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-530074 | [
"B",
"C"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6,
6,
6... | 70 | 2 | [
[
0.3256340026855469,
0.006771999876946211,
0.998412013053894
],
[
0.12922300398349762,
0.9388949871063232,
0.06568799912929535
],
[
0.9927420020103455,
0.6738749742507935,
0.9985640048980713
],
[
0.7353100180625916,
0.7957839965820312,
0.1999330073595047
... | {
"a": 5.118910789489746,
"b": 5.1188154220581055,
"c": 22.3680477142334,
"alpha": 92.91352081298828,
"beta": 94.78121948242188,
"gamma": 114.43464660644531
} | 1 | B4C | hard_negative | false | null | 0 | 0.097332 | -0.033241 | true | [
"metallic"
] | null |
mp-555948 | [
"C",
"F"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 116 | 2 | [
[
0.4816040098667145,
0.609948992729187,
0.4661189913749695
],
[
0.25898900628089905,
0.63782799243927,
0.7450219988822937
],
[
0.411421000957489,
0.4937269985675812,
0.247422993183136
],
[
0.6919500231742859,
0.012338000349700451,
0.37597501277923584
],... | {
"a": 11.297454833984375,
"b": 11.349377632141113,
"c": 12.514152526855469,
"alpha": 69.58924102783203,
"beta": 69.72393035888672,
"gamma": 76.5340805053711
} | 1 | C37F21 | general_inorganic | false | null | 2.0208 | 0.234441 | -0.627359 | false | [
"halide"
] | null |
mp-557004 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
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,
8,
8
] | 36 | 2 | [
[
0.33869367837905884,
0.9009057879447937,
0.7122014760971069
],
[
0.7088825702667236,
0.8087925910949707,
0.007369049824774265
],
[
0.6945982575416565,
0.007907610386610031,
0.8001176714897156
],
[
0.6889545321464539,
0.11088082939386368,
0.30629205703735... | {
"a": 8.905285835266113,
"b": 9.129544258117676,
"c": 9.168089866638184,
"alpha": 111.5475082397461,
"beta": 98.15484619140625,
"gamma": 98.94268035888672
} | 1 | SiO2 | general_inorganic | false | null | 5.5806 | 0.020842 | -3.25199 | false | [
"oxide",
"silicate"
] | null |
mp-611224 | [
"S",
"V"
] | [
23,
16,
16
] | 3 | 2 | [
[
0.49202799797058105,
0.492808997631073,
0.5002310276031494
],
[
0.943979024887085,
0.46661800146102905,
0.18934200704097748
],
[
0.07368800044059753,
0.5739820003509521,
0.8083500266075134
]
] | {
"a": 2.5530240535736084,
"b": 2.581876754760742,
"c": 23.57599639892578,
"alpha": 86.93111419677734,
"beta": 87.0604248046875,
"gamma": 60.91683578491211
} | 1 | VS2 | hard_negative | false | null | 0 | 2.2573 | 1.056314 | true | [
"sulfide",
"metallic"
] | null |
mp-620471 | [
"Te",
"Cs"
] | [
55,
55,
55,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 25 | 2 | [
[
0.17845800518989563,
0.17559300363063812,
0.3501740097999573
],
[
0.8270879983901978,
0.829168975353241,
0.6513460278511047
],
[
0.500980019569397,
0.5026900172233582,
0.0020379999186843634
],
[
0.8962820172309875,
0.8057760000228882,
0.9998469948768616
... | {
"a": 9.669671058654785,
"b": 9.689431190490723,
"c": 12.44682788848877,
"alpha": 112.77679443359375,
"beta": 112.79169464111328,
"gamma": 89.86260986328125
} | 1 | Cs3Te22 | hard_negative | false | null | 0 | 0.086626 | -0.200462 | true | [
"metallic"
] | null |
mp-623782 | [
"Ag",
"Eu"
] | [
63,
63,
63,
63,
47,
47,
47,
47
] | 8 | 2 | [
[
0.7499421834945679,
0.13399097323417664,
0.1766267567873001
],
[
0.2501528263092041,
0.6335942149162292,
0.3105456531047821
],
[
0.7497507929801941,
0.367359459400177,
0.681666910648346
],
[
0.25011134147644043,
0.8647476434707642,
0.8252983093261719
]... | {
"a": 15.44536018371582,
"b": 18.096834182739258,
"c": 28.000558853149414,
"alpha": 75.86388397216797,
"beta": 87.47242736816406,
"gamma": 88.02200317382812
} | 1 | EuAg | general_inorganic | false | null | 0.2822 | 2.498425 | 2.188915 | false | null | null |
mp-632442 | [
"C",
"Al"
] | [
13,
13,
13,
13,
6,
6,
6
] | 7 | 2 | [
[
0.04025400057435036,
0.17435500025749207,
0.7598879933357239
],
[
0.6347939968109131,
0.20539599657058716,
0.20761099457740784
],
[
0.25828999280929565,
0.6610410213470459,
0.6850169897079468
],
[
0.9465550184249878,
0.7481259703636169,
0.226721003651618... | {
"a": 3.1924030780792236,
"b": 5.056395530700684,
"c": 5.5720319747924805,
"alpha": 114.24573516845703,
"beta": 86.63339233398438,
"gamma": 103.3781509399414
} | 1 | Al4C3 | hard_negative | false | null | 0 | 0.407003 | 0.168746 | true | [
"metallic"
] | null |
mp-633538 | [
"B",
"C"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6
] | 20 | 2 | [
[
0.9763140082359314,
0.25196200609207153,
