] | [
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25,
25,
25,
25,
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25,
25,
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25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 2 | [
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[
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[
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],... | {
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"c": 4.867114067077637,
"alpha": 90,
"beta": 109.80449676513672,
"gamma": 90
} | 12 | Mn5O8 | general_inorganic | false | null | 0.5504 | 0.013192 | -1.956561 | false | [
"oxide"
] | null |
mp-1967 | [
"Te",
"Ta"
] | [
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73,
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52,
52,
52,
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52,
52,
52,
52,
... | 54 | 2 | [
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],
[
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],
[
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... | {
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"c": 9.634607315063477,
"alpha": 90,
"beta": 112.50074005126953,
"gamma": 90
} | 12 | TaTe2 | hard_negative | false | null | 0 | 0 | -0.641113 | true | [
"metallic"
] | null |
mp-1969 | [
"Nb",
"Sb"
] | [
41,
41,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
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[
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],
[
0.4050832986831665,
0,
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... | {
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"alpha": 90,
"beta": 120.07231140136719,
"gamma": 90
} | 12 | NbSb2 | hard_negative | false | null | 0.0047 | 0 | -0.314984 | false | null | null |
mp-1974719 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
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],
[
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],
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[
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],
[
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],
[
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... | {
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"alpha": 90,
"beta": 129.82730102539062,
"gamma": 90
} | 12 | Ta2O5 | general_inorganic | false | null | 3.1608 | 0.155883 | -3.190681 | false | [
"oxide"
] | null |
mp-1975010 | [
"Cd",
"Hg"
] | [
48,
48,
80,
80,
80,
80
] | 6 | 2 | [
[
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0.5,
0
],
[
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[
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],
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],
[
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0.5,
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],
[
0.8324846029281616,
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]... | {
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"c": 5.120384693145752,
"alpha": 90,
"beta": 122.85027313232422,
"gamma": 90
} | 12 | CdHg2 | hard_negative | false | null | 0 | 0.022284 | 0.022284 | true | [
"metallic"
] | null |
mp-1975297 | [
"O",
"Na"
] | [
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11,
11,
11,
11,
11,
11,
11,
8,
8,
8,
8
] | 12 | 2 | [
[
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0.5,
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],
[
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0.5,
0.8960134387016296
],
[
0.7040794491767883,
0,
0.10398654639720917
],
[
0.8881895542144775,
0,
0.6814286112785339
],
[
0.11181043833494186,
0,
0.3185713589191437
... | {
"a": 6.473796367645264,
"b": 3.7489428520202637,
"c": 8.113929748535156,
"alpha": 90,
"beta": 106.2779312133789,
"gamma": 90
} | 12 | Na2O | general_inorganic | false | null | 1.6667 | 0.098125 | -1.327614 | false | [
"oxide"
] | null |
mp-2016042 | [
