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-1200545 | [
"H",
"Li",
"Be"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 42 | 3 | [
[
0.12336499989032745,
0.7178720235824585,
0.7808480262756348
],
[
0.07065600156784058,
0.2898060083389282,
0.8458189964294434
],
[
0.11500599980354309,
0.2727760076522827,
0.1543249934911728
],
[
0.13004399836063385,
0.8281999826431274,
0.1416199952363968... | {
"a": 5.139514446258545,
"b": 6.6320061683654785,
"c": 11.387537956237793,
"alpha": 83.46233367919922,
"beta": 86.20599365234375,
"gamma": 83.38318634033203
} | 1 | Li2BeH4 | hard_negative | true | 12 | 0 | 0.262546 | -0.137451 | true | [
"li",
"metallic"
] | null |
mp-1200595 | [
"O",
"V",
"Cd"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
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,
... | 64 | 3 | [
[
0.47372400760650635,
0.23171299695968628,
0.3520050048828125
],
[
0.5301849842071533,
0.7780960202217102,
0.6462810039520264
],
[
0.010393000207841396,
0.2583079934120178,
0.5679010152816772
],
[
0.9936919808387756,
0.7621179819107056,
0.434689998626709
... | {
"a": 8.745659828186035,
"b": 8.769805908203125,
"c": 13.163802146911621,
"alpha": 95.59101104736328,
"beta": 102.5146713256836,
"gamma": 108.48391723632812
} | 1 | V4Cd9O19 | general_inorganic | false | null | 2.0442 | 0.000767 | -1.84759 | false | [
"oxide"
] | null |
mp-1200695 | [
"O",
"P",
"U"
] | [
92,
92,
92,
92,
15,
15,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | [
[
0.999435305595398,
0.006907660048455,
0.01584012061357498
],
[
0.4910513162612915,
0.5142873525619507,
0.014921460300683975
],
[
0.9995203018188477,
0.5045474767684937,
0.4987359642982483
],
[
0.4954083263874054,
0.0017796800239011645,
0.5204787850379944... | {
"a": 8.733981132507324,
"b": 8.758512496948242,
"c": 8.813627243041992,
"alpha": 89.51342010498047,
"beta": 89.82933807373047,
"gamma": 89.60846710205078
} | 1 | UP2O7 | hard_negative | false | null | 0.0929 | 0 | -3.075979 | false | [
"oxide",
"phosphate"
] | null |
mp-1201512 | [
"H",
"B",
"Mg"
] | [
12,
12,
12,
12,
5,
5,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 43 | 3 | [
[
0.1170630007982254,
0.5096499919891357,
0.7461540102958679
],
[
0.6142550110816956,
0.9902989864349365,
0.2480199933052063
],
[
0.11242000013589859,
0.005954999942332506,
0.9932960271835327
],
[
0.6146789789199829,
0.49376198649406433,
0.4980460107326507... | {
"a": 8.252650260925293,
"b": 8.282907485961914,
"c": 10.1521577835083,
"alpha": 90.01416015625,
"beta": 90.39390563964844,
"gamma": 90.00201416015625
} | 1 | Mg4B8H31 | general_inorganic | false | null | 1.439 | 0.043624 | -0.303821 | false | null | null |
mp-1202590 | [
"O",
"Si",
"Ca"
] | [
20,
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 3 | [
[
0.46185699105262756,
0.7424929738044739,
0.9157350063323975
],
[
0.531561017036438,
0.25367701053619385,
0.07012700289487839
],
[
0.9520469903945923,
0.2365739941596985,
0.8953239917755127
],
[
0.0270990002900362,
0.766290009021759,
0.09346000105142593
... | {
"a": 6.718462944030762,
"b": 6.77173376083374,
"c": 11.687824249267578,
"alpha": 89.27650451660156,
"beta": 100.76638793945312,
"gamma": 113.35761260986328
} | 1 | Ca5(Si3O11)2 | general_inorganic | false | null | 0.1053 | 0.602544 | -2.307144 | false | [
"oxide",
"silicate"
] | null |
mp-1202883 | [
"H",
"B",
"Mg"
] | [
12,
12,
12,
12,
5,
5,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 3 | [
[
0.8281279802322388,
0.44018998742103577,
0.7327370047569275
],
[
0.414247989654541,
0.8509430289268494,
0.15681999921798706
],
[
0.31343498826026917,
0.39384499192237854,
0.9814850091934204
],
[
0.025599999353289604,
0.7493600249290466,
0.211770996451377... | {
"a": 7.883543968200684,
"b": 8.348992347717285,
"c": 10.18012523651123,
"alpha": 89.63101959228516,
"beta": 88.91383361816406,
"gamma": 88.25994873046875
} | 1 | MgB2H7 | general_inorganic | false | null | 3.9014 | 0.048961 | -0.291889 | false | null | null |
mp-1204358 | [
"H",
"B",
"Mg"
] | [
12,
12,
12,
12,
5,
5,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 42 | 3 | [
[
0.5363940000534058,
0.8910250067710876,
0.20618200302124023
],
[
0.9674170017242432,
0.6212570071220398,
0.7965859770774841
],
[
0.02811400033533573,
0.06942600011825562,
0.002788000041618943
],
[
0.4787270128726959,
0.7173150181770325,
0.527607977390289... | {
"a": 7.956321716308594,
"b": 8.031984329223633,
"c": 10.159402847290039,
"alpha": 87.54581451416016,
"beta": 88.38922882080078,
"gamma": 89.67694854736328
} | 1 | Mg2B4H15 | general_inorganic | false | null | 5.7331 | 0.019948 | -0.325402 | false | null | null |
mp-1204662 | [
"O",
"Sr",
"W"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
74,
74,
74,
74,
74,
74,
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 | 3 | [
[
0.4728339910507202,
0.644815981388092,
0.7651020288467407
],
[
0.5945540070533752,
0.37350499629974365,
0.259209007024765
],
[
0.054979000240564346,
0.35454100370407104,
0.7188799977302551
],
[
0.8887749910354614,
0.6599270105361938,
0.21688400208950043
... | {
"a": 10.24290657043457,
"b": 10.271587371826172,
"c": 10.313987731933594,
"alpha": 80.600830078125,
"beta": 71.31001281738281,
"gamma": 60.53559494018555
} | 1 | Sr3WO6 | general_inorganic | false | null | 3.4588 | 0.029176 | -2.98075 | false | [
"oxide"
] | null |
mp-1204888 | [
"O",
"Al",
"P"
] | [
13,
13,
13,
13,
13,
13,
15,
15,
15,
15,
15,
15,
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
] | 48 | 3 | [
[
0.30100101232528687,
0.09219100326299667,
0.8818740248680115
],
[
0.9059789776802063,
0.3259029984474182,
0.10011199861764908
],
[
0.16048400104045868,
0.8591809868812561,
0.35829800367355347
],
[
0.7013440132141113,
0.8868330121040344,
0.106564000248909... | {
"a": 9.119377136230469,
"b": 9.58382511138916,
"c": 9.677005767822266,
"alpha": 94.90289306640625,
"beta": 101.6161880493164,
"gamma": 95.931884765625
} | 1 | AlPO6 | general_inorganic | false | null | 0.4585 | 0.562275 | -1.783104 | false | [
"oxide",
"phosphate"
] | null |
mp-1205403 | [
"Al",
"Cl",
"Se"
] | [
13,
13,
34,
34,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18 | 3 | [
[
0.4610685706138611,
0.39674556255340576,
0.9504696130752563
],
[
0.20999272167682648,
0.954876720905304,
0.520115077495575
],
[
0.9958635568618774,
0.007921050302684307,
0.9950828552246094
],
[
0.78310227394104,
0.5619649887084961,
0.5270044207572937
]... | {
"a": 6.3948283195495605,
"b": 8.3033447265625,
"c": 9.98835563659668,
"alpha": 86.15711212158203,
"beta": 76.70755767822266,
"gamma": 83.577392578125
} | 1 | AlSeCl7 | general_inorganic | false | null | 2.5979 | 0 | -0.963339 | false | [
"halide"
] | null |
mp-1206066 | [
"Li",
"C",
"O"
] | [
3,
6,
6,
8,
8,
8,
8,
8
] | 8 | 3 | [
[
0.5048859715461731,
0.34382200241088867,
0.53814697265625
],
[
0.12556800246238708,
0.9001749753952026,
0.180294007062912
],
[
0.5312950015068054,
0.49443700909614563,
0.9646810293197632
],
[
0.9883130192756653,
0.9879480004310608,
0.02691599912941456
... | {
"a": 3.675348997116089,
"b": 5.9513936042785645,
"c": 6.888888835906982,
"alpha": 72.98925018310547,
"beta": 84.35254669189453,
"gamma": 86.33360290527344
} | 1 | LiC2O5 | hard_negative | true | 1 | 0.0017 | 0.324019 | -1.513795 | false | [
"li",
"oxide"
] | null |
mp-1206699 | [
"Si",
"P",
"Os"
] | [
14,
14,
14,
14,
15,
15,
15,
15,
76
] | 9 | 3 | [
[
0.9955287575721741,
0.0004532499879132956,
0.008590269833803177
],
[
0.388994961977005,
0.6294269561767578,
0.26412054896354675
],
[
0.514995813369751,
0.37994298338890076,
0.8164597153663635
],
[
0.8216317296028137,
0.19817763566970825,
0.46847754716873... | {
"a": 4.959554195404053,
"b": 5.632267951965332,
"c": 6.185601711273193,
"alpha": 85.64263916015625,
"beta": 111.65453338623047,
"gamma": 109.1401596069336
} | 1 | Si4P4Os | general_inorganic | false | null | 1.4341 | 0 | -0.378045 | false | null | null |
mp-1209207 | [
"O",
"Se",
"Rb"
] | [
37,
37,
37,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
[
0.9119229912757874,
0.19520799815654755,
0.45700299739837646
],
[
0.48652899265289307,
0.7864599823951721,
0.7890689969062805
],
[
0.32519999146461487,
0.45704901218414307,
0.13107700645923615
],
[
0.6164270043373108,
0.28630200028419495,
0.7907919883728... | {
"a": 4.442998886108398,
"b": 7.775530815124512,
"c": 10.876313209533691,
"alpha": 110.86035919189453,
"beta": 101.4913101196289,
"gamma": 89.8470687866211