0.6907730102539062
],
[
0.9086350202560425,
0.6389570236206055,
0.6073669791221619
],
[
0.1699409931898117,
0.13013699650764465,
0.044828999787569046
],
[
0.3773080110549927,
0.5710369944572449,
0.1767040044069290... | {
"a": 4.31220817565918,
"b": 4.835324764251709,
"c": 7.373541355133057,
"alpha": 85.23847198486328,
"beta": 81.9621810913086,
"gamma": 80.51969146728516
} | 1 | B9C | hard_negative | false | null | 0 | 0.368638 | 0.297466 | true | [
"metallic"
] | null |
mp-635425 | [
"F",
"Al"
] | [
13,
13,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.28578099608421326,
0.4936720132827759,
0.5049570202827454
],
[
0.30001100897789,
0.8711509704589844,
0.9943580031394958
],
[
0.19742700457572937,
0.2827019989490509,
0.8334310054779053
],
[
0.46864598989486694,
0.7749829888343811,
0.6882740259170532
... | {
"a": 3.4592370986938477,
"b": 4.822287559509277,
"c": 5.450611114501953,
"alpha": 73.26188659667969,
"beta": 71.65863800048828,
"gamma": 69.0689697265625
} | 1 | AlF3 | general_inorganic | false | null | 6.7775 | 0.271749 | -3.59402 | false | [
"halide"
] | null |
mp-645449 | [
"Te",
"Au"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 60 | 2 | [
[
0.24383099377155304,
0.18594299256801605,
0.11468800157308578
],
[
0.11599999666213989,
0.22643700242042542,
0.40372198820114136
],
[
0.08111999928951263,
0.08090600371360779,
0.5798450112342834
],
[
0.47294700145721436,
0.404915988445282,
0.284931987524... | {
"a": 10.783713340759277,
"b": 12.263663291931152,
"c": 13.594010353088379,
"alpha": 109.4722900390625,
"beta": 104.25164794921875,
"gamma": 96.61139678955078
} | 1 | Te3Au2 | hard_negative | false | null | 0 | 0.035093 | -0.04672 | true | [
"metallic"
] | null |
mp-658803 | [
"O",
"Au"
] | [
79,
79,
79,
79,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.8234990239143372,
0.2709360122680664,
0.9055870175361633
],
[
0.6650260090827942,
0.7265470027923584,
0.09491900354623795
],
[
0.3218100070953369,
0.2268020063638687,
0.40605899691581726
],
[
0.6671900153160095,
0.7594119906425476,
0.5888209939002991
... | {
"a": 4.05580997467041,
"b": 5.703788757324219,
"c": 6.8306355476379395,
"alpha": 83.94097137451172,
"beta": 107.2705307006836,
"gamma": 110.82632446289062
} | 1 | Au2O3 | general_inorganic | false | null | 0.739 | 0.026198 | -0.431656 | false | [
"oxide"
] | null |
mp-663422 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.7296789884567261,
0.6220570206642151,
0.6098629832267761
],
[
0.27110999822616577,
0.38049599528312683,
0.3819279968738556
],
[
0.4914639890193939,
0.8759620189666748,
0.8809369802474976
],
[
0.38478800654411316,
0.8775410056114197,
0.6107940077781677
... | {
"a": 4.947659969329834,
"b": 8.109509468078613,
"c": 10.674276351928711,
"alpha": 85.9459228515625,
"beta": 103.4004898071289,
"gamma": 107.7613525390625
} | 1 | SiO2 | general_inorganic | false | null | 4.3608 | 0.215933 | -3.056898 | false | [
"oxide",
"silicate"
] | null |
mp-664137 | [
"S",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
0.5111389756202698,
0.002853000070899725,
0.5011379718780518
],
[
0.24890199303627014,
0.25243499875068665,
0.9971089959144592
],
[
0.4921779930591583,
0.7408789992332458,
0.21900400519371033
],
[
0.5147160291671753,
0.26753100752830505,
0.77951800823211... | {
"a": 6.951089382171631,
"b": 6.951089382171631,
"c": 11.995762825012207,
"alpha": 99.92535400390625,
"beta": 99.92535400390625,
"gamma": 113.89653015136719
} | 1 | GeS2 | general_inorganic | false | null | 2.149 | 0.018122 | -0.64524 | false | [
"sulfide"
] | null |
mp-664980 | [
"P",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 2 | [
[
0.37862101197242737,
0.4973070025444031,
0.7551730275154114
],
[
0.12641599774360657,
0.49514201283454895,
0.25160300731658936
],
[
0.13533499836921692,
0.9960240125656128,
0.2697240114212036
],
[
0.8617579936981201,
0.9966980218887329,
0.722463011741638... | {
"a": 8.400458335876465,
"b": 8.572981834411621,
"c": 10.355788230895996,
"alpha": 78.53816986083984,
"beta": 113.92825317382812,
"gamma": 119.33650207519531
} | 1 | K2P3 | general_inorganic | false | null | 1.0518 | 0.008697 | -0.541286 | false | null | null |
mp-673255 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 17 | 2 | [
[
0.5955967903137207,
0.6545232534408569,
0.030695319175720215
],
[
0.28543558716773987,
0.28016960620880127,
0.1541612148284912
],
[
0.5219727158546448,
0.6285203099250793,
0.21917329728603363
],
[
0.15638035535812378,