"Mg",
"Pb"
] | [
12,
12,
82,
82,
82,
82
] | 6 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.8538557291030884,
0,
0.9649541974067688
],
[
0.6461442708969116,
0.5,
0.035045791417360306
],
[
0.353855699300766,
0.5,
0.9649541974067688
],
[
0.146144300699234,
0,
0.035045791417360306... | {
"a": 14.104866981506348,
"b": 3.5048720836639404,
"c": 3.443178176879883,
"alpha": 90,
"beta": 93.74620056152344,
"gamma": 90
} | 12 | MgPb2 | hard_negative | false | null | 0 | 0.03419 | -0.049801 | true | [
"metallic"
] | null |
mp-20174 | [
"Ni",
"Sn"
] | [
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | 14 | 2 | [
[
0,
0,
0
],
[
0.7158359289169312,
0.5,
0.3364422619342804
],
[
0.7841640710830688,
0,
0.663557767868042
],
[
0.5,
0.5,
0
],
[
0.21583595871925354,
0,
0.3364422619342804
],
[
0.28416404128074646,
0.5,
0.663557767868042
],
... | {
"a": 12.210152626037598,
"b": 4.054569721221924,
"c": 5.195932388305664,
"alpha": 90,
"beta": 105.03057861328125,
"gamma": 90
} | 12 | Ni3Sn4 | hard_negative | false | null | 0 | 0 | -0.22278 | true | [
"metallic"
] | null |
mp-2017630 | [
"Co",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36 | 2 | [
[
0.5519266128540039,
0.5,
0.15578247606754303
],
[
0.9480733871459961,
0,
0.8442175388336182
],
[
0.6509405374526978,
0.5,
0.4478013217449188
],
[
0.8490594625473022,
0,
0.5521986484527588
],
[
0.0519266203045845,
0,
0.15578247606754303
... | {
"a": 8.503374099731445,
"b": 5.107786655426025,
"c": 12.247591972351074,
"alpha": 90,
"beta": 103.8868408203125,
"gamma": 90
} | 12 | Y2Co7 | hard_negative | false | null | 0 | 0.021149 | -0.097188 | true | [
"metallic"
] | null |
mp-2018161 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12
] | 12 | 2 | [
[
0.1383606344461441,
0,
0.3579999506473541
],
[
0.3616393804550171,
0.5,
0.6420000791549683
],
[
0.16757938265800476,
0,
0.7956875562667847
],
[
0.5,
0,
0
],
[
0.33242061734199524,
0.5,
0.20431247353553772
],
[
0.6383606195449829,
... | {
"a": 14.489128112792969,
"b": 4.386409759521484,
"c": 10.258194923400879,
"alpha": 90,
"beta": 111.66719818115234,
"gamma": 90
} | 12 | Sr5Mg | hard_negative | false | null | 0 | 0.059706 | 0.037165 | true | [
"metallic"
] | null |
mp-2026078 | [
"V",
"Te"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 2 | [
[
0,
0,
0
],
[
0.4178927540779114,
0,
0.07258815318346024
],
[
0.8208013772964478,
0.5,
0.7195599675178528
],
[
0.17919860780239105,
0.5,
0.28044000267982483
],
[
0.5821072459220886,
0,
0.9274118542671204
],
[
0.5,
0.5,
0
... | {
"a": 13.730476379394531,
"b": 4.095541000366211,
"c": 9.685909271240234,
"alpha": 90,
"beta": 131.93240356445312,
"gamma": 90
} | 12 | V5Te4 | hard_negative | false | null | 0 | 0 | -0.531817 | true | [
"metallic"
] | null |
mp-2036083 | [
"Mg",
"Tm"
] | [
69,
69,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.1734818071126938,
0,
0.32740873098373413
],
[
0.32814645767211914,
0.5,
0.1567351520061493
],
[
0.5,
0,
0
],
[
0.17185355722904205,
0,
0.8432648777961731
],
[
0.326518177986145,
... | {
"a": 11.873804092407227,
"b": 3.6019699573516846,
"c": 7.047415733337402,
"alpha": 90,
"beta": 107.83306884765625,
"gamma": 90
} | 12 | TmMg5 | hard_negative | false | null | 0 | 0.038552 | 0.006483 | true | [
"metallic"
] | null |
mp-2036706 | [
"Cl",
"Ti"
] | [
22,
22,
22,
22,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0,
0.32335174083709717,
0
],
[
0.5,
0.17664825916290283,
0
],
[
0.5,
0.8233517408370972,
0
],
[
0,
0.6766482591629028,
0
],
[
0.34481462836265564,
0,
0.786810576915741
],
[
0.655185341835022,
0,
0.21318945288658142
],
... | {
"a": 5.997912406921387,
"b": 10.468342781066895,
"c": 6.169920921325684,
"alpha": 90,
"beta": 90.166015625,
"gamma": 90
} | 12 | TiCl3 | hard_negative | false | null | 0.0092 | 0.002391 | -1.804791 | false | [
"halide"
] | null |
mp-2037445 | [
"Nb",
"Te"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.31994351744651794,