} | 1 | RbSeO4 | general_inorganic | false | null | 0.6586 | 0.132115 | -1.291981 | false | [
"oxide"
] | null |
mp-1211244 | [
"O",
"Mg",
"S"
] | [
12,
12,
12,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 3 | [
[
0.8960180282592773,
0.11518300324678421,
0.5859519839286804
],
[
0.5777999758720398,
0.8737720251083374,
0.004738000221550465
],
[
0.7045909762382507,
0.35318300127983093,
0.12893599271774292
],
[
0.9104790091514587,
0.20478299260139465,
0.85508501529693... | {
"a": 6.0131516456604,
"b": 6.516551494598389,
"c": 7.8579792976379395,
"alpha": 70.26337432861328,
"beta": 74.19091796875,
"gamma": 69.10179138183594
} | 1 | Mg3SO9 | hard_negative | false | null | 0.0536 | 1.368867 | -0.674694 | false | [
"oxide",
"sulfide"
] | null |
mp-1215806 | [
"Si",
"Ni",
"Zn"
] | [
30,
30,
30,
30,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 3 | [
[
0.3503679931163788,
0.8308510184288025,
0.11870300024747849
],
[
0.34842801094055176,
0.8520389795303345,
0.44978201389312744
],
[
0.34779098629951477,
0.8489329814910889,
0.7824649810791016
],
[
0.846875011920929,
0.6667649745941162,
0.21552099287509918... | {
"a": 4.539118766784668,
"b": 4.55723762512207,
"c": 13.599404335021973,
"alpha": 88.70909118652344,
"beta": 89.4384994506836,
"gamma": 89.1362533569336
} | 1 | ZnSi2Ni3 | hard_negative | false | null | 0 | 0.022973 | -0.417641 | true | [
"metallic"
] | null |
mp-1216122 | [
"O",
"Y",
"Zr"
] | [
39,
39,
39,
39,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 3 | [
[
0.3024759888648987,
0.6091009378433228,
0.1388925462961197
],
[
0.8607950806617737,
0.6893767714500427,
0.3942191004753113
],
[
0.39349427819252014,
0.8619018197059631,
0.6934074759483337
],
[
0.6946235299110413,
0.390735387802124,
0.8628407120704651
]... | {
"a": 6.376795768737793,
"b": 6.387993812561035,
"c": 6.390254497528076,
"alpha": 98.82246398925781,
"beta": 99.27351379394531,
"gamma": 99.69475555419922
} | 1 | Y4Zr3O12 | general_inorganic | false | null | 4.2031 | 0.007125 | -3.908271 | false | [
"oxide"
] | null |
mp-1216141 | [
"O",
"Ge",
"Y"
] | [
39,
39,
39,
39,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15 | 3 | [
[
0.8533890247344971,
0.7166720032691956,
0.8586099743843079
],
[
0.12678000330924988,
0.27187100052833557,
0.1442199945449829
],
[
0.5519530177116394,
0.950203001499176,
0.2608320116996765
],
[
0.44888100028038025,
0.06464099884033203,
0.7371559739112854
... | {
"a": 5.71206521987915,
"b": 6.475608825683594,
"c": 6.886348724365234,
"alpha": 91.21361541748047,
"beta": 109.36320495605469,
"gamma": 110.73748016357422
} | 1 | Y4GeO10 | hard_negative | false | null | 0 | 0.191576 | -2.906843 | true | [
"oxide",
"metallic"
] | null |
mp-1216204 | [
"Co",
"Ga",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27,
27
] | 18 | 3 | [
[
0.49024200439453125,
0.4701499938964844,
0.9839680194854736
],
[
0.9415900111198425,
0.5240370035171509,
0.032694000750780106
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[
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0.046622999012470245,
0.5291579961776733
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[
0.49066999554634094,
0.9693509936332703,
0.457304000854492... | {
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"alpha": 63.46689224243164,
"beta": 66.64220428466797,
"gamma": 66.6584243774414
} | 1 | Zr2Ga3Co | hard_negative | false | null | 0 | 0.071007 | -0.498844 | true | [
"metallic"
] | null |
mp-1216289 | [
"O",
"P",
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30,
30,
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30,
30,
30,
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15,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | [
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[
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[
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[
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... | {
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"alpha": 102.1078872680664,
"beta": 100.31381225585938,
"gamma": 102.78907012939453
} | 1 | Zn4P3O13 | hard_negative | false | null | 0 | 0.140561 | -2.070997 | true | [
"oxide",
"phosphate",
"metallic"
] | null |
mp-1216324 | [
"Si",
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39,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
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] | 45 | 3 | [
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[
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"alpha": 60.58157730102539,
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"gamma": 64.38174438476562
} | 1 | Y12Si5S28 | general_inorganic | false | null | 1.7467 | 0.023048 | -1.815317 | false | [
"sulfide"
] | null |
mp-1216336 | [
"S",
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39,
39,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45 | 3 | [
[
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[
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[
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[
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... | {
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"alpha": 96.9349136352539,
"beta": 115.63407135009766,
"gamma": 115.63723754882812
} | 1 | Y12Ge5S28 | general_inorganic | false | null | 1.029 | 0.026296 | -1.767107 | false | [
"sulfide"
] | null |
mp-1216504 | [
"O",
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23,
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23,
74,
74,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 3 | [
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[
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[
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"alpha": 107.0860366821289,
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"gamma": 89.93567657470703
} | 1 | V5W3O20 | general_inorganic | false | null | 1.1668 | 0.073714 | -2.248276 | false | [
"oxide"
] | null |
mp-1216912 | [
"S",
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16,
16,
16,
16,
16,
16,
16,
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16,
16,
16,
16,
16
] | 29 | 3 | [
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[
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[
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... | {
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"alpha": 117.37480163574219,
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"gamma": 90.011962890625
} | 1 | Tl(V3S4)4 | hard_negative | false | null | 0 | 0.051616 | -1.258656 | true | [
"sulfide",
"metallic"
] | null |
mp-1217131 | [
"B",
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92,
5,
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 3 | [
[
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[
0.12759999930858612,
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[
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[
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0.228401005268096... | {
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"alpha": 97.24871063232422,
"beta": 92.90679168701172,
"gamma": 119.67323303222656
} | 1 | U2B9O22 | hard_negative | false | null | 0.0723 | 0.128101 | -2.655344 | false | [
"oxide"
] | null |
mp-1217418 | [
"Mo",
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] | [
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52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
44,
44
] | 14 | 3 | [
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[
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[
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... | {
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"c": 7.178904056549072,
"alpha": 92.7800521850586,
"beta": 93.5046157836914,
"gamma": 94.61747741699219
} | 1 | Te4Mo2Ru | general_inorganic | false | null | 0.2499 | 0 | -0.338233 | false | null | null |
mp-1217440 | [
"Mo",
"Ru",
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] | [
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52,
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52,
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52,
42,
42,
42,
42,
42,
42,
42,
42,
42,
44,
44,
44
] | 28 | 3 | [
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[
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[
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... | {
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"alpha": 90.60750579833984,