0.2512678802013397,
0.34521418809890... | {
"a": 3.855146884918213,
"b": 3.8723831176757812,
"c": 25.5147705078125,
"alpha": 85.77957916259766,
"beta": 85.80461120605469,
"gamma": 60.20332336425781
} | 1 | Cu9Se8 | hard_negative | false | null | 0 | 0.011069 | -0.175528 | true | [
"metallic"
] | null |
mp-673637 | [
"S",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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,
... | 57 | 2 | [
[
0.0006849999772384763,
0.0029239999130368233,
0.9992820024490356
],
[
0.9992250204086304,
0.3571479916572571,
0.06638599932193756
],
[
0.7992259860038757,
0.9994660019874573,
0.20156200230121613
],
[
0.8006510138511658,
0.3504590094089508,
0.258520990610... | {
"a": 9.034235000610352,
"b": 9.118599891662598,
"c": 11.829697608947754,
"alpha": 102.4814224243164,
"beta": 109.11288452148438,
"gamma": 85.94874572753906
} | 1 | Ti9S10 | hard_negative | false | null | 0 | 0.039519 | -1.676394 | true | [
"sulfide",
"metallic"
] | null |
mp-673645 | [
"S",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.177046999335289,
0.895101010799408,
0.010165000334382057
],
[
0.2090359926223755,
0.41861000657081604,
0.27247801423072815
],
[
0.21798500418663025,
0.3819180130958557,
0.7714110016822815
],
[
0.403984010219574,
0.5638200044631958,
0.10594400018453598
... | {
"a": 6.442607879638672,
"b": 6.514044284820557,
"c": 13.081477165222168,
"alpha": 94.32563781738281,
"beta": 94.497314453125,
"gamma": 96.56342315673828
} | 1 | Mo7S8 | hard_negative | false | null | 0 | 0.123421 | -0.649493 | true | [
"sulfide",
"metallic"
] | null |
mp-673649 | [
"S",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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,
16,
16,
... | 55 | 2 | [
[
0.749813973903656,
0.7492460012435913,
0.12492500245571136
],
[
0.9959790110588074,
0.49638301134109497,
0.24964000284671783
],
[
0.2515009939670563,
0.25118499994277954,
0.1254889965057373
],
[
0.7493640184402466,
0.2507390081882477,
0.12636899948120117... | {
"a": 7.306539058685303,
"b": 7.328413009643555,
"c": 20.784685134887695,
"alpha": 90.25715637207031,
"beta": 90.09376525878906,
"gamma": 90.16661071777344
} | 1 | Zr23S32 | hard_negative | false | null | 0 | 0.024631 | -1.834789 | true | [
"sulfide",
"metallic"
] | null |
mp-673654 | [
"S",
"As"
] | [
33,
33,
33,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 51 | 2 | [
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[
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[
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0.2634029984474182,
0.847769021987915... | {
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"alpha": 95.2570571899414,
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} | 1 | As8S9 | hard_negative | false | null | 0.0495 | 0.257971 | 0.099293 | false | [
"sulfide"
] | null |
mp-673671 | [
"O",
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92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
8,
8,
8,
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8
] | 16 | 2 | [
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[
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"alpha": 85.56635284423828,
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} | 1 | U11O5 | hard_negative | false | null | 0 | 0.337712 | -1.424744 | true | [
"oxide",
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] | null |
mp-673673 | [
"O",
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60,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
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[
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"alpha": 82.81346893310547,
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} | 1 | NdO3 | hard_negative | false | null | 0 | 0.335965 | -2.033778 | true | [
"oxide",
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] | null |
mp-673683 | [
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] | 31 | 2 | [
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[
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} | 1 | Sn16P15 | hard_negative | false | null | 0 | 0.308828 | 0.304412 | true | [
"metallic"
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mp-673700 | [
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51,
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51
] | 21 | 2 | [
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} | 1 | Nb2Sb | hard_negative | false | null | 0 | 0.32418 | -0.027746 | true | [