0,
0.10747119784355164
],
[
0.6800564527511597,
0,
0.892528772354126
],
[
0.24759718775749207,
0,
0.37393060326576233
],
[
0.7524028420448303,
0,
0.6260693669319153
],
[
0.8199435472488403,
0.5,
0.10747119784355164
... | {
"a": 16.084243774414062,
"b": 3.667924165725708,
"c": 10.495109558105469,
"alpha": 90,
"beta": 119.27517700195312,
"gamma": 90
} | 12 | Nb2Te3 | hard_negative | false | null | 0 | 0.026131 | -0.521706 | true | [
"metallic"
] | null |
mp-2039668 | [
"F",
"V"
] | [
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.11779952794313431,
0,
0.3182361125946045
],
[
0.10658431798219681,
0.5,
0.7644201517105103
],
[
0.8822004795074463,
0,
0.6817638874053955
],
[
0.8934156894683838,
0.5,
0.2355798631906509... | {
"a": 10.109638214111328,
"b": 3.028306722640991,
"c": 4.657514572143555,
"alpha": 90,
"beta": 116.54569244384766,
"gamma": 90
} | 12 | VF4 | general_inorganic | false | null | 1.5689 | 0.055454 | -2.982008 | false | [
"halide"
] | null |
mp-2045196 | [
"Co",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36 | 2 | [
[
0.5518871545791626,
0.5,
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],
[
0.9481128454208374,
0,
0.8439865112304688
],
[
0.6508948802947998,
0.5,
0.4481014907360077
],
[
0.8491051197052002,
0,
0.5518985390663147
],
[
0.05188718065619469,
0,
0.15601345896720886
... | {
"a": 8.496797561645508,
"b": 5.104710578918457,
"c": 12.258329391479492,
"alpha": 90,
"beta": 103.8519515991211,
"gamma": 90
} | 12 | Tb2Co7 | hard_negative | false | null | 0 | 0 | -0.105381 | true | [
"metallic"
] | null |
mp-2047263 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 110 | 2 | [
[
0.6241465210914612,
0.5,
0.5977910161018372
],
[
0.9648052453994751,
0,
0.7865188717842102
],
[
0.6953743100166321,
0,
0.1477988213300705
],
[
0.5571590662002563,
0,
0.5458794832229614
],
[
0.5146267414093018,
0,
0.8967836499214172
],
... | {
"a": 25.541955947875977,
"b": 5.125548362731934,
"c": 13.98595142364502,
"alpha": 90,
"beta": 102.435546875,
"gamma": 90
} | 12 | Mg4Zn7 | hard_negative | false | null | 0 | 0 | -0.146479 | true | [
"metallic"
] | null |
mp-21405 | [
"Se",
"In"
] | [
49,
49,
49,
49,
34,
34,
34,
34
] | 8 | 2 | [
[
0.3882032632827759,
0.5,
0.04684136062860489
],
[
0.11179675161838531,
0,
0.9531586170196533
],
[
0.8882032632827759,
0,
0.04684136062860489
],
[
0.6117967367172241,
0.5,
0.9531586170196533
],
[
0.16092759370803833,
0.5,
0.668955624103546... | {
"a": 11.652785301208496,
"b": 4.109297752380371,
"c": 5.072996616363525,
"alpha": 90,
"beta": 109.85783386230469,
"gamma": 90
} | 12 | InSe | general_inorganic | false | null | 1.0804 | 0.036672 | -0.640055 | false | null | null |
mp-21589 | [
"Ni",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 44 | 2 | [
[
0.5406547784805298,
0.7121513485908508,
0.31030258536338806
],
[
0.4593452513217926,
0.7121513485908508,
0.6896973848342896
],
[
0.9593452215194702,
0.7878486514091492,
0.6896973848342896
],
[
0.0406547486782074,
0.7878486514091492,
0.31030258536338806
... | {
"a": 9.833041191101074,
"b": 7.807723522186279,
"c": 8.391817092895508,
"alpha": 90,
"beta": 125.38338470458984,
"gamma": 90
} | 12 | Ga9Ni13 | hard_negative | false | null | 0 | 0 | -0.375778 | true | [
"metallic"
] | null |
mp-22510 | [
"Fe",
"Ge"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.705905020236969,
0.5,
0.3643200993537903
],
[
0.794094979763031,
0,
0.6356799006462097
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.2059050053358078,
0,
0.3643200993537903
],
... | {
"a": 11.64702033996582,
"b": 3.966315507888794,
"c": 4.894999980926514,
"alpha": 90,
"beta": 104.13220977783203,
"gamma": 90
} | 12 | FeGe | hard_negative | false | null | 0 | 0.019821 | -0.102325 | true | [
"metallic"
] | null |
mp-22700 | [
"V",
"Se"
] | [
23,
23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 2 | [
[
0.7448312640190125,
0,
0.6767944097518921
],
[
0.7551687359809875,
