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-30828 | [
"Sr",
"Pb"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
82,
82,
82,
82
] | 12 | 2 | [
[
0.25,
0.4802166521549225,
0.18063625693321228
],
[
0.75,
0.5197833776473999,
0.8193637132644653
],
[
0.25,
0.9802166223526001,
0.3193637430667877
],
[
0.75,
0.01978336088359356,
0.6806362867355347
],
[
0.75,
0.15554922819137573,
0.0748167... | {
"a": 5.440729141235352,
"b": 8.517936706542969,
"c": 10.152766227722168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr2Pb | hard_negative | false | null | 0 | 0 | -0.689152 | true | [
"metallic"
] | null |
mp-30838 | [
"Pd",
"Th"
] | [
90,
90,
90,
90,
46,
46,
46,
46
] | 8 | 2 | [
[
0.25,
0.6397197842597961,
0.6794258952140808
],
[
0.75,
0.36028021574020386,
0.3205741047859192
],
[
0.75,
0.13971978425979614,
0.8205741047859192
],
[
0.25,
0.8602802157402039,
0.179425910115242
],
[
0.25,
0.14894552528858185,
0.54828745... | {
"a": 4.571650981903076,
"b": 5.8652167320251465,
"c": 7.290164470672607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ThPd | hard_negative | false | null | 0 | 0 | -0.778748 | true | [
"metallic"
] | null |
mp-30843 | [
"Sr",
"Pt"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 40 | 2 | [
[
0.6561992168426514,
0.45647066831588745,
0.3817595839500427
],
[
0.15619920194149017,
0.043529339134693146,
0.6182404160499573
],
[
0.8438007831573486,
0.9564706683158875,
0.11824042350053787
],
[
0.343800812959671,
0.5435293316841125,
0.8817595839500427... | {
"a": 7.192221641540527,
"b": 7.979111671447754,
"c": 24.37032127380371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr7Pt3 | hard_negative | false | null | 0 | 0 | -0.639294 | true | [
"metallic"
] | null |
mp-30884 | [
"Zn",
"Y"
] | [
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
[
0.25,
0.2758253812789917,
0.6592217087745667
],
[
0.75,
0.7241746187210083,
0.34077829122543335
],
[
0.25,
0.7758253812789917,
0.8407782912254333
],
[
0.75,
0.2241746336221695,
0.15922172367572784
],
[
0.25,
0.5390329360961914,
0.10926181... | {
"a": 4.349642753601074,
"b": 6.609070777893066,
"c": 10.044143676757812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YZn3 | hard_negative | false | null | 0 | 0 | -0.400875 | true | [
"metallic"
] | null |
mp-31086 | [
"Na",
"P"
] | [
11,
11,
11,
11,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0.25,
0.09297247976064682,
0.425814688205719
],
[
0.75,
0.907027542591095,
0.574185311794281
],
[
0.75,
0.592972457408905,
0.0741853192448616
],
[
0.25,
0.4070275127887726,
0.925814688205719
],
[
0.012727689929306507,
0.09224747866392136,
... | {
"a": 6.528651237487793,
"b": 7.007112979888916,
"c": 10.993451118469238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NaP5 | general_inorganic | false | null | 1.3958 | 0.00996 | -0.231193 | false | null | null |
mp-31394 | [
"Ca",
"Sn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 52 | 2 | [
[
0.9967430233955383,
0.6747890114784241,
0.33641400933265686
],
[
0.49674299359321594,
0.8252109885215759,
0.16358600556850433
],
[
0.5032569766044617,
0.17478899657726288,
0.6635860204696655
],
[
0.0032569998875260353,
0.3252109885215759,
0.8364139795303... | {
"a": 7.936945915222168,
"b": 8.506549835205078,
"c": 23.906879425048828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca7Sn6 | hard_negative | false | null | 0 | 0.011303 | -0.639668 | true | [
"metallic"
] | null |
mp-351 | [
"Si",
"Ni"
] | [
14,
14,
14,
14,
28,
28,
28,
28
] | 8 | 2 | [
[
0.75,
0.8210893869400024,
0.5823244452476501
],
[
0.25,
0.17891062796115875,
0.41767558455467224
],
[
0.75,
0.32108935713768005,
0.9176755547523499
],
[
0.25,
0.6789106130599976,
0.08232443034648895
],
[
0.25,
0.5079498291015625,
0.688520... | {
"a": 3.3212971687316895,
"b": 5.14153528213501,
"c": 5.569775104522705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiNi | hard_negative | false | null | 0 | 0 | -0.470655 | true | [
"metallic"
] | null |
mp-389 | [
"Si",
"Pd"
] | [
14,
14,
14,
14,
46,
46,
46,
46
] | 8 | 2 | [
[
0.25,
0.6765738725662231,
0.07213815301656723
],
[
0.75,
0.32342612743377686,
0.9278618693351746
],
[
0.25,
0.17657387256622314,
0.4278618395328522
],
[
0.75,
0.8234261274337769,
0.5721381306648254
],
[
0.25,
0.5034639835357666,
0.6914570... | {
"a": 3.4403274059295654,
"b": 5.601701736450195,
"c": 6.13785457611084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiPd | hard_negative | false | null | 0 | 0.001982 | -0.507645 | true | [
"metallic"
] | null |
mp-405 | [
"Ga",
"Pd"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 28 | 2 | [
[
0.75,
0.7023637294769287,
0.4561839997768402
],
[
0.25,
0.2976362705230713,
0.5438159704208374
],
[
0.75,
0.2023637294769287,
0.04381600022315979
],
[
0.25,
0.7976362705230713,
0.9561840295791626
],
[
0.75,
0.167262002825737,
0.3239654302... | {
"a": 4.07776403427124,
"b": 5.466355800628662,
"c": 18.483003616333008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ga2Pd5 | hard_negative | false | null | 0 | 0 | -0.567333 | true | [
"metallic"
] | null |
mp-427 | [
"Fe",
"As"
] | [
26,
26,
26,
26,
33,
33,
33,
33
] | 8 | 2 | [
[
0.75,
0.49184709787368774,
0.6881342530250549
],
[
0.25,
0.5081529021263123,
0.31186577677726746
],
[
0.75,
0.9918470978736877,
0.8118657469749451
],
[
0.25,
0.0081529151648283,
0.18813423812389374
],
[
0.75,
0.3067704737186432,
0.0803191... | {
"a": 3.3939921855926514,
"b": 5.579416275024414,
"c": 6.02362060546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | FeAs | hard_negative | false | null | 0 | 0 | -0.197707 | true | [
"metallic"
] | null |
mp-438 | [
"S",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.75,
0.23515984416007996,
0.5441576838493347
],
[
0.25,
0.7648401260375977,
0.4558422863483429
],
[
0.75,
0.7351598739624023,
0.9558423161506653
],
[
0.25,
0.26484015583992004,
0.044157709926366806
],
[
0.25,
0.14485734701156616,
0.79573... | {
"a": 4.0542216300964355,
"b": 7.51249885559082,
"c": 15.666276931762695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd2S3 | general_inorganic | false | null | 0.7596 | 0 | -2.376582 | false | [
"sulfide"
] | null |
mp-504783 | [
"S",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.3132311701774597,
0.9932538866996765
],
[
0.75,
0.6867688298225403,
0.006746139843016863
],
[
0.75,
0.8132311701774597,
0.5067461133003235
],
[
0.25,
0.1867688149213791,
0.4932538568973541
],
[
0.25,
0.5050050020217896,
0.30901467... | {
"a": 3.992022752761841,
"b": 10.610315322875977,
"c": 10.875748634338379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Np2S3 | hard_negative | false | null | 0 | 0 | -2.163277 | true | [
"sulfide",
"metallic"
] | null |
mp-505002 | [
"Sc",
"As"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
0.8096199631690979,
0.9465056657791138,
0.07128424197435379
],
[
0.3096199333667755,
0.05349436029791832,
0.4287157654762268
],
[
0.1903800666332245,
0.4465056359767914,
0.9287157654762268
],
[
0.6903800368309021,
0.5534943342208862,
0.5712842345237732
... | {
"a": 7.256265640258789,
"b": 8.156463623046875,
"c": 10.757759094238281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc5As3 | hard_negative | false | null | 0 | 0 | -1.232108 | true | [
"metallic"
] | null |
mp-505071 | [
"Si",
"Pd"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 44 | 2 | [
[
0.75,
0.6305041313171387,
0.21115396916866302
],
[
0.25,
0.36949586868286133,
0.7888460159301758
],
[
0.75,
0.13050414621829987,
0.2888460159301758
],
[
0.25,
0.8694958686828613,
0.7111539840698242
],
[
0.75,
0.7733139991760254,
0.8212165... | {
"a": 7.468045234680176,