"metallic"
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mp-674644 | [
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] | 20 | 2 | [
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} | 1 | Bi2O3 | general_inorganic | false | null | 0.6421 | 0.619885 | -1.021842 | false | [
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mp-674831 | [
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16,
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] | 18 | 2 | [
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[
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"alpha": 85.31397247314453,
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} | 1 | Cu2S | hard_negative | false | null | 0 | 0.110945 | -0.101129 | true | [
"sulfide",
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mp-675211 | [
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] | 28 | 2 | [
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} | 1 | WO3 | general_inorganic | false | null | 2.4793 | 0.130289 | -2.060571 | false | [
"oxide"
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mp-678007 | [
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33
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"alpha": 83.19679260253906,
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} | 1 | Sr3As4 | general_inorganic | false | null | 0.652 | 0.006248 | -1.126214 | false | null | null |
mp-680260 | [
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... | 61 | 2 | [
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... | {
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"alpha": 91.56831359863281,
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} | 1 | Ti45Se16 | hard_negative | false | null | 0 | 0 | -0.779011 | true | [
"metallic"
] | null |
mp-682953 | [
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15
] | 14 | 2 | [
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[
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} | 1 | Sr3P4 | general_inorganic | false | null | 0.9466 | 0.008115 | -1.099778 | false | null | null |
mp-684081 | [
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] | 48 | 2 | [
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[
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} | 1 | AsS | hard_negative | false | null | 0 | 0.282793 | 0.123212 | true | [
"sulfide",
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] | null |
mp-684594 | [
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... | 86 | 2 | [
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[
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"alpha": 89.94066619873047,
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} | 1 | Ce16O27 | hard_negative | false | null | 0 | 0.010641 | -3.889586 | true | [
"oxide",
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] | null |
mp-684617 | [
"O",
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] | 15 | 2 | [
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[
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} | 1 | Bi2O3 | general_inorganic | false | null | 1.0081 | 0.117487 | -1.524241 | false | [
"oxide"
] | null |
mp-684619 | [
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... | 67 | 2 | [
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[
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],
[
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0.20046781003475... | {
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"alpha": 108.96708679199219,
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"gamma": 89.75956726074219
} | 1 | Pr27Se40 | hard_negative | false | null | 0 | 0 | -2.189709 | true | [
"metallic"
] | null |
mp-684627 | [
"O",
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] | 37 | 2 | [
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[
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"alpha": 89.95977020263672,
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} | 1 | Ce13O24 | hard_negative | false | null | 0 | 0.016493 | -3.933345 | true | [
"oxide",
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] | null |
mp-684678 | [
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] | 42 | 2 | [
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[
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]... | {
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"alpha": 73.01119995117188,