0.5,
0.3232055902481079
],
[
0,
0,
0
],
[
0.24483124911785126,
0.5,
0.6767944097518921
],
[
0.25516873598098755,
0,
0.3232055902481079
],
[
0.5,
0.5,
0
]... | {
"a": 13.419809341430664,
"b": 3.424224376678467,
"c": 6.166009902954102,
"alpha": 90,
"beta": 115.8255386352539,
"gamma": 90
} | 12 | V3Se4 | hard_negative | false | null | 0 | 0 | -0.913764 | true | [
"metallic"
] | null |
mp-22853 | [
"Cl",
"Mo"
] | [
42,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.5,
0.3536820113658905,
0
],
[
0.5,
0.6463180184364319,
0
],
[
0,
0.8536819815635681,
0
],
[
0,
0.1463180035352707,
0
],
[
0.23184700310230255,
0,
0.2491230070590973
],
[
0.7681530117988586,
0,
0.7508770227432251
],
[... | {
"a": 6.282355785369873,
"b": 10.036109924316406,
"c": 6.959779739379883,
"alpha": 90,
"beta": 107.53687286376953,
"gamma": 90
} | 12 | MoCl3 | general_inorganic | false | null | 0.1501 | 0.034383 | -0.999824 | false | [
"halide"
] | null |
mp-23219 | [
"Cu",
"Br"
] | [
29,
29,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.49684321880340576,
0,
0.768532931804657
],
[
0.5031567811965942,
0,
0.23146703839302063
],
[
0.9968432188034058,
0.5,
0.768532931804657
],
[
0.003156794933602214,
0.5,
0.23146703839302063
... | {
"a": 7.234737873077393,
"b": 3.5115487575531006,
"c": 7.276421070098877,
"alpha": 90,
"beta": 119.69715881347656,
"gamma": 90
} | 12 | CuBr2 | hard_negative | false | null | 0 | 0.008433 | -0.663809 | true | [
"halide",
"metallic"
] | null |
mp-23307 | [
"Cl",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
17,
17,
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17,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 72 | 2 | [
[
0.8332916498184204,
0.6099160313606262,
0.522606611251831
],
[
0.16670836508274078,
0.6099160313606262,
0.47739335894584656
],
[
0.16670836508274078,
0.3900839388370514,
0.47739335894584656
],
[
0.8332916498184204,
0.3900839388370514,
0.522606611251831
... | {
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"b": 18.177698135375977,
"c": 6.007150650024414,
"alpha": 90,
"beta": 90.46623229980469,
"gamma": 90
} | 12 | NbCl5 | general_inorganic | false | null | 2.2227 | 0 | -1.370875 | false | [
"halide"
] | null |
mp-2353328 | [
"Cl",
"Zr"
] | [
40,
40,
40,
40,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0,
0.6803732514381409,
0
],
[
0.5,
0.8196267485618591,
0
],
[
0.5,
0.18037325143814087,
0
],
[
0,
0.31962674856185913,
0
],
[
0.3377910256385803,
0,
0.8079879283905029
],
[
0.6622089743614197,
0,
0.19201210141181946
],
... | {
"a": 6.159972667694092,
"b": 11.052125930786133,
"c": 7.018901348114014,
"alpha": 90,
"beta": 90.11579895019531,
"gamma": 90
} | 12 | ZrCl3 | hard_negative | false | null | 0.0689 | 0.0536 | -1.906631 | false | [
"halide"
] | null |
mp-2409 | [
"Ni",
"Sb"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0,
0.2477319836616516,
0
],
[
0,
0.7522680163383484,
0
],
[
0.3720385730266571,
0,
0.14953340590000153
],
[
0.1279614269733429,
0.5,
0.8504666090011597
],
[
0.3969188332557678,
0.5,
0.5958977937698364
],
[
0.10308115184307098,
... | {
"a": 12.838022232055664,
"b": 5.397148609161377,
"c": 6.076510429382324,
"alpha": 90,
"beta": 117.86983489990234,
"gamma": 90
} | 12 | Ni5Sb2 | hard_negative | false | null | 0 | 0.024253 | -0.121018 | true | [
"metallic"
] | null |
mp-2457 | [
"O",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.9666808843612671,
0,
0.1875145435333252
],
[
0.5333191156387329,
0.5,
0.8124854564666748
],
[
0.6907597184181213,
0,
0.13750062882900238
],
[
0.8092402815818787,
0.5,
0.8624993562698364
],
[
0.6349638104438782,
0,
0.48751863837242126
... | {
"a": 13.976713180541992,
"b": 3.5125226974487305,
"c": 8.651261329650879,
"alpha": 90,
"beta": 100.0594482421875,
"gamma": 90
} | 12 | Tb2O3 | general_inorganic | false | null | 3.9407 | 0.024932 | -3.957249 | false | [
"oxide"
] | null |
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