"beta": 91.48371887207031,
"gamma": 94.75685119628906
} | 1 | Te16(Mo3Ru)3 | hard_negative | false | null | 0 | 0 | -0.333841 | true | [
"metallic"
] | null |
mp-1217466 | [
"O",
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22,
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22,
22,
26,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 3 | [
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[
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0.9226660132408142
... | {
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"alpha": 82.44556427001953,
"beta": 89.81453704833984,
"gamma": 89.95046997070312
} | 1 | Ti6FeO16 | hard_negative | false | null | 0 | 0.308027 | -2.622962 | true | [
"oxide",
"metallic"
] | null |
mp-1217487 | [
"O",
"As",
"Te"
] | [
52,
33,
33,
8,
8,
8,
8
] | 7 | 3 | [
[
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[
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[
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[
0.29205501079559326,
0.17873899638652802,
0.4023680090904236... | {
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"alpha": 112.54608154296875,
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"gamma": 106.69544982910156
} | 1 | Te(AsO2)2 | hard_negative | false | null | 0 | 0.344039 | -1.138009 | true | [
"oxide",
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] | null |
mp-1217597 | [
"O",
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8,
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8,
8,
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] | 40 | 3 | [
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[
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[
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... | {
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"alpha": 89.12126159667969,
"beta": 89.19563293457031,
"gamma": 60.22221374511719
} | 1 | Ti(FeO2)3 | general_inorganic | false | null | 0.6997 | 0.120669 | -2.097733 | false | [
"oxide"
] | null |
mp-1217790 | [
"S",
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42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 15 | 3 | [
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[
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[
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[
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0.499925822019577,
0.697038471698761... | {
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"alpha": 73.8145980834961,
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"gamma": 81.87276458740234
} | 1 | Ta(Mo2S5)2 | hard_negative | false | null | 0 | 0.010176 | -1.229061 | true | [
"sulfide",
"metallic"
] | null |
mp-1217871 | [
"Si",
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] | [
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] | 45 | 3 | [
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[
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... | {
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"alpha": 60.43367385864258,
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"gamma": 64.37041473388672
} | 1 | Tb12Si5S28 | general_inorganic | false | null | 1.654 | 0.016255 | -1.839385 | false | [
"sulfide"
] | null |
mp-1217872 | [
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... | 65 | 3 | [
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],
[
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"alpha": 110.59468078613281,
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"gamma": 91.12590026855469
} | 1 | Y2V10O53 | hard_negative | false | null | 0 | 0.546062 | -1.027816 | true | [
"oxide",
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] | null |
mp-1217873 | [
"S",
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] | 45 | 3 | [
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[
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0.05096900090575218... | {
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"alpha": 96.94416046142578,
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"gamma": 115.65020751953125
} | 1 | Tb12Ge5S28 | general_inorganic | false | null | 0.97 | 0.016334 | -1.787418 | false | [
"sulfide"
] | null |
mp-1217942 | [
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] | [
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52,
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52,
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52,
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] | 18 | 3 | [
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[
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"alpha": 64.9693603515625,
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"gamma": 76.52001190185547
} | 1 | TaNbTe4 | hard_negative | false | null | 0 | 0.007046 | -0.68473 | true | [
"metallic"
] | null |
mp-1218127 | [
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8... | 77 | 3 | [
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],
[
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"alpha": 105.4804458618164,
"beta": 91.03997802734375,
"gamma": 105.73796844482422
} | 1 | Tl32Si8O37 | general_inorganic | false | null | 0.7955 | 0.060889 | -1.648711 | false | [
"oxide",
"silicate"
] | null |
mp-1218901 | [
"O",
"Sr",
"U"
] | [
38,
38,
38,
92,
92,
92,
92,
92,
92,
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
] | 37 | 3 | [
[
0.9689750075340271,
0.912202000617981,
0.053700000047683716
],
[
0.02264299988746643,
0.45834600925445557,
0.6008819937705994
],
[
0.33397701382637024,
0.268189013004303,
0.4063960015773773
],
[
0.3058300018310547,
0.8560739755630493,
0.48178601264953613... | {
"a": 6.926091194152832,
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"c": 9.80689525604248,
"alpha": 90.47395324707031,
"beta": 110.4879150390625,
"gamma": 110.52592468261719
} | 1 | Sr3U6O28 | hard_negative | false | null | 0.0321 | 0.539333 | -2.439594 | false | [
"oxide"
] | null |
mp-1218961 | [
"S",
"Sn",
"Pb"
] | [
50,
50,
82,
82,
16,
16,
16,
16
] | 8 | 3 | [
[
0.6748849749565125,
0.38671401143074036,
0.24435999989509583
],
[
0.776416003704071,
0.13440600037574768,
0.5877450108528137
],
[
0.32944801449775696,
0.6170219779014587,
0.7591210007667542
],
[
0.22319500148296356,
0.8909599781036377,
0.4138360023498535... | {
"a": 4.176721572875977,
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"c": 17.071022033691406,
"alpha": 92.65995025634766,
"beta": 94.34197998046875,
"gamma": 90.05879211425781
} | 1 | SnPbS2 | general_inorganic | false | null | 1.0877 | 0.042525 | -0.693855 | false | [
"sulfide"
] | null |
mp-1219132 | [
"Se",
"Mo",
"Re"
] | [
75,
75,
75,
75,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
0.5870464444160461,
0.45246854424476624,
0.7589273452758789
],
[
0.5456505417823792,
0.23947182297706604,
0.411424458026886
],
[
0.23865875601768494,
0.41462892293930054,
0.5485943555831909
],
[
0.4125155806541443,
0.5484508872032166,
0.23921969532966614... | {
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"c": 6.73398494720459,
"alpha": 93.7124252319336,
"beta": 93.2450942993164,
"gamma": 93.73500061035156
} | 1 | Re2MoSe4 | general_inorganic | false | null | 1.0564 | 0 | -0.553163 | false | null | null |
mp-1219145 | [
"Mo",
"Te",
"Re"
] | [
75,
75,
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42
] | 14 | 3 | [
[
0.45135900378227234,
0.7506260275840759,
0.5822359919548035
],
[
0.7505890130996704,
0.5820029973983765,
0.4553210139274597
],
[
0.2580600082874298,
0.6240900158882141,
0.8795620203018188
],
[
0.6215580105781555,
0.8799239993095398,
0.26360899209976196
... | {
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"c": 7.169032573699951,
"alpha": 92.94104766845703,
"beta": 92.79293823242188,
"gamma": 92.81209564208984
} | 1 | Re(Te2Mo)2 | hard_negative | false | null | 0 | 0.016234 | -0.466002 | true | [
"metallic"
] | null |
mp-1219203 | [
"Si",
"P",
"Rh"
] | [
14,
14,
14,
15,
15,
15,
45
] | 7 | 3 | [
[
0.5847651362419128,
0.6008983850479126,
0.3632396459579468
],
[
0.4043981432914734,
0.4107670187950134,
0.6339048147201538
],
[
0.7122004628181458,
0.15915413200855255,
0.15867674350738525
],
[
0.8395264744758606,
0.29284965991973877,
0.8448050618171692
... | {
"a": 4.892284393310547,
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"c": 5.509598255157471,
"alpha": 108.8885726928711,