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} | 1 | H2O | hard_negative | false | null | 0.0539 | 0.447502 | -0.832501 | false | [
"oxide"
] | null |
mp-684691 | [
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... | 55 | 2 | [
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[
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} | 1 | Tm23Se32 | hard_negative | false | null | 0 | 0.004578 | -2.139218 | true | [
"metallic"
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mp-684726 | [
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} | 1 | La39Se56 | hard_negative | false | null | 0 | 0.015182 | -2.31887 | true | [
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mp-684747 | [
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} | 1 | Bi2O3 | general_inorganic | false | null | 1.684 | 0.037404 | -1.604323 | false | [
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mp-684856 | [
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} | 1 | As24S25 | hard_negative | false | null | 0.0824 | 0.236964 | 0.077697 | false | [
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mp-684860 | [
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} | 1 | Sm39S56 | hard_negative | false | null | 0 | 0.024364 | -2.332588 | true | [
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mp-684876 | [
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} | 1 | Te40Rh31 | hard_negative | false | null | 0 | 0.484536 | 0.055181 | true | [
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mp-684881 | [
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} | 1 | Mn27Sb26 | hard_negative | false | null | 0 | 0.012697 | -0.285899 | true | [
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mp-684898 | [
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} | 1 | Cu18S11 | hard_negative | false | null | 0 | 0.077957 | -0.158734 | true | [
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mp-684943 | [
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} | 1 | Ta22O21 | hard_negative | false | null | 0 | 0.563254 | -1.724861 | true | [
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mp-684958 | [
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} | 1 | TaO10 | hard_negative | false | null | 0 | 0.461465 | -0.60335 | true | [
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mp-684965 | [
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} | 1 | ZrSe | hard_negative | false | null | 0 | 0.412376 | -1.144776 | true | [
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mp-684966 | [
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... | {
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} | 1 | Tb8O13 | hard_negative | false | null | 0 | 0.065857 | -3.726696 | true | [
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mp-684970 | [
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} | 1 | Cu19Se11 | hard_negative | false | null | 0 | 0.113323 | -0.060743 | true | [
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mp-684990 | [
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... | {
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} | 1 | Al2O3 | general_inorganic | false | null | 3.1085 | 0.194843 | -3.231708 | false | [
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mp-685023 | [
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] | 7 | 2 | [
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... | {
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} | 1 | Sr4N3 | hard_negative | false | null | 0 | 0.190832 | -0.479341 | true | [
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mp-685031 | [
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... | 138 | 2 | [
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} | 1 | Tb8Se15 | hard_negative | false | null | 0.0871 | 0.102923 | -1.861921 | false | null | null |
mp-685043 | [
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] | 36 | 2 | [
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} | 1 | BBr | general_inorganic | false | null | 1.2319 | 0.008915 | -0.609423 | false | [
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] | null |
mp-685048 | [
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] | 21 | 2 | [
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... | {
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} | 1 | Ag2Te | hard_negative | false | null | 0 | 0.06293 | -0.03226 | true | [