"b": 9.083113670349121,
"c": 9.47092056274414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Si2Pd9 | hard_negative | false | null | 0 | 0 | -0.446215 | true | [
"metallic"
] | null |
mp-505319 | [
"F",
"Pt"
] | [
78,
78,
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.9133362174034119,
0.75,
0.873906135559082
],
[
0.41333621740341187,
0.25,
0.626093864440918
],
[
0.08666379004716873,
0.25,
0.12609386444091797
],
[
0.5866637825965881,
0.75,
0.37390613555908203
],
[
0.22929994761943817,
0.75,
0.9930607... | {
"a": 4.844353199005127,
"b": 8.422760963439941,
"c": 9.075288772583008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PtF6 | hard_negative | false | null | 0 | 0 | -1.151998 | true | [
"halide",
"metallic"
] | null |
mp-505539 | [
"Cr",
"As"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
0.6517099738121033,
0.75,
0.708145022392273
],
[
0.15171000361442566,
0.25,
0.791854977607727
],
[
0.34828999638557434,
0.25,
0.29185500741004944
],
[
0.8482900261878967,
0.75,
0.20814499258995056
],
[
0.19406400620937347,
0.75,
0.7494220... | {
"a": 6.334418773651123,
"b": 7.398807048797607,
"c": 9.260396957397461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cr5As3 | hard_negative | false | null | 0 | 0.1263 | -0.012909 | true | [
"metallic"
] | null |
mp-505541 | [
"V",
"As"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
0.6497949957847595,
0.75,
0.7216140031814575
],
[
0.14979499578475952,
0.25,
0.7783859968185425
],
[
0.3502050042152405,
0.25,
0.2783859968185425
],
[
0.8502050042152405,
0.75,
0.22161400318145752
],
[
0.1987600028514862,
0.75,
0.75239300... | {
"a": 6.4639458656311035,
"b": 7.521615982055664,
"c": 9.429475784301758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | V5As3 | hard_negative | false | null | 0 | 0.045485 | -0.544711 | true | [
"metallic"
] | null |
mp-505682 | [
"Te",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 36 | 2 | [
[
0.25,
0.14880439639091492,
0.3912466764450073
],
[
0.75,
0.8511956334114075,
0.6087533235549927
],
[
0.75,
0.6488043665885925,
0.10875332355499268
],
[
0.25,
0.3511956036090851,
0.8912466764450073
],
[
0.25,
0.4527299404144287,
0.33999010... | {
"a": 4.073443412780762,
"b": 11.505446434020996,
"c": 22.07935905456543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy2Te | hard_negative | false | null | 0 | 0 | -1.02817 | true | [
"metallic"
] | null |
mp-505759 | [
"Zr",
"Sb"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.4723377525806427,
0.75,
0.5033327341079712
],
[
0.9723377227783203,
0.25,
0.9966672658920288
],
[
0.5276622772216797,
0.25,
0.4966672658920288
],
[
0.02766224928200245,
0.75,
0.0033327399287372828
],
[
0.3185371160507202,
0.75,
0.233208... | {
"a": 7.609220504760742,
"b": 8.849979400634766,
"c": 10.845137596130371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Zr5Sb3 | hard_negative | false | null | 0 | 0 | -0.774957 | true | [
"metallic"
] | null |
mp-510412 | [
"Si",
"Ru"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.75,
0.49482646584510803,
0.10345984995365143
],
[
0.25,
0.5051735639572144,
0.8965401649475098
],
[
0.75,
0.9948264360427856,
0.3965401351451874
],
[
0.25,
0.005173540208488703,
0.6034598350524902
],
[
0.75,
0.34914761781692505,
0.53368... | {
"a": 4.013298034667969,
"b": 5.183533668518066,
"c": 17.134429931640625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Si3Ru4 | hard_negative | false | null | 0 | 0.010772 | -0.550256 | true | [
"metallic"
] | null |
mp-510752 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.25,
0.6076160073280334,
0.7542409896850586
],
[
0.75,
0.8923839926719666,
0.2542409896850586
],
[
0.25,
0.10761599987745285,
0.7457590103149414
],
[
0.75,
0.39238399267196655,
0.2457589954137802
],
[
0.25,
0.651233971118927,
0.098472997... | {
"a": 2.830038070678711,
"b": 6.4615159034729,
"c": 12.33154582977295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CuO | hard_negative | false | null | 0.0223 | 0.152785 | -0.79001 | false | [
"oxide"
] | null |
mp-540572 | [
"N",
"Cl"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 48 | 2 | [
[
0.8946269750595093,
0.25,
0.050956498831510544
],
[
0.3946269452571869,
0.25,
0.44904351234436035
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[
0.10537304729223251,
0.75,
0.9490435123443604
],
[
0.6053730249404907,
0.75,
0.5509564876556396
],
[
0.8071597814559937,
0.25,
0.350089... | {
"a": 7.602024555206299,
"b": 9.39897346496582,
"c": 16.632492065429688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NCl3 | general_inorganic | false | null | 2.1844 | 0.507523 | 0.507523 | false | [
"halide"
] | null |
mp-540703 | [
"S",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
16,
16,
16,
16
] | 12 | 2 | [
[
0.75,
0.4757937490940094,
0.3288761079311371
],
[
0.25,
0.5242062211036682,
0.6711238622665405
],
[
0.75,
0.9757937788963318,
0.17112387716770172
],
[
0.25,
0.024206239730119705,
0.8288761377334595
],
[
0.75,
0.3551543354988098,
0.9259093... | {
"a": 5.389622211456299,
"b": 8.6788911819458,
"c": 10.505261421203613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cs2S | general_inorganic | false | null | 2.0952 | 0 | -1.192438 | false | [
"sulfide"
] | null |
mp-540786 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60 | 2 | [
[
0.25,
0.6298969984054565,
0.7048640251159668
],
[
0.25,
0.8701030015945435,
0.2048639953136444
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[
0.75,
0.37010300159454346,
0.2951360046863556
],
[
0.75,
0.12989699840545654,
0.7951359748840332
],
[
0.75,
0.3010390102863312,
0.64760798... | {
"a": 5.630167007446289,
"b": 6.947453022003174,
"c": 25.093717575073242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mo4O11 | hard_negative | false | null | 0 | 0.005642 | -1.939445 | true | [
"oxide",
"metallic"
] | null |
mp-540791 | [
"Si",
"Rh"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 28 | 2 | [
[
0.25,
0.38678842782974243,
0.14320673048496246
],
[
0.75,
0.6132115721702576,
0.8567932844161987
],
[
0.75,
0.8867884278297424,
0.35679328441619873
],
[
0.25,
0.11321155726909637,
0.6432067155838013
],
[
0.75,
0.22135497629642487,
0.23173... | {
"a": 3.622420072555542,
"b": 5.828087329864502,
"c": 18.83172607421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Si4Rh3 | hard_negative | false | null | 0 | 0 | -0.734547 | true | [
"metallic"
] | null |
mp-541189 | [
"P",
"Se"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
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15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 56 | 2 | [
[
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0.4275830090045929,
0.2427549958229065
],
[
0.35558798909187317,
0.5724170207977295,
0.7572450041770935
],
[
0.6444119811058044,
0.9275829792022705,
0.2572450041770935
],
[
0.14441199600696564,
0.0724169984459877,
0.7427549958229065
... | {
"a": 10.606952667236328,
"b": 11.891515731811523,
"c": 14.950322151184082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | P4Se3 | general_inorganic | false | null | 2.1729 | 0.014979 | -0.062572 | false | null | null |
mp-542587 | [
"Ge",
"Pt"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78,
78,
78,
78,
78
] | 20 | 2 | [
[
0.25,
0.9374875426292419,
0.42921337485313416
],
[
0.25,
0.8402067422866821,
0.7319602370262146
],
[
0.75,
0.06251244992017746,
0.5707866549491882
],
[
0.25,
0.5625124573707581,
0.9292133450508118
],
[
0.75,
0.4114817976951599,
0.38849863... | {
"a": 3.4687399864196777,
"b": 6.2048444747924805,
"c": 16.383590698242188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ge3Pt2 | hard_negative | false | null | 0 | 0 | -0.42156 | true | [