"beta": 108.25218200683594,
"gamma": 94.97019958496094
} | 1 | Si3P3Rh | general_inorganic | false | null | 0.6599 | 0.012697 | -0.372379 | false | null | null |
mp-1219293 | [
"N",
"Si",
"Cl"
] | [
14,
14,
14,
14,
14,
14,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 26 | 3 | [
[
0.954472005367279,
0.11576300114393234,
0.8289219737052917
],
[
0.17092299461364746,
0.9374250173568726,
0.24874599277973175
],
[
0.795278012752533,
0.6279829740524292,
0.1468610018491745
],
[
0.22244000434875488,
0.4595780074596405,
0.7900930047035217
... | {
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"c": 14.618372917175293,
"alpha": 93.07850646972656,
"beta": 99.7703628540039,
"gamma": 112.17815399169922
} | 1 | Si3NCl9 | general_inorganic | false | null | 5.246 | 0.024981 | -1.32265 | false | [
"halide"
] | null |
mp-1219307 | [
"H",
"O",
"Si"
] | [
14,
1,
1,
8
] | 4 | 3 | [
[
0.727295994758606,
0.7306789755821228,
0.8839359879493713
],
[
0.2736169993877411,
0.2690579891204834,
0.8146039843559265
],
[
0.8230699896812439,
0.8047490119934082,
0.2988109886646271
],
[
0.6470180153846741,
0.666612982749939,
0.21264800429344177
]
... | {
"a": 2.9554250240325928,
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"c": 5.217638969421387,
"alpha": 81.43169403076172,
"beta": 80.96895599365234,
"gamma": 68.24864959716797
} | 1 | SiH2O | hard_negative | false | null | 0 | 0.667387 | -0.640415 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-1219345 | [
"Si",
"Fe",
"Sm"
] | [
62,
62,
62,
62,
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,
14,
14,
14
] | 38 | 3 | [
[
0.6600170135498047,
0.6615030169487,
0.3301520049571991
],
[
0.6585000157356262,
0.659995973110199,
0.8300960063934326
],
[
0.34244298934936523,
0.34182900190353394,
0.17125199735164642
],
[
0.3429270088672638,
0.3427009880542755,
0.6713719964027405
],... | {
"a": 6.382635593414307,
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"c": 12.772838592529297,
"alpha": 82.82685089111328,
"beta": 82.86783599853516,
"gamma": 82.87751770019531
} | 1 | Sm4Fe31Si3 | hard_negative | false | null | 0 | 0.034243 | -0.101468 | true | [
"metallic"
] | null |
mp-1219375 | [
"N",
"O",
"Se"
] | [
34,
34,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 3 | [
[
0.17120100557804108,
0.5896509885787964,
0.777953028678894
],
[
0.8058850169181824,
0.3919309973716736,
0.2197829931974411
],
[
0.006920000072568655,
0.004007999785244465,
0.017128000035881996
],
[
0.39949101209640503,
0.20143400132656097,
0.589587986469... | {
"a": 6.182525157928467,
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"c": 8.561598777770996,
"alpha": 93.53327178955078,
"beta": 107.69286346435547,
"gamma": 118.96852111816406
} | 1 | Se2N3O8 | hard_negative | false | null | 0.0219 | 1.759492 | 0.910339 | false | [
"oxide"
] | null |
mp-1219400 | [
"Fe",
"Co",
"Sm"
] | [
62,
62,
62,
62,
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,
27,
27,
27
] | 38 | 3 | [
[
0.3434560000896454,
0.34185001254081726,
0.6707519888877869
],
[
0.3421109914779663,
0.34033799171447754,
0.17110100388526917
],
[
0.6586220264434814,
0.6593009829521179,
0.829014003276825
],
[
0.6578869819641113,
0.6587510108947754,
0.3295080065727234
... | {
"a": 6.423973083496094,
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"c": 12.869929313659668,
"alpha": 82.75279998779297,
"beta": 82.42166900634766,
"gamma": 82.61164093017578
} | 1 | Sm4Fe31Co3 | hard_negative | false | null | 0 | 0.024524 | 0.004127 | true | [
"metallic"
] | null |
mp-1219404 | [
"O",
"Sc",
"Ti"
] | [
21,
21,
21,
21,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 3 | [
[
0.30236199498176575,
0.6154069900512695,
0.13434700667858124
],
[
0.8569560050964355,
0.6802740097045898,
0.3913879990577698
],
[
0.3934299945831299,
0.8606569766998291,
0.6846960186958313
],
[
0.6938989758491516,
0.3876839876174927,
0.8684110045433044
... | {
"a": 5.929172992706299,
"b": 6.056483268737793,
"c": 6.079671859741211,
"alpha": 98.97940826416016,
"beta": 99.49198150634766,
"gamma": 98.93024444580078
} | 1 | Sc4Ti3O12 | general_inorganic | false | null | 2.7959 | 0.043877 | -3.717085 | false | [
"oxide"
] | null |
mp-1219432 | [
"Fe",
"Ga",
"Sm"
] | [
62,
62,
62,
62,
31,
31,
31,
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
] | 38 | 3 | [
[
0.6614289879798889,
0.6645569801330566,
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],
[
0.6582810282707214,
0.6613699793815613,
0.8306829929351807
],
[
0.34187600016593933,
0.3417600095272064,
0.1698019951581955
],
[
0.342509001493454,
0.34314900636672974,
0.6729230284690857
... | {
"a": 6.440105438232422,
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"c": 12.962045669555664,
"alpha": 83.21399688720703,
"beta": 82.86933898925781,
"gamma": 83.1051254272461
} | 1 | Sm4Ga3Fe31 | hard_negative | false | null | 0 | 0.042694 | -0.055078 | true | [
"metallic"
] | null |
mp-1219556 | [
"Pd",
"Sb",
"Te"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 36 | 3 | [
[
0.36921200156211853,
0.8740900158882141,
0.7098760008811951
],
[
0.3689039945602417,
0.8734999895095825,
0.37692201137542725
],
[
0.36785298585891724,
0.872048020362854,
0.042819999158382416
],
[
0.12968699634075165,
0.3698900043964386,
0.957508027553558... | {
"a": 6.6661248207092285,
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"c": 19.975645065307617,
"alpha": 89.81280517578125,
"beta": 89.54041290283203,
"gamma": 89.81700134277344
} | 1 | Sb2Te4Pd3 | hard_negative | false | null | 0 | 0.058997 | -0.531293 | true | [
"metallic"
] | null |
mp-1219562 | [
"O",
"Sb",
"I"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 21 | 3 | [
[
0.7762849926948547,
0.46947500109672546,
0.8247259855270386
],
[
0.2518729865550995,
0.5237820148468018,
0.16246099770069122
],
[
0.509211003780365,
0.005656000226736069,
0.7499880194664001
],
[
0.5612239837646484,
0.016905000433325768,
0.305858999490737... | {
"a": 4.231409072875977,
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"c": 10.820535659790039,
"alpha": 106.9662857055664,
"beta": 92.97041320800781,
"gamma": 99.3426742553711
} | 1 | Sb8I2O11 | general_inorganic | false | null | 1.2782 | 0.074348 | -1.551202 | false | [
"oxide",
"halide"
] | null |
mp-1219579 | [
"F",
"Cl",
"Sb"
] | [
51,
51,
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0.02858491986989975,
0.2636231780052185,
0.8323045372962952
],
[
0.9380834698677063,
0.7381495237350464,
0.1703285127878189
],
[
0.2377219945192337,
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0.2598605751991272
],
[
0.7837271094322205,
0.8294533491134644,
0.7416580319404602
... | {
"a": 7.393069744110107,
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"c": 10.044294357299805,
"alpha": 83.40303039550781,
"beta": 109.93756866455078,
"gamma": 110.21692657470703
} | 1 | Sb4Cl13F7 | general_inorganic | false | null | 1.5991 | 0.006267 | -1.685761 | false | [
"halide"
] | null |
mp-1219580 | [
"Se",
"Mo",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 3 | [
[
0.4139319956302643,
0.23558899760246277,
0.2736870050430298
],
[
0.5445539951324463,
0.4143669903278351,
0.6178759932518005
],
[
0.5461710095405579,
0.4154140055179596,
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],
[
0.7641249895095825,
0.4542190134525299,
0.7929080128669739
... | {
"a": 6.731571197509766,
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"c": 13.458212852478027,
"alpha": 93.39932250976562,
"beta": 93.64128875732422,
"gamma": 93.53778076171875
} | 1 | Re9Mo3Se16 | hard_negative | false | null | 0 | 0.017649 | -0.496473 | true | [
"metallic"
] | null |
mp-1220106 | [
"Si",
"Se",
"Pr"
] | [
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59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
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14,
14,
14,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 45 | 3 | [
[
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0.3473460078239441
],
[
0.13031400740146637,
0.7962719798088074,
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],
[
0.635703980922699,
0.4948219954967499,
0.7623149752616882
],
[
0.6525800228118896,
0.02119000069797039,
0.7795950174331665
... | {
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"c": 12.290512084960938,
"alpha": 119.59501647949219,
"beta": 115.79972839355469,
"gamma": 89.99405670166016
} | 1 | Pr12Si5Se28 | general_inorganic | false | null | 0.9289 | 0.00451 | -1.69277 | false | null | null |
mp-1220110 | [
"Ni",
"Se",
"Mo"
] | [
28,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | 15 | 3 | [
[
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],
[
0.41663500666618347,
0.2306790053844452,
0.54441899061203
],
[
0.5857549905776978,
0.7627249956130981,
0.4446110129356384
],
[
0.23511900007724762,
0.5476800203323364,
0.4213629961013794
]... | {
"a": 6.773694038391113,
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"c": 6.828214645385742,
"alpha": 91.5335464477539,
"beta": 90.38829803466797,
"gamma": 93.15343475341797
} | 1 | Ni(Mo3Se4)2 | hard_negative | false | null | 0.0361 | 0.065403 | -0.539208 | false | null | null |
mp-1220121 | [
"O",
"Ni",
"Mo"
] | [
28,
28,
28,
28,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 27 | 3 | [
[
0.16678300499916077,
0.6457980275154114,
0.6991879940032959
],
[
0.8339509963989258,
0.3547140061855316,
0.30082398653030396
],
[
0.19224099814891815,
0.8303080201148987,
0.9710400104522705
],
[
0.8081139922142029,
0.16950899362564087,
0.0292370002716779... | {
"a": 6.829600811004639,
"b": 6.970329284667969,
"c": 9.420317649841309,
"alpha": 76.52230834960938,
"beta": 83.47477722167969,
"gamma": 74.72891235351562
} | 1 | Ni4Mo4O19 | general_inorganic | false | null | 0.205 | 0.21436 | -1.338732 | false | [
"oxide"
] | null |
mp-1220126 | [
"F",
"Cl",
"Os"
] | [
76,
17,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 3 | [
[
0.5003809928894043,
0.4989120066165924,
0.5041980147361755
],
[
0.00011500000255182385,
0.0003150000120513141,
0.06428000330924988
],
[
0.7088980078697205,
0.7675949931144714,
0.5111169815063477
],
[
0.29183998703956604,
0.22980399429798126,
0.4937259852... | {
"a": 5.651987552642822,
"b": 5.677404880523682,
"c": 6.1548895835876465,
"alpha": 91.61438751220703,
"beta": 90.77967071533203,
"gamma": 93.35416412353516
} | 1 | OsClF8 | hard_negative | false | null | 0 | 0.05128 | -1.360121 | true | [
"halide",
"metallic"
] | null |
mp-1220147 | [
"S",
"Ge",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
32,
32,
32,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45 | 3 | [
[
0.7636573314666748,
0.7027058601379395,
0.6329115629196167
],
[
0.7766320109367371,
0.19048447906970978,
0.6519633531570435
],
[
0.34822356700897217,
0.42694833874702454,
0.12164276093244553
],
[
0.3644361197948456,
0.9498698711395264,
0.1316979825496673... | {
"a": 10.23934268951416,
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"c": 11.78869342803955,
"alpha": 119.7865982055664,
"beta": 115.73755645751953,
"gamma": 89.9969711303711
} | 1 | Pr12Ge5S28 | general_inorganic | false | null | 0.9347 | 0 | -1.799024 | false | [
"sulfide"
] | null |
mp-1220151 | [
"Ni",
"Mo",
"Te"
] | [
28,
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
42,
42
] | 15 | 3 | [
[
0.8279290199279785,
0.9316700100898743,
0.5072180032730103
],
[
0.7924680113792419,
0.7735099792480469,
0.8059070110321045
],
[
0.20502899587154388,
0.22873200476169586,
0.21085000038146973
],
[
0.9025920033454895,
0.25590500235557556,
0.6376609802246094... | {
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"c": 7.23750638961792,
"alpha": 91.22303009033203,
"beta": 95.46041870117188,
"gamma": 90.04769134521484
} | 1 | Ni(Te4Mo3)2 | hard_negative | false | null | 0 | 0.000923 | -0.281574 | true | [
"metallic"
] | null |
mp-1220567 | [
"P",
"Ni",
"Mo"
] | [
28,
28,
28,
28,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 48 | 3 | [
[
0.44150200486183167,
0.9029979705810547,
0.1625629961490631
],
[
0.7871479988098145,
0.8939279913902283,
0.49468499422073364
],
[
0.12227799743413925,
0.8930180072784424,
0.8279079794883728
],
[
0.8436319828033447,
0.09358000010251999,
0.1702519953250885... | {
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"c": 20.864608764648438,
"alpha": 87.32803344726562,
"beta": 83.82564544677734,
"gamma": 71.06597900390625
} | 1 | NiMo8P3 | hard_negative | false | null | 0 | 0.024537 | -0.348693 | true | [
"metallic"
] | null |
mp-1220668 | [
"Si",
"Se",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
14,
14,
14,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 45 | 3 | [
[
0.7659680247306824,
0.21818800270557404,
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],
[
0.7793269753456116,
0.707056999206543,
0.6522380113601685
],
[
0.8712549805641174,
0.991096019744873,
0.21905800700187683
],
[
0.8719840049743652,
0.5189419984817505,
0.23650500178337097
... | {
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"c": 12.211377143859863,
"alpha": 119.7470703125,
"beta": 115.75455474853516,
"gamma": 90.00637817382812
} | 1 | Nd12Si5Se28 | general_inorganic | false | null | 0.9246 | 0.006678 | -1.691516 | false | null | null |
mp-1220768 | [
"F",
"Na",
"Y"
] | [
11,
11,
11,
39,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | [
[
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0.9791936278343201,
0.6724735498428345
],
[
0.6655086874961853,
0.5003974437713623,
0.18293151259422302
],
[
0.3312273621559143,
0.9229350090026855,
0.41199398040771484
],
[
0.9976096153259277,
0.9968363642692566,
0.005510310176759958... | {
"a": 5.946352481842041,
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"c": 6.898306846618652,
"alpha": 61.40988540649414,
"beta": 64.53177642822266,
"gamma": 64.4870834350586
} | 1 | NaYF4 | general_inorganic | false | null | 7.2052 | 0 | -4.001292 | false | [
"halide"
] | null |
mp-1220826 | [
"F",
"Na",
"La"
] | [
11,
11,
11,
57,
57,
57,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | [
[
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0.4882417619228363,
0.1594759225845337
],
[
0.6626290082931519,
0.013653949834406376,
0.6744577288627625
],
[
0.3299490809440613,
0.444150447845459,
0.8928117752075195
],
[
0.004475640133023262,
0.005726110190153122,
0.9895725250244141... | {
"a": 6.127753257751465,
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"c": 7.20894718170166,
"alpha": 63.98822021484375,
"beta": 64.90850067138672,
"gamma": 64.97894287109375
} | 1 | NaLaF4 | general_inorganic | false | null | 6.1057 | 0.002764 | -3.989606 | false | [
"halide"
] | null |
mp-1220915 | [
"F",
"Na",
"Sm"
] | [
11,
11,
11,
62,
62,
62,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | [
[
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0.4856179654598236,
0.16492457687854767
],
[
0.6633723974227905,
0.006379059981554747,
0.6784691214561462
],
[
0.33045706152915955,
0.4269438087940216,
0.9090560674667358
],
[
0.002748080063611269,
0.9997528195381165,
0.99771940708160... | {
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"alpha": 62.41170883178711,
"beta": 64.68144226074219,
"gamma": 64.67385864257812
} | 1 | NaSmF4 | hard_negative | false | null | 0 | 0 | -3.991833 | true | [
"halide",
"metallic"
] | null |
mp-1220948 | [
"F",
"Na",
"Pr"
] | [
11,
11,
11,
59,
59,
59,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | [
[
0.6692467331886292,
0.4703707695007324,
0.17895029485225677
],
[
0.6620491743087769,
0.9914489388465881,
0.6951535940170288
],
[
0.3296334743499756,
0.42323824763298035,
0.9130960702896118
],
[
0.0029360901098698378,
0.9942346215248108,
0.002215010114014... | {
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"alpha": 63.29751968383789,
"beta": 64.83171081542969,
"gamma": 64.8073959350586
} | 1 | NaPrF4 | hard_negative | false | null | 0 | 0 | -3.954448 | true | [
"halide",
"metallic"
] | null |
mp-1221034 | [
"F",
"Na",
"Gd"
] | [
11,
11,
11,
64,
64,
64,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | [
[
0.6664597988128662,
0.48617467284202576,
0.1645849049091339
],
[
0.665034294128418,
0.009944350458681583,
0.6740387082099915
],
[
0.3306841552257538,
0.4307437539100647,
0.9043809175491333
],
[
0.0030326698906719685,
0.002603020053356886,
0.9944038391113... | {
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"c": 6.983823299407959,
"alpha": 62.08648681640625,
"beta": 64.6201171875,
"gamma": 64.60684204101562
} | 1 | NaGdF4 | general_inorganic | false | null | 4.4911 | 0 | -3.948422 | false | [
"halide"
] | null |
mp-1221046 | [
"F",
"Na",
"Pu"
] | [
11,
11,
11,
94,
94,
94,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | [
[
0.31564438343048096,
0.5149624347686768,
0.8387985825538635
],
[
0.3502344489097595,
0.9875969290733337,
0.3242562413215637
],
[
0.6673723459243774,
0.5596847534179688,
0.1021125316619873
],
[
0.9996562004089355,
0.992753803730011,