"metallic"
] | null |
mp-542640 | [
"Ge",
"Pt"
] | [
32,
32,
32,
32,
78,
78,
78,
78
] | 8 | 2 | [
[
0.75,
0.8139321804046631,
0.5880128741264343
],
[
0.25,
0.1860678344964981,
0.4119871258735657
],
[
0.75,
0.3139321506023407,
0.9119871258735657
],
[
0.25,
0.6860678195953369,
0.08801285922527313
],
[
0.75,
0.0018518399447202682,
0.192708... | {
"a": 3.730031728744507,
"b": 5.756012439727783,
"c": 6.111563682556152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GePt | hard_negative | false | null | 0 | 0 | -0.485954 | true | [
"metallic"
] | null |
mp-542828 | [
"Si",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.14608164131641388,
0.4891617000102997,
0.25
],
[
0.6460816264152527,
0.010838289745151997,
0.25
],
[
0.3539183735847473,
0.9891617298126221,
0.75
],
[
0.8539183735847473,
0.5108382701873779,
0.75
],
[
0.4695242643356323,
0.3173290491104126,... | {
"a": 7.437740325927734,
"b": 7.672801494598389,
"c": 14.547906875610352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy5Si4 | hard_negative | false | null | 0 | 0.016352 | -0.829556 | true | [
"metallic"
] | null |
mp-542829 | [
"Si",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.6476380825042725,
0.9888734221458435,
0.25
],
[
0.14763811230659485,
0.5111265778541565,
0.25
],
[
0.8523619174957275,
0.4888734519481659,
0.75
],
[
0.35236188769340515,
0.011126560159027576,
0.75
],
[
0.9713733792304993,
0.8166394233703613... | {
"a": 7.380362510681152,
"b": 7.633166313171387,
"c": 14.478400230407715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ho5Si4 | hard_negative | false | null | 0 | 0.018303 | -0.826728 | true | [
"metallic"
] | null |
mp-543051 | [
"Sb",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.19439193606376648,
0.562793493270874,
0.4390546679496765
],
[
0.6943919062614441,
0.937206506729126,
0.06094532832503319
],
[
0.8056080937385559,
0.06279352307319641,
0.5609453320503235
],
[
0.3056080639362335,
0.4372064769268036,
0.9390546679496765
... | {
"a": 7.904501914978027,
"b": 9.075555801391602,
"c": 11.557021141052246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Lu5Sb3 | hard_negative | false | null | 0 | 0 | -0.950091 | true | [
"metallic"
] | null |
mp-543052 | [
"Sb",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.8089041113853455,
0.9399023652076721,
0.06641095876693726
],
[
0.30890408158302307,
0.060097649693489075,
0.43358904123306274
],
[
0.19109590351581573,
0.43990233540534973,
0.9335890412330627
],
[
0.6910958886146545,
0.5600976347923279,
0.5664109587669... | {
"a": 8.024063110351562,
"b": 9.119349479675293,
"c": 11.682019233703613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm5Sb3 | hard_negative | false | null | 0 | 0 | -1.001503 | true | [
"metallic"
] | null |
mp-555003 | [
"F",
"W"
] | [
74,
74,
74,
74,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
0.5830095410346985,
0.75,
0.37213289737701416
],
[
0.08300954848527908,
0.25,
0.12786710262298584
],
[
0.4169904589653015,
0.25,
0.6278671026229858
],
[
0.9169904589653015,
0.75,
0.8721328973770142
],
[
0.5707600712776184,
0.40337514877319336... | {
"a": 4.96240758895874,
"b": 8.53872013092041,
"c": 9.385133743286133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | WF6 | general_inorganic | false | null | 5.3735 | 0 | -2.809382 | false | [
"halide"
] | null |
mp-555585 | [
"F",
"Ba"
] | [
56,
56,
56,
56,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.75,
0.7491609454154968,
0.3832094073295593
],
[
0.25,
0.7508390545845032,
0.8832094073295593
],
[
0.25,
0.2508390545845032,
0.6167905926704407
],
[
0.75,
0.24916096031665802,
0.11679059267044067
],
[
0.25,
0.5304082632064819,
0.17041392... | {
"a": 4.052608966827393,
"b": 6.713526725769043,
"c": 7.978511333465576,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaF2 | general_inorganic | false | null | 6.8553 | 0.018715 | -4.143687 | false | [
"halide"
] | null |
mp-556767 | [
"F",
"Cl"
] | [
17,
17,
17,
17,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.6147066354751587,
0.75,
0.16026991605758667
],
[
0.3852933943271637,
0.25,
0.8397300839424133
],
[
0.8852933645248413,
0.75,
0.6602699160575867
],
[
0.1147066205739975,
0.25,
0.33973008394241333
],
[
0.903315544128418,
0.75,
0.044032398... | {
"a": 4.396761894226074,
"b": 6.052426338195801,
"c": 8.573460578918457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ClF3 | general_inorganic | false | null | 2.6321 | 0.002995 | -0.615299 | false | [
"halide"
] | null |
mp-557259 | [
"F",
"Mo"
] | [
42,
42,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
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0.25,
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],
[
0.5696953535079956,
0.75,
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],
[
0.9303046464920044,
0.75,
0.12831032276153564
],
[
0.430304616689682,
0.25,
0.37168967723846436
],
[
0.22611908614635468,
0.75,
0.008208700... | {
"a": 4.895642280578613,
"b": 8.535609245300293,
"c": 9.367660522460938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MoF6 | general_inorganic | false | null | 4.1687 | 0 | -2.636014 | false | [
"halide"
] | null |
mp-560553 | [
"F",
"Ir"
] | [
77,
77,
77,
77,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
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0.25,
0.872884213924408
],
[
0.9098530411720276,
0.25,
0.37288418412208557
],
[
0.4098530113697052,
0.75,
0.12711581587791443
],
[
0.0901469811797142,
0.75,
0.627115786075592
],
[
0.24754031002521515,
0.5955522060394287,
... | {
"a": 4.929218292236328,
"b": 8.5009765625,
"c": 9.301168441772461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | IrF6 | general_inorganic | false | null | 0.7714 | 0 | -1.533849 | false | [
"halide"
] | null |
mp-561848 | [
"C",
"O"
] | [
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
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0.3637099862098694,
0.75
],
[
0.6872429847717285,
0.9239220023155212,
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],
[
0.1872429996728897,
0.5760779976844788,
0.4967400133609772
],
[
0.3127569854259491,
0.07607799768447876,
0.4967400133609772
],
[
0.69... | {
"a": 5.381828784942627,
"b": 10.287370681762695,
"c": 12.720486640930176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | C3O2 | general_inorganic | false | null | 3.9183 | 0.509923 | -0.551311 | false | [
"oxide"
] | null |
mp-561877 | [
"F",
"Ho"
] | [
67,
67,
67,
67,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
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0.75
],
[
0.9373151063919067,
0.63042151927948,
0.75
],
[
0.06268487870693207,
0.36957848072052,
0.25
],
[
0.43731510639190674,
0.86957848072052,
0.25
],
[
0.8785378336906433,
0.3344692289829254,
0.... | {
"a": 4.34839391708374,
"b": 6.318332672119141,
"c": 6.797787666320801,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | HoF3 | general_inorganic | false | null | 7.7482 | 0 | -4.494034 | false | [
"halide"
] | null |
mp-567314 | [
"Ni",
"Er"
] | [
68,
68,
68,
68,
28,
28,
28,
28
] | 8 | 2 | [
[
0.75,
0.8673871755599976,
0.8196399211883545
],
[
0.25,
0.13261282444000244,
0.1803600937128067
],
[
0.25,
0.36738717555999756,
0.6803600788116455
],
[
0.75,
0.6326128244400024,
0.3196398913860321
],
[
0.25,
0.8764063119888306,
0.53550100... | {
"a": 4.074291229248047,
"b": 5.345539093017578,
"c": 7.000139236450195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ErNi | hard_negative | false | null | 0 | 0 | -0.482307 | true | [
"metallic"
] | null |
mp-567744 | [
"Br",
"Sr"
] | [
38,
38,
38,
38,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0.25,
0.1313738077878952,
0.8316403031349182
],
[
0.75,
0.8686261773109436,
0.1683596819639206
],
[
0.25,
0.3686261773109436,
0.3316403329372406
],
[
0.75,
0.6313738226890564,
0.6683596968650818
],
[
0.75,
0.6220923066139221,
0.3911838531... | {
"a": 4.737529754638672,
"b": 7.833407402038574,
"c": 11.395907402038574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrBr2 | general_inorganic | false | null | 4.4697 | 0.001216 | -2.50414 | false | [
"halide"
] | null |
mp-567800 | [
"Si",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.36133384704589844,
0.4904426634311676,
0.75
],
[
0.8123035430908203,
0.18092027306556702,
0.1218787208199501
],
[
0.6386661529541016,
0.50955730676651,
0.25
],
[
0.3123035430908203,
0.319079726934433,
0.3781212866306305
],
[
0.9628542065620422,... | {
"a": 7.66701602935791,
"b": 7.850828170776367,
"c": 14.971280097961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm5Si4 | hard_negative | false | null | 0 | 0 | -0.794341 | true | [
"metallic"
] | null |
mp-568284 | [
"Sr",
"I"
] | [
38,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0.25,
0.1319040060043335,
0.1701750010251999
],
[
0.75,
0.6319040060043335,
0.3298250138759613
],
[
0.25,
0.3680959939956665,
0.6701750159263611
],
[
0.75,
0.8680959939956665,
0.8298249840736389
],
[
0.25,
0.37697601318359375,
0.391847014... | {
"a": 5.015495777130127,
"b": 8.5009765625,
"c": 12.536232948303223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrI2 | general_inorganic | false | null | 3.802 | 0 | -1.961198 | false | [
"halide"
] | null |
mp-568446 | [
"Si",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.528811514377594,
0.31761083006858826,
0.5989858508110046
],
[
0.028811495751142502,
0.18238916993141174,
0.5989858508110046
],
[
0.8173757791519165,
0.3204319179058075,
0.12325667589902878
],
[
0.3173757791519165,
0.1795680671930313,
0.1232566758990287... | {
"a": 7.342076778411865,
"b": 7.60011100769043,
"c": 14.373000144958496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Er5Si4 | hard_negative | false | null | 0 | 0.023615 | -0.815109 | true | [
"metallic"
] | null |
mp-568629 | [
"Ag",
"Yb"
] | [
70,
70,
70,
70,
47,
47,
47,
47
] | 8 | 2 | [
[
0.75,
0.8474231958389282,
0.8133119344711304
],
[
0.75,
0.6525768041610718,
0.313311904668808
],
[
0.25,
0.15257678925991058,
0.18668808043003082
],
[
0.25,
0.3474232256412506,
0.6866880655288696
],
[
0.25,
0.8470009565353394,
0.533961296... | {
"a": 4.71550989151001,
"b": 5.495677947998047,
"c": 7.138091087341309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YbAg | hard_negative | false | null | 0 | 0.042449 | -0.326113 | true | [
"metallic"
] | null |
mp-568716 | [
"Sr",
"Ag"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 40 | 2 | [
[
0.75,
0.8653050661087036,
0.6361302733421326
],
[
0.75,
0.6253931522369385,
0.3361892104148865
],
[
0.75,
0.6284075379371643,
0.9361364841461182
],
[
0.75,
0.8746068477630615,
0.8361892104148865
],
[
0.25,
0.1346949189901352,
0.3638696968... | {
"a": 4.731420040130615,
"b": 6.36950159072876,
"c": 42.0440788269043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrAg | hard_negative | false | null | 0 | 0 | -0.273446 | true | [
"metallic"
] | null |
mp-568761 | [
"Ag",
"Te"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 32 | 2 | [
[
0.4203290343284607,
0.9947366118431091,
0.9285099506378174
],
[
0.6966447830200195,
0.25,
0.15969140827655792
],
[
0.5796709656715393,
0.49473661184310913,
0.07149004936218262
],
[
0.19664476811885834,
0.75,
0.3403085768222809
],
[
0.284184932708... | {
"a": 4.783563137054443,
"b": 8.963525772094727,
"c": 20.050973892211914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AgTe | general_inorganic | false | null | 0.2411 | 0.000641 | -0.070751 | false | null | null |
mp-568846 | [
"Br",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 48 | 2 | [
[
0.9929618835449219,
0.12483862787485123,
0.1405566930770874
],
[
0.9929618835449219,
0.12483862787485123,
0.3594433069229126
],
[
0.5070381164550781,
0.624838650226593,
0.1405566930770874
],
[
0.49296191334724426,
0.37516137957572937,
0.8594433069229126
... | {
"a": 6.3374762535095215,
"b": 13.313275337219238,
"c": 19.097332000732422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TaBr5 | general_inorganic | false | null | 2.0361 | 0 | -1.38669 | false | [
"halide"
] | null |
mp-568865 | [
"Zr",
"Te"
] | [
40,
40,
40,
40,
52,
52,
52,
52
] | 8 | 2 | [
[
0.75,
0.312715619802475,
0.9926648736000061
],
[
0.75,
0.18728439509868622,
0.4926648437976837
],
[
0.25,
0.6872844099998474,
0.007335150148719549
],
[
0.25,
0.8127155900001526,
0.5073351263999939
],
[
0.25,
0.4240065813064575,
0.70846492... | {
"a": 3.8186206817626953,
"b": 6.996328830718994,
"c": 7.434665679931641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrTe | hard_negative | false | null | 0 | 0.026025 | -1.016841 | true | [
"metallic"
] | null |
mp-569094 | [
"P",
"Se"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 112 | 2 | [
[
0.8573129773139954,
0.5028250217437744,
0.24461999535560608
],
[
0.25,
0.7275890111923218,
0.3327780067920685
],
[
0.75,
0.3214769959449768,
0.8989369869232178
],
[
0.14268699288368225,
0.497175008058548,
0.7553799748420715
],
[
0.642687022686004... | {
"a": 10.448516845703125,
"b": 12.728906631469727,
"c": 28.446544647216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | P4Se3 | general_inorganic | false | null | 2.1792 | 0.012688 | -0.064863 | false | null | null |
mp-569152 | [
"Cl",
"Sn"
] | [
50,
50,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.75,
0.7733933329582214,
0.5625993013381958
],
[
0.25,
0.22660666704177856,
0.4374007284641266
],
[
0.25,
0.7266066670417786,
0.06259927898645401
],
[
0.75,
0.27339333295822144,
0.9374006986618042
],
[
0.25,
0.5220481753349304,
0.8527116... | {
"a": 4.289538383483887,
"b": 8.063626289367676,
"c": 9.622642517089844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SnCl2 | general_inorganic | false | null | 3.0724 | 0.00046 | -1.054579 | false | [
"halide"
] | null |
mp-569322 | [
"Te",
"Ir"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77
] | 12 | 2 | [
[
0.25,
0.764468252658844,
0.949993908405304
],
[
0.25,
0.735531747341156,
0.44999393820762634
],
[
0.25,
0.295258104801178,
0.8070929050445557
],
[
0.75,
0.2644682824611664,
0.550006091594696
],
[
0.75,
0.23553171753883362,
0.0500060692429... | {
"a": 4.020121097564697,
"b": 5.417764186859131,
"c": 13.497048377990723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Te2Ir | hard_negative | false | null | 0 | 0.01804 | -0.34848 | true | [
"metallic"
] | null |
mp-569347 | [
"Sn",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 36 | 2 | [
[
0.02808443084359169,
0.17849184572696686,
0.6010094881057739
],
[
0.3791668713092804,
0.8383871912956238,
0.8817856907844543
],
[
0.1208331435918808,
0.3383871912956238,
0.38178569078445435
],
[
0.4719155728816986,
0.6784918308258057,
0.10100945830345154... | {
"a": 8.347566604614258,
"b": 8.446589469909668,
"c": 15.980405807495117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd5Sn4 | hard_negative | false | null | 0 | 0 | -0.753106 | true | [
"metallic"
] | null |
mp-569388 | [
"Te",
"Ir"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.75,
0.6888551712036133,
0.24039721488952637
],
[
0.25,
0.22038346529006958,
0.4907781183719635
],
[
0.75,
0.4217202067375183,
0.13695892691612244
],
[
0.25,
0.3111448287963867,
0.7596027851104736
],
[
0.75,
0.07827979326248169,
0.636958... | {