0.010319359600543976
... | {
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"c": 7.122333526611328,
"alpha": 63.43724822998047,
"beta": 64.93228149414062,
"gamma": 64.84178924560547
} | 1 | NaPuF4 | hard_negative | false | null | 0 | 0.002441 | -3.777849 | true | [
"halide",
"metallic"
] | null |
mp-1221406 | [
"F",
"Na",
"Eu"
] | [
11,
11,
11,
63,
63,
63,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | [
[
0.24692131578922272,
0.9139115214347839,
0.5793788433074951
],
[
0.3424393832683563,
0.6788955926895142,
0.9973628520965576
],
[
0.8330682516098022,
0.16625139117240906,
0.511043906211853
],
[
0.001969829900190234,
0.0013555999612435699,
0.00225576991215... | {
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"c": 7.256629943847656,
"alpha": 95.83366394042969,
"beta": 115.40792083740234,
"gamma": 115.43252563476562
} | 1 | NaEuF4 | general_inorganic | false | null | 0.374 | 0 | -3.529517 | false | [
"halide"
] | null |
mp-1221486 | [
"O",
"Mn",
"In"
] | [
25,
25,
25,
25,
25,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.9975259900093079,
0.49952200055122375,
0.9965429902076721
],
[
0.5022940039634705,
0.9999169707298279,
0.5027850270271301
],
[
0.9995790123939514,
0.5009350180625916,
0.504423975944519
],
[
0.5008599758148193,
0.0011279999744147062,
0.9952319860458374
... | {
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"alpha": 89.68244171142578,
"beta": 88.18527221679688,
"gamma": 89.49268341064453
} | 1 | Mn5In3O12 | hard_negative | false | null | 0 | 0.076313 | -1.930162 | true | [
"oxide",
"metallic"
] | null |
mp-1221491 | [
"Se",
"Mo",
"Ru"
] | [
42,
42,
42,
42,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
0.7678189873695374,
0.5863170027732849,
0.4517799913883209
],
[
0.4153769910335541,
0.5477650165557861,
0.23388999700546265
],
[
0.545536994934082,
0.2355310022830963,
0.4105899930000305
],
[
0.23461399972438812,
0.41361600160598755,
0.5449129939079285
... | {
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"c": 6.761424541473389,
"alpha": 92.9853286743164,
"beta": 92.99855041503906,
"gamma": 93.72270202636719
} | 1 | Mo2RuSe4 | general_inorganic | false | null | 0.4451 | 0.045637 | -0.62526 | false | null | null |
mp-1221501 | [
"S",
"Se",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16,
16,
16
] | 14 | 3 | [
[
0.5934339761734009,
0.454584002494812,
0.7797889709472656
],
[
0.4479289948940277,
0.7794579863548279,
0.5902860164642334
],
[
0.7881590127944946,
0.5983179807662964,
0.44845399260520935
],
[
0.4086790084838867,
0.5510200262069702,
0.2136639952659607
]... | {
"a": 6.53865385055542,
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"c": 6.609831809997559,
"alpha": 91.67843627929688,
"beta": 91.62316131591797,
"gamma": 91.65694427490234
} | 1 | Mo3(SeS)2 | hard_negative | false | null | 0 | 0.061271 | -0.674192 | true | [
"sulfide",
"metallic"
] | null |
mp-1221571 | [
"O",
"P",
"Mo"
] | [
42,
42,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 3 | [
[
0.8703230023384094,
0.5650659799575806,
0.41116800904273987
],
[
0.4386579990386963,
0.12940199673175812,
0.5838509798049927
],
[
0.9085839986801147,
0.09974800050258636,
0.5061730146408081
],
[
0.405782014131546,
0.598734974861145,
0.5038110017776489
... | {
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"c": 8.95034122467041,
"alpha": 106.60747528076172,
"beta": 106.69963073730469,
"gamma": 90.03880310058594
} | 1 | Mo2P3O14 | general_inorganic | false | null | 1.0839 | 0.251093 | -1.99771 | false | [
"oxide",
"phosphate"
] | null |
mp-1221786 | [
"C",
"O",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
6,
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6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 120 | 3 | [
[
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0.0013330000219866633,
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],
[
0.9995859861373901,
0.22684800624847412,
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],
[
0.7729989886283875,
0.7731490135192871,
0.6975820064544678
],
[
0.772409975528717,
0.0006350000039674342,
0.1983910053968... | {
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"c": 26.40227699279785,
"alpha": 90.24927520751953,
"beta": 89.89972686767578,
"gamma": 119.86286163330078
} | 1 | Pb5(CO4)3 | hard_negative | false | null | 0 | 0.134655 | -1.572613 | true | [
"oxide",
"metallic"
] | null |
mp-1221826 | [
"P",
"Mn",
"Fe"
] | [
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
26,
15,
15,
15,
15
] | 16 | 3 | [
[
0.1615380048751831,
0.17995299398899078,
0.9741560220718384
],
[
0.3162919878959656,
0.8196629881858826,
0.02510100044310093
],
[
0.8652740120887756,
0.9732139706611633,
0.8152329921722412
],
[
0.6579070091247559,
0.025638999417424202,
0.1866880059242248... | {
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"c": 6.749812602996826,
"alpha": 83.71094512939453,
"beta": 70.92430114746094,
"gamma": 70.88372802734375
} | 1 | Mn3Fe9P4 | hard_negative | false | null | 0 | 0.06813 | -0.333213 | true | [
"metallic"
] | null |
mp-1221847 | [
"C",
"Mn",
"Fe"
] | [
25,
25,
25,
25,
25,
26,
26,
26,
26,
26,
6,
6,
6,
6
] | 14 | 3 | [
[
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],
[
0.8036460280418396,
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],
[
0.3722609877586365,
0.6914070248603821,
0.5683479905128479
],
[
0.4330120086669922,
0.2513419985771179,
0.0010979999788105488... | {
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"c": 6.235659599304199,
"alpha": 97.11235046386719,
"beta": 111.01121520996094,
"gamma": 90.10430145263672
} | 1 | Mn5Fe5C4 | hard_negative | false | null | 0 | 0.055332 | 0.013185 | true | [
"metallic"
] | null |
mp-1221888 | [
"C",
"Mn",
"Fe"
] | [
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6
] | 16 | 3 | [
[
0.6698790192604065,
0.6778770089149475,
0.9349880218505859
],
[
0.8366360068321228,
0.181660994887352,
0.5630090236663818
],
[
0.3371730148792267,
0.3217740058898926,
0.4306640028953552
],
[
0.16857999563217163,
0.8244379758834839,
0.07211700081825256
... | {
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"c": 6.743630409240723,
"alpha": 89.99237823486328,
"beta": 88.99906921386719,
"gamma": 89.95430755615234
} | 1 | Mn3Fe9C4 | hard_negative | false | null | 0 | 0.071322 | 0.049195 | true | [
"metallic"
] | null |
mp-1221906 | [
"O",
"Mn",
"As"
] | [
25,
25,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | 11 | 3 | [
[
0.5006935000419617,
0.6956042051315308,
0.30630335211753845
],
[
0.5027729868888855,
0.3088332414627075,
0.6902140378952026
],
[
0.9095643758773804,
0.22839130461215973,
0.23333574831485748
],
[
0.09892679750919342,
0.7659884095191956,
0.7717364430427551... | {
"a": 4.8310160636901855,
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"c": 5.525408744812012,
"alpha": 104.82262420654297,
"beta": 97.7287368774414,
"gamma": 97.56683349609375
} | 1 | Mn2As2O7 | hard_negative | false | null | 0 | 0 | -1.901438 | true | [
"oxide",
"metallic"
] | null |
mp-1222102 | [
"Si",
"P",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
15,
15,
15
] | 16 | 3 | [
[
0.6407179832458496,
0.3824799954891205,
0.323172003030777
],
[
0.33326101303100586,
0.6170439720153809,
0.67467200756073
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[
0.044075001031160355,
0.321960985660553,
0.6192799806594849
],
[
0.9793360233306885,
0.6806049942970276,
0.3882350027561188
],... | {
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"alpha": 83.67224884033203,
"beta": 70.90437316894531,
"gamma": 70.654296875
} | 1 | Mn12SiP3 | hard_negative | false | null | 0 | 0.051681 | -0.315533 | true | [
"metallic"
] | null |
mp-1222220 | [
"Mg",
"Se",
"Mo"
] | [
12,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | 15 | 3 | [
[
0.8818039894104004,
0.08289799839258194,
0.003823000006377697
],
[
0.5826629996299744,
0.4482229948043823,
0.7655230164527893
],
[
0.4102739989757538,
0.5527799725532532,
0.23399199545383453
],
[
0.4557560086250305,
0.7642199993133545,
0.5812569856643677... | {
"a": 6.808774948120117,
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"c": 6.879056930541992,
"alpha": 91.11192321777344,
"beta": 94.20953369140625,
"gamma": 94.97512817382812
} | 1 | Mg(Mo3Se4)2 | hard_negative | false | null | 0 | 0.058233 | -0.832517 | true | [
"metallic"
] | null |
mp-1223078 | [
"O",
"La",
"Pt"
] | [
57,
57,
57,
57,
78,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0.4137279987335205,
0.7821890115737915,
0.39077499508857727
],
[
0.5874069929122925,
0.22254200279712677,
0.6052029728889465
],
[
0.7447749972343445,
0.6590650081634521,
0.842166006565094
],
[
0.24673299491405487,
0.33786100149154663,
0.16087700426578522... | {
"a": 4.048110008239746,
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"c": 7.260365009307861,
"alpha": 83.63762664794922,
"beta": 73.88793182373047,
"gamma": 73.36609649658203
} | 1 | La4PtO7 | general_inorganic | false | null | 0.9892 | 0.017506 | -3.352183 | false | [
"oxide"
] | null |
mp-1223388 | [
"O",
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] | [
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11,
11,
11,
11,
11,
11,
11,
11,
11,
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44,
44,
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44,
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44,
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44,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 63 | 3 | [
[
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[
0.4862290024757385,
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[
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],
[
0.0165839996188879,
0.10245099663734436,
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"alpha": 73.81456756591797,
"beta": 83.22349548339844,
"gamma": 75.6607666015625
} | 1 | Na11(Ru4O9)4 | hard_negative | false | null | 0 | 0.006946 | -1.532173 | true | [
"oxide",
"metallic"
] | null |
mp-1223490 | [
"C",
"N",
"K"
] | [
19,
19,
19,
19,
6,
6,
6,
6,
7,
7,
7,
7
] | 12 | 3 | [
[
0.7886670231819153,
0.5228449702262878,
0.23914800584316254
],
[
0.2084760069847107,
0.4774160087108612,
0.7547199726104736
],
[
0.2944299876689911,
0.018327999860048294,
0.25807398557662964
],
[
0.7040280103683472,
0.9835349917411804,
0.7367389798164368... | {
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"c": 8.436491012573242,
"alpha": 70.9342269897461,
"beta": 87.709716796875,
"gamma": 86.06575012207031
} | 1 | KCN | general_inorganic | false | null | 5.1351 | 0.126036 | -0.386708 | false | null | null |
mp-1223580 | [
"S",
"Sn",
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] | [
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57,
57,
57,
57,
57,
57,
57,
57,
57,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45 | 3 | [
[
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],
[
0.13150200247764587,
0.7537999749183655,
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[
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0.4733709990978241,
0.1809460073709488
],
[
0.22952599823474884,
0.9466750025749207,
0.6868829727172852
... | {
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"c": 12.021126747131348,
"alpha": 60.63722610473633,
"beta": 64.4166259765625,
"gamma": 64.41290283203125
} | 1 | La12Sn5S28 | general_inorganic | false | null | 1.3636 | 0.011016 | -1.84201 | false | [
"sulfide"
] | null |
mp-1223620 | [
"S",
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"La"
] | [
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57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
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32,
32,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45 | 3 | [
[
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],
[
0.6537309885025024,
0.5781959891319275,
0.8779289722442627
],
[
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0.3457610011100769
],
[
0.23576200008392334,
0.30631598830223083,
0.3640579879283905
... | {
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"c": 11.913114547729492,
"alpha": 119.5981216430664,
"beta": 115.778564453125,
"gamma": 89.99554443359375
} | 1 | La12Ge5S28 | general_inorganic | false | null | 0.9879 | 0.004527 | -1.902835 | false | [
"sulfide"
] | null |
mp-1223696 | [
"Br",
"In",
"I"
] | [
49,
49,
53,
53,
53,
53,
35,
35
] | 8 | 3 | [
[
0.5856471657752991,
0.29324448108673096,
0.8726953864097595
],
[
0.24903492629528046,
0.6217118501663208,
0.871798574924469
],
[
0.43645307421684265,
0.036906398832798004,
0.11883649975061417
],
[
0.0977528914809227,
0.21914523839950562,
0.63262259960174... | {
"a": 7.134133338928223,
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"c": 8.154560089111328,
"alpha": 90.50184631347656,
"beta": 115.36036682128906,
"gamma": 119.41996765136719
} | 1 | InI2Br | general_inorganic | false | null | 1.7868 | 0.007773 | -0.925912 | false | [
"halide"
] | null |
mp-1223964 | [
"O",
"In",
"Sn"
] | [
49,
49,
49,
49,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 3 | [
[
0.694271981716156,
0.8650850057601929,
0.3929600119590759
],
[
0.13755600154399872,
0.6041560173034668,
0.31683599948883057
],
[
0.6038230061531067,
0.31393301486968994,
0.13833899796009064
],
[
0.3096329867839813,
0.1289599984884262,
0.6048719882965088
... | {
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"c": 6.365869998931885,
"alpha": 99.55294036865234,
"beta": 99.53556823730469,
"gamma": 99.72766876220703
} | 1 | In4(SnO4)3 | general_inorganic | false | null | 1.6233 | 0.039682 | -2.008108 | false | [
"oxide"
] | null |
mp-1224175 | [
"Cu",
"Se",
"In"
] | [
49,
49,
49,
29,
34,
34,
34,
34,
34
] | 9 | 3 | [
[
0.8084428906440735,
0.8138205409049988,
0.5872094631195068
],
[
0.62433260679245,
0.5954083800315857,
0.20174646377563477
],
[
0.4002023935317993,
0.38126930594444275,
0.8071158528327942
],
[
0.9717976450920105,
0.012918990105390549,
0.004079590085893869... | {
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"c": 7.140060901641846,
"alpha": 80.22589111328125,
"beta": 66.15486145019531,
"gamma": 66.21574401855469
} | 1 | In3CuSe5 | general_inorganic | false | null | 0.2266 | 0.001693 | -0.627809 | false | null | null |
mp-1224212 | [
"S",
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"In"
] | [
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49,
49,
49,
49,
31,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 25 | 3 | [
[
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0.6556599736213684,
0.0062790000811219215
],
[
0.34147799015045166,
0.329694002866745,
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],
[
0.9884089827537537,
0.00888499990105629,
0.007019999902695417
],
[
0.0023139999248087406,
0.41663500666618347,
0.74931597... | {
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"c": 15.58159351348877,
"alpha": 81.41070556640625,
"beta": 85.32545471191406,
"gamma": 60.01131820678711
} | 1 | InGaS3 | hard_negative | false | null | 0.0452 | 0.07601 | -0.704128 | false | [
"sulfide"
] | null |
mp-1224420 | [
"O",
"P",
"In"
] | [
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49,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 3 | [
[
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0.6653569936752319,
0.664588987827301
],
[
0.9936590194702148,
0.32948899269104004,
0.3319770097732544
],
[
0.29340800642967224,
0.31947699189186096,
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],
[
0.30385100841522217,
0.6547769904136658,
0.03219600021839142... | {
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"c": 8.559429168701172,
"alpha": 61.847354888916016,
"beta": 88.78424072265625,
"gamma": 89.24169158935547
} | 1 | In(PO3)3 | general_inorganic | false | null | 2.817 | 0.354386 | -2.193852 | false | [
"oxide",
"phosphate"
] | null |
mp-1224521 | [
"Si",
"S",
"Ho"
] | [
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67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
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14,
14,
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16,
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16,
16,
16,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45 | 3 | [
[
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0.7952420115470886
],
[
0.7834489941596985,
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],
[
0.3491150140762329,
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],
[
0.3645569980144501,
0.3183560073375702,
0.5442320108413696
... | {
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"c": 11.311051368713379,
"alpha": 60.7292366027832,
"beta": 64.42095184326172,
"gamma": 64.41317749023438
} | 1 | Ho12Si5S28 | general_inorganic | false | null | 1.7024 | 0.027332 | -1.806875 | false | [
"sulfide"
] | null |
mp-1224536 | [
"S",