"a": 4.03816032409668,
"b": 6.442073345184326,
"c": 22.83039093017578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Te2Ir | hard_negative | false | null | 0 | 0 | -0.36652 | true | [
"metallic"
] | null |
mp-569558 | [
"Al",
"Au"
] | [
13,
13,
13,
13,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0.75,
0.8668057322502136,
0.22276392579078674
],
[
0.25,
0.13319425284862518,
0.7772361040115356
],
[
0.25,
0.6331942677497864,
0.7227638959884644
],
[
0.75,
0.366805762052536,
0.27723607420921326
],
[
0.75,
0.3507625162601471,
0.57673054... | {
"a": 3.231882095336914,
"b": 6.845379829406738,
"c": 8.93056869506836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AlAu2 | hard_negative | false | null | 0 | 0 | -0.333313 | true | [
"metallic"
] | null |
mp-569605 | [
"Yb",
"Tl"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
81,
81,
81,
81
] | 12 | 2 | [
[
0.25,
0.6590096354484558,
0.4429325759410858
],
[
0.75,
0.3409903943538666,
0.5570673942565918
],
[
0.75,
0.9450739622116089,
0.2993572950363159
],
[
0.25,
0.05492604523897171,
0.7006427049636841
],
[
0.25,
0.15900962054729462,
0.05706742... | {
"a": 4.870381832122803,
"b": 6.789117336273193,
"c": 9.741519927978516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Yb2Tl | hard_negative | false | null | 0 | 0 | -0.362623 | true | [
"metallic"
] | null |
mp-569855 | [
"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,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 48 | 2 | [
[
0.4106328785419464,
0.3759816884994507,
0.35736724734306335
],
[
0.08936711400747299,
0.8759816884994507,
0.35736724734306335
],
[
0.9106329083442688,
0.12401831895112991,
0.6426327228546143
],
[
0.5893670916557312,
0.6240183115005493,
0.6426327228546143... | {
"a": 6.155327320098877,
"b": 11.687983512878418,
"c": 17.857440948486328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MoCl5 | hard_negative | false | null | 0 | 0.00027 | -0.935638 | true | [
"halide",
"metallic"
] | null |
mp-569989 | [
"C",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
6,
6,
6,
6
] | 12 | 2 | [
[
0.75,
0.7335334420204163,
0.29697367548942566
],
[
0.25,
0.26646658778190613,
0.703026294708252
],
[
0.25,
0.7536155581474304,
0.5462846755981445
],
[
0.75,
0.7664665579795837,
0.796973705291748
],
[
0.25,
0.7463844418525696,
0.0462847016... | {
"a": 3.1062965393066406,
"b": 4.992249965667725,
"c": 11.03561019897461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nb2C | hard_negative | false | null | 0 | 0 | -0.536158 | true | [
"metallic"
] | null |
mp-570180 | [
"Yb",
"Pt"
] | [
70,
70,
70,
70,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.14165116846561432,
0.1819012314081192
],
[
0.75,
0.6416511535644531,
0.318098783493042
],
[
0.75,
0.8583488464355469,
0.818098783493042
],
[
0.25,
0.3583488166332245,
0.681901216506958
],
[
0.75,
0.15676206350326538,
0.45681315660... | {
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"b": 5.4560089111328125,
"c": 6.807453155517578,
"alpha": 90,
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"gamma": 90
} | 62 | YbPt | hard_negative | false | null | 0 | 0 | -1.46413 | true | [
"metallic"
] | null |
mp-570356 | [
"Ca",
"Ir"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
77,
77,
77,
77
] | 24 | 2 | [
[
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0.5923941731452942,
0.25
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[
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0.6932913661003113,
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0.75
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[
0.3225802183151245,
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0.14602650701999664
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[
0.6774197816848... | {
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"c": 15.762900352478027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ca5Ir | hard_negative | false | null | 0 | 0 | -0.237187 | true | [
"metallic"
] | null |
mp-570679 | [
"I",
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] | [
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73,
73,
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73,
73,
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73,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 48 | 2 | [
[
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[
0.49833184480667114,
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[
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],
[
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0.6259843707084656,
0.14012859761... | {
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"c": 20.493549346923828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TaI5 | general_inorganic | false | null | 1.1846 | 0 | -0.7687 | false | [
"halide"
] | null |
mp-570775 | [
"Ba",
"Au"
] | [
56,
56,
56,
56,
79,
79,
79,
79
] | 8 | 2 | [
[
0.25,
0.8601108193397522,
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[
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[
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[
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0.8157241344451904
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[
0.25,
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0.53711718... | {
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"c": 8.44698429107666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaAu | hard_negative | false | null | 0 | 0 | -0.722707 | true | [
"metallic"
] | null |
mp-570884 | [
"Te",
"I"
] | [
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52,
52,
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52,
52,
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52,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 80 | 2 | [
[
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],
[
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[
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0.25
],
[
0.36179700493... | {
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"c": 17.530498504638672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TeI4 | general_inorganic | false | null | 1.8563 | 0 | -0.425142 | false | [
"halide"
] | null |
mp-570901 | [
"Yb",
"Au"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
79,
79,
79,
79
] | 12 | 2 | [
[
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[
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[
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[
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0.6763050556182861
],
[
0.25,
0.48497480154037476,
0.8236949... | {
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"c": 8.697042465209961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Yb2Au | hard_negative | false | null | 0 | 0 | -0.785255 | true | [
"metallic"
] | null |
mp-571123 | [
"Cr",
"Ge"
] | [
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 76 | 2 | [
[
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[
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[
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[
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],
[
0.25,
... | {
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"c": 15.769323348999023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cr11Ge8 | hard_negative | false | null | 0 | 0.093914 | 0.093914 | true | [
"metallic"
] | null |
mp-571627 | [
"Cl",
"Ca"
] | [
20,
20,
20,
20,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
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],
[
0.25,
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[
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[
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0.6186000108718872
],
[
0.75,
0.9725800156593323,
0.68452501... | {
"a": 5.14143180847168,
"b": 7.624542236328125,
"c": 11.57787799835205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CaCl2 | general_inorganic | false | null | 5.3328 | 0.102659 | -2.544642 | false | [
"halide"
] | null |
mp-571651 | [
"Ti",
"Se"
] | [
22,
22,
22,
22,
34,
34,
34,
34
] | 8 | 2 | [
[
0.25,
0.6920502185821533,
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],
[
0.25,
0.8079497814178467,
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[
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],
[
0.75,
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],
[
0.75,
0.9171444773674011,
0.284032... | {
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"c": 6.454026699066162,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TiSe | hard_negative | false | null | 0 | 0.01349 | -1.349653 | true | [
"metallic"
] | null |
mp-573763 | [
"Te",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
52,
52,
52,
52
] | 12 | 2 | [
[
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[
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[
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[
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0.07204834371805191
],
[
0.25,
0.5316502451896667,
0.824189... | {
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"b": 9.448501586914062,
"c": 11.652462005615234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cs2Te | general_inorganic | false | null | 1.774 | 0 | -1.220101 | false | null | null |
mp-581990 | [
"Rh",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
45,
45,
45,
45
] | 16 | 2 | [
[
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[
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[
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],
[
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],
[
0.75,
0.602002739906311,
0.58986294... | {
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"b": 8.900724411010742,
"c": 11.662270545959473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Bi3Rh | hard_negative | false | null | 0 | 0.046636 | -0.120481 | true | [
"metallic"
] | null |
mp-583 | [
"Co",
"As"
] | [
27,
27,
27,
27,
33,
33,
33,
33
] | 8 | 2 | [
[
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0.5012644529342651,
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[
0.75,
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[
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[
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],
[
0.75,
0.7968540191650391,
0.5859574... | {
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"c": 5.852750301361084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CoAs | hard_negative | false | null | 0 | 0.004044 | -0.213544 | true | [
"metallic"
] | null |
mp-585949 | [
"Ca",
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] | [
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20,
20,
20,
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20,
20,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 40 | 2 | [
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[
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[
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[
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],
[
0.25,
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0.8640972375... | {
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"c": 39.10746765136719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CaCu | hard_negative | false | null | 0 | 0 | -0.10691 | true | [
"metallic"
] | null |
mp-600014 | [
"O",
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] | [
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14,
14,
14,
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14,
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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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],
[
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],
[
0.4527975618839264,
0.36991608142852783,
0.16429616510868073... | {
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"c": 13.525201797485352,
"alpha": 90,
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"gamma": 90
} | 62 | SiO2 | general_inorganic | false | null | 5.977 | 0.017376 | -3.255455 | false | [
"oxide",
"silicate"
] | null |
mp-600024 | [
"O",
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] | [
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14,
14,
14,
14,
14,
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14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
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],
[
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],
[
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],
[
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],
... | {
"a": 8.51919174194336,
"b": 14.19857120513916,
"c": 16.049877166748047,
"alpha": 90,
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"gamma": 90
} | 62 | SiO2 | general_inorganic | false | null | 5.8829 | 0.024051 | -3.248781 | false | [
"oxide",
"silicate"
] | null |
mp-600060 | [
"O",
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] | [
14,
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14,
14,
14,
14,
14,
14,
8,
8,
8,
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8,
8,
... | 144 | 2 | [
[
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],
[
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],
[
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],
[
0.16579200327396393,
0.12368199974298477,
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... | {
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"alpha": 90,
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"gamma": 90
} | 62 | SiO2 | general_inorganic | false | null | 5.8577 | 0.017455 | -3.255376 | false | [
"oxide",
"silicate"
] | null |
mp-600216 | [
"Se",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
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[
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],
[
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],
[
0.25,
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0.0130... | {
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"alpha": 90,
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"gamma": 90
} | 62 | U2Se3 | hard_negative | false | null | 0 | 0 | -1.459531 | true | [
"metallic"
] | null |
mp-600428 | [
"Mn",
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] | [
25,
25,
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25,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
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],
[
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[
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],
[
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],
[
0.9924690127372742,
0.76844... | {
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"c": 8.445462226867676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mn3Sn2 | hard_negative | false | null | 0 | 0.072122 | 0.072122 | true | [
"metallic"
] | null |
mp-601371 | [
"Si",
"Gd"
] | [
64,
64,
64,
64,
14,
14,
14,
14
] | 8 | 2 | [
[
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[
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[
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[