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] | [
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49,
49,
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16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 33 | 3 | [
[
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],
[
0.6053040027618408,
0.9215450286865234,
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],
[
0.9860799908638,
0.14538100361824036,
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],
[
0.014171999879181385,
0.854203999042511,
0.11584100127220154
... | {
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"c": 15.096220016479492,
"alpha": 62.5006103515625,
"beta": 83.30818939208984,
"gamma": 82.83869171142578
} | 1 | In6Sn8S19 | general_inorganic | false | null | 0.5061 | 0.01727 | -0.578756 | false | [
"sulfide"
] | null |
mp-1224596 | [
"Co",
"Ga",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27,
27
] | 18 | 3 | [
[
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0.4720650017261505
],
[
0.5058850049972534,
0.0280930008739233,
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],
[
0.5060719847679138,
0.5285379886627197,
0.04309900104999542
],
[
0.08661100268363953,
0.44928500056266785,
0.9696300029754639... | {
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"alpha": 64.03365325927734,
"beta": 66.56183624267578,
"gamma": 66.63607788085938
} | 1 | Hf2Ga3Co | hard_negative | false | null | 0 | 0.072652 | -0.459234 | true | [
"metallic"
] | null |
mp-1224610 | [
"S",
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"Ho"
] | [
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67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
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16,
16,
16,
16
] | 45 | 3 | [
[
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],
[
0.5924350023269653,
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],
[
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],
[
0.4133189916610718,
0.18206000328063965,
0.050214000046253204... | {
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"alpha": 96.55467224121094,
"beta": 115.54571533203125,
"gamma": 115.57347869873047
} | 1 | Ho12Ge5S28 | general_inorganic | false | null | 1.0152 | 0.028064 | -1.768837 | false | [
"sulfide"
] | null |
mp-1224757 | [
"S",
"In",
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] | [
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49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
83,
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83,
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83,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 68 | 3 | [
[
0.4987129867076874,
0.22072100639343262,
0.038805000483989716
],
[
0.24932800233364105,
0.7309330105781555,
0.3809260129928589
],
[
0.7506290078163147,
0.7347880005836487,
0.3824329972267151
],
[
0.24373799562454224,
0.9448170065879822,
0.679019987583160... | {
"a": 7.759573936462402,
"b": 11.716833114624023,
"c": 18.019819259643555,
"alpha": 98.09603118896484,
"beta": 90.0014419555664,
"gamma": 90.11378479003906
} | 1 | In4Bi3S10 | general_inorganic | false | null | 1.0139 | 0.008639 | -0.591339 | false | [
"sulfide"
] | null |
mp-1224773 | [
"O",
"K",
"As"
] | [
19,
19,
19,
19,
19,
19,
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 3 | [
[
0.8367149829864502,
0.022161999717354774,
0.6546270251274109
],
[
0.2127770036458969,
0.022012999281287193,
0.39585500955581665
],
[
0.781898021697998,
0.5988420248031616,
0.9656810164451599
],
[
0.20622999966144562,
0.3851670026779175,
0.018888000398874... | {
"a": 5.396921157836914,
"b": 11.127764701843262,
"c": 12.943564414978027,
"alpha": 103.58976745605469,
"beta": 101.83521270751953,
"gamma": 104.006103515625
} | 1 | K6As8O19 | hard_negative | false | null | 0 | 0.557508 | -1.326143 | true | [
"oxide",
"metallic"
] | null |
mp-1224818 | [
"Ni",
"Ga",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 36 | 3 | [
[
0.4991590082645416,
0.04210500046610832,
0.5119810104370117
],
[
0.500423014163971,
0.5302690267562866,
0.016721999272704124
],
[
0.9516869783401489,
0.4546160101890564,
0.9904459714889526
],
[
0.9446730017662048,
0.9576359987258911,
0.48693400621414185
... | {
"a": 6.372359275817871,
"b": 7.631361484527588,
"c": 13.667717933654785,
"alpha": 93.80378723144531,
"beta": 103.19775390625,
"gamma": 114.46588134765625
} | 1 | Hf4Ga5Ni3 | hard_negative | false | null | 0 | 0.078677 | -0.51619 | true | [
"metallic"
] | null |
mp-1225003 | [
"S",
"In",
"Sn"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 74 | 3 | [
[
0.49911800026893616,
0.9114879965782166,
0.9532529711723328
],
[
0.5007089972496033,
0.0884770005941391,
0.046386998146772385
],
[
0.0013460000045597553,
0.5269989967346191,
0.24935400485992432
],
[
0.9987149834632874,
0.4740169942378998,
0.7502520084381... | {
"a": 3.9090020656585693,
"b": 15.751686096191406,
"c": 27.956710815429688,
"alpha": 84.57440185546875,
"beta": 89.5300064086914,
"gamma": 89.50843811035156
} | 1 | In10(Sn2S7)3 | general_inorganic | false | null | 0.6702 | 0.014651 | -0.640857 | false | [
"sulfide"
] | null |
mp-1225005 | [
"S",
"Fe",
"Cu"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 3 | [
[
0.3579530119895935,
0.6841080188751221,
0.38042399287223816
],
[
0.6759359836578369,
0.9581130146980286,
0.3807460069656372
],
[
0.07173199951648712,
0.33260300755500793,
0.6120839715003967
],
[
0.5914040207862854,
0.07645399868488312,
0.6129810214042664... | {
"a": 5.893004894256592,
"b": 5.951481342315674,
"c": 10.834027290344238,
"alpha": 89.35206604003906,
"beta": 89.50599670410156,
"gamma": 60.55252456665039
} | 1 | Fe2CuS3 | hard_negative | false | null | 0 | 0.172675 | -0.503544 | true | [
"sulfide",
"metallic"
] | null |
mp-1225011 | [
"O",
"P",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 3 | [
[
0.018943000584840775,
0.0014939999673515558,
0.019804000854492188
],
[
0.05483400076627731,
0.7243890166282654,
0.5156819820404053
],
[
0.9529209733009338,
0.27858099341392517,
0.4689840078353882
],
[
0.619513988494873,
0.5531489849090576,
0.894074976444... | {
"a": 6.399683952331543,
"b": 7.911096096038818,
"c": 9.405867576599121,
"alpha": 105.07755279541016,
"beta": 107.7369613647461,
"gamma": 100.75521850585938
} | 1 | FePO4 | general_inorganic | false | null | 1.6047 | 0.065796 | -2.28579 | false | [
"oxide",
"phosphate"
] | null |
mp-1225022 | [
"P",
"Fe",
"Ni"
] | [
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
15,
15,
15,
15
] | 16 | 3 | [
[
0.6971880197525024,
0.9678559899330139,
0.18417200446128845
],
[
0.8452529907226562,
0.029944999143481255,
0.8151339888572693
],
[
0.3407230079174042,
0.8146610260009766,
0.9685199856758118
],
[
0.12455400079488754,
0.1830900013446808,
0.0263800006359815... | {
"a": 4.392155170440674,
"b": 6.702971458435059,
"c": 6.718168258666992,
"alpha": 84.18162536621094,
"beta": 71.40874481201172,
"gamma": 71.6131362915039
} | 1 | Fe7Ni5P4 | hard_negative | false | null | 0 | 0.004084 | -0.386019 | true | [
"metallic"
] | null |
mp-1225248 | [
"B",
"P",
"Fe"
] | [
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,
26,
26,
26,
26,
5,
5,
5,
5,
15,
15,
15,
15,
15,
15,
15,
15
] | 48 | 3 | [
[
0.9372389912605286,
0.4003390073776245,
0.9895570278167725
],
[
0.2709540128707886,
0.39298099279403687,
0.6574100255966187
],
[
0.6019200086593628,
0.3956789970397949,
0.32233598828315735
],
[
0.9067590236663818,
0.6027479767799377,
0.685820996761322
... | {
"a": 4.350273132324219,
"b": 6.707026958465576,
"c": 18.75819206237793,
"alpha": 90.14031982421875,
"beta": 96.26426696777344,
"gamma": 108.81137084960938
} | 1 | Fe9BP2 | hard_negative | false | null | 0 | 0.017153 | -0.295824 | true | [
"metallic"
] | null |
mp-1225287 | [
"O",
"Si",
"Fe"
] | [
26,
26,
26,
26,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | [
[
0.3317430019378662,
0.67228102684021,
0.9155409932136536
],
[
0.007284999825060368,
0.678820013999939,
0.5002800226211548
],
[
0.3304240107536316,
0.3289650082588196,
0.5008170008659363
],
[
0.671733021736145,
0.000590000010561198,
0.5018060207366943
]... | {
"a": 5.333570957183838,
"b": 5.335868835449219,
"c": 7.381216049194336,
"alpha": 90.6263656616211,
"beta": 90.83489227294922,
"gamma": 118.61228942871094
} | 1 | Fe4SiO9 | hard_negative | false | null | 0.0911 | 0.200515 | -1.720157 | false | [
"oxide",
"silicate"
] | null |
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