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],
[
0.75,
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0.533534... | {
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"alpha": 90,
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} | 62 | GdSi | hard_negative | false | null | 0 | 0 | -0.770473 | true | [
"metallic"
] | null |
mp-605663 | [
"Al",
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] | [
13,
13,
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13,
46,
46,
46,
46,
46,
46,
46,
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46,
46,
46,
46,
46,
46,
46,
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46,
46,
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46
] | 24 | 2 | [
[
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[
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[
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[
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],
[
0.25,
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0.04347243... | {
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"c": 10.816128730773926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | AlPd5 | hard_negative | false | null | 0 | 0 | -0.462045 | true | [
"metallic"
] | null |
mp-607138 | [
"Sc",
"Bi"
] | [
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21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
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[
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[
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[
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[
... | {
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"b": 8.956868171691895,
"c": 11.336860656738281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sc5Bi3 | hard_negative | false | null | 0 | 0 | -0.683082 | true | [
"metallic"
] | null |
mp-608146 | [
"S",
"Gd"
] | [
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64,
64,
64,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
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[
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[
0.75,
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0.00941368006... | {
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"b": 10.57249641418457,
"c": 10.747660636901855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Gd2S3 | general_inorganic | false | null | 0.4598 | 0.142553 | -2.192291 | false | [
"sulfide"
] | null |
mp-608366 | [
"N",
"Cu"
] | [
29,
29,
29,
29,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
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[
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[
0.25,
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0.9693750143... | {
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"b": 9.188912391662598,
"c": 13.601338386535645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CuN6 | hard_negative | false | null | 0 | 0.648634 | 0.648634 | true | [
"metallic"
] | null |
mp-616585 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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[
0.5079389810562134,
0.9072380065917969,
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[
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[
0.49206098914146423,
0.4072380065917969,
0.13441899418830872
],
[
0.507938981056... | {
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"b": 8.482563018798828,
"c": 10.78188705444336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | WO2 | hard_negative | false | null | 0 | 0.257982 | -1.778684 | true | [
"oxide",
"metallic"
] | null |
mp-619501 | [
"Te",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
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[
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[
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[
0.25,
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0.3048113286495209
],
[
0.75,
0.9958011507987976,
0.695... | {
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"b": 12.038894653320312,
"c": 12.225945472717285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | U2Te3 | hard_negative | false | null | 0 | 0 | -1.164474 | true | [
"metallic"
] | null |
mp-621581 | [
"P",
"Rh"
] | [
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15,
15,
15,
15,
15,
15,
15,
15,
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15,
15,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 28 | 2 | [
[
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[
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[
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[
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[
0.25,
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0.8770545... | {
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"b": 10.023858070373535,
"c": 11.711527824401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | P3Rh4 | hard_negative | false | null | 0 | 0.024386 | -0.772795 | true | [
"metallic"
] | null |
mp-622209 | [
"Al",
"Ni"
] | [
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | 16 | 2 | [
[
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0.25
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[
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],
[
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[
... | {
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"c": 7.304338455200195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Al3Ni | hard_negative | false | null | 0 | 0 | -0.418776 | true | [
"metallic"
] | null |
mp-622565 | [
"Co",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27
] | 16 | 2 | [
[
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[
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[
0.8208520412445068,
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[
0.32085207104... | {
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"b": 6.841146945953369,
"c": 9.375503540039062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ho3Co | hard_negative | false | null | 0 | 0 | -0.152992 | true | [
"metallic"
] | null |
mp-623027 | [
"Ga",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
31,
31,
31,
31
] | 12 | 2 | [
[
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[
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[
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[
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[
0.75,
0.6934114098548889,
0.414650... | {
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"b": 6.785170555114746,
"c": 9.712471961975098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr2Ga | hard_negative | false | null | 0 | 0.019296 | -0.447571 | true | [
"metallic"
] | null |
mp-623038 | [
"As",
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] | [
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41,
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41,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 64 | 2 | [
[
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[
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[
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],
[
0.75,
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0.8490599... | {
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"b": 11.88626480102539,
"c": 26.330928802490234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nb5As3 | hard_negative | false | null | 0 | 0 | -0.561251 | true | [
"metallic"
] | null |
mp-623751 | [
"Ni",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28
] | 16 | 2 | [
[
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[
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],
[
0.6799525022506714,
0.17300671339035034,
0.43198084831237793
],
[
0.355649828910... | {
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"b": 6.820636749267578,
"c": 9.71638298034668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tb3Ni | hard_negative | false | null | 0 | 0 | -0.234537 | true | [
"metallic"
] | null |
mp-623836 | [
"Ni",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
28,
28,
28,
28,
28,
28,
28,
28
] | 16 | 2 | [
[
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[
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[
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[
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],
[
0.25,
0.746245265007019,
0.0335241593... | {
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"b": 5.697233200073242,
"c": 14.068522453308105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ThNi | hard_negative | false | null | 0 | 0 | -0.431551 | true | [
"metallic"
] | null |
mp-624299 | [
"S",
"Cu"
] | [
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29,
29,
29,
29,
29,
29,
29,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 44 | 2 | [
[
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],
[
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[
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[
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],
[
0.2782054543495178,
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... | {
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"b": 7.881823539733887,
"c": 10.782222747802734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cu7S4 | hard_negative | false | null | 0 | 0 | -0.231354 | true | [
"sulfide",
"metallic"
] | null |
mp-636198 | [
"Cu",
"Ce"
] | [
58,
58,
58,
58,
29,
29,
29,
29
] | 8 | 2 | [
[
0.75,
0.3536989986896515,
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],
[
0.25,
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],
[
0.25,
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[
0.75,
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],
[
0.25,
0.10505100339651108,
0.5406559... | {
"a": 4.199662208557129,
"b": 6.14862585067749,
"c": 7.04431676864624,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CeCu | hard_negative | false | null | 0 | 0.100049 | 0.016926 | true | [
"metallic"
] | null |
mp-636256 | [
"Cu",
"La"
] | [
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57,
57,
57,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28 | 2 | [
[
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[
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[
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[
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],
[
0.75,
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0.858817... | {
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"b": 8.12047290802002,
"c": 10.226043701171875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LaCu6 | hard_negative | false | null | 0 | 0.000436 | -0.125284 | true | [
"metallic"
] | null |
mp-636334 | [
"Rh",
"Sn"
] | [
50,
50,
50,
50,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
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],
[
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[
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[
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],
[
0.25,
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0.5689962506... | {
"a": 4.245655059814453,
"b": 5.550060272216797,
"c": 8.046297073364258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SnRh2 | hard_negative | false | null | 0 | 0 | -0.362641 | true | [
"metallic"
] | null |
mp-636498 | [
"In",
"Ir"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
77,
77,
77,
77
] | 16 | 2 | [
[
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],
[
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0.75
],
[
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],
[
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0.25
],
[
0.134827494621276... | {
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"b": 7.524289131164551,
"c": 8.355232238769531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | In3Ir | hard_negative | false | null | 0 | 0 | -0.275392 | true | [
"metallic"
] | null |
mp-639 | [
"S",
"U"
] | [
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
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],
[
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],
[
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],
[
0.75,
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],
[
0.25,
0.033749841153621674,
0.66364... | {
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"b": 7.158717155456543,
"c": 8.563997268676758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | US2 | hard_negative | false | null | 0 | 0.009733 | -1.774597 | true | [
"sulfide",
"metallic"
] | null |
mp-640067 | [
"B",
"Ni"
] | [
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28,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 28 | 2 | [
[
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],
[
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[
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],
[
0.25,
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0.148323103... | {
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"b": 6.511631965637207,
"c": 11.842426300048828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ni4B3 | hard_negative | false | null | 0 | 0 | -0.2772 | true | [
"metallic"
] | null |
mp-640095 | [
"Co",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
27,
27,
27,
27
] | 16 | 2 | [
[
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],
[
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],
[
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],
[
0.32784920930862427,
0.8534737229347229,
0.5692334771156311
... | {
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"b": 7.037374019622803,
"c": 10.037898063659668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | La3Co | hard_negative | false | null | 0 | 0 | -0.033745 | true | [
"metallic"
] | null |
mp-640791 | [
"Si",
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] | [
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60,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 2 | [
[
0.6365576982498169,
0.00905834510922432,
0.25
],
[
0.310313880443573,
0.8185498714447021,
0.1213950514793396
],
[
0.9593510627746582,
0.18720562756061554,
0.3991050720214844
],
[
0.4593510329723358,
0.31279438734054565,
0.3991050720214844
],
[
0.... | {
"a": 7.801023483276367,
"b": 7.957581996917725,
"c": 15.192931175231934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nd5Si4 | hard_negative | false | null | 0 | 0.000844 | -0.765903 | true | [
"metallic"
] | null |
mp-641539 | [
"N",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.5601789951324463,
0.75,
0.9077200293540955
],
[
0.06017899885773659,
0.25,
0.5922799706459045
],
[
0.49115699529647827,
0.75,
0.22589699923992157
],
[
0.4398210048675537,
0.25,
0.09228000044822693
],
[
0.008843000046908855,
0.75,
0.7258... | {
"a": 4.5757880210876465,
"b": 5.577785015106201,
"c": 9.523794174194336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Si3N4 | general_inorganic | false | null | 3.9076 | 0.287706 | -1.033237 | false | null | null |
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