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] | null |
mp-685070 | [
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] | 59 | 2 | [
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[
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0.878615021705... | {
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} | 1 | Zr19O40 | general_inorganic | false | null | 0.1026 | 0.108497 | -3.575846 | false | [
"oxide"
] | null |
mp-685089 | [
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... | 91 | 2 | [
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[
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"alpha": 89.59566497802734,
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"gamma": 107.38821411132812
} | 1 | K57Se34 | hard_negative | false | null | 0 | 0.057859 | -1.164677 | true | [
"metallic"
] | null |
mp-685090 | [
"O",
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] | 40 | 2 | [
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[
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0.7013959884643555... | {
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"alpha": 88.72911071777344,
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} | 1 | Ga2O3 | hard_negative | false | null | 0.0089 | 0.216996 | -2.052001 | false | [
"oxide"
] | null |
mp-685099 | [
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34
] | 28 | 2 | [
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[
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"alpha": 88.00838470458984,
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} | 1 | IrSe3 | hard_negative | false | null | 0 | 0.063029 | -0.26849 | true | [
"metallic"
] | null |
mp-685107 | [
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34,
34,
34
] | 14 | 2 | [
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[
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[
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0.7951319813728333,
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... | {
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"alpha": 79.32925415039062,
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} | 1 | Cu9Se5 | hard_negative | false | null | 0 | 0.094637 | -0.074907 | true | [
"metallic"
] | null |
mp-685108 | [
"S",
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16
] | 14 | 2 | [
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[
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0.816772997379303,
0.4223920106887... | {
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"alpha": 79.57179260253906,
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} | 1 | Cu9S5 | hard_negative | false | null | 0 | 0.103372 | -0.12385 | true | [
"sulfide",
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] | null |
mp-685153 | [
"O",
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... | 160 | 2 | [
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[
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} | 1 | Fe2O3 | general_inorganic | false | null | 0.9977 | 0.225358 | -1.481734 | false | [
"oxide"
] | null |
mp-685157 | [
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] | 16 | 2 | [
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} | 1 | IF7 | general_inorganic | false | null | 1.4795 | 0.217332 | -1.474794 | false | [
"halide"
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mp-689684 | [
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] | 28 | 2 | [
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[
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"alpha": 89.58349609375,
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} | 1 | P2O5 | general_inorganic | false | null | 1.1173 | 0.743537 | -1.705509 | false | [
"oxide",
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] | null |
mp-694910 | [
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8... | 71 | 2 | [
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[
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} | 1 | Fe35O36 | general_inorganic | false | null | 0.2105 | 0.783359 | -0.714046 | false | [
"oxide"
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mp-695743 | [
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17
] | 12 | 2 | [
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[
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0.1910569965839386,
0.46650001406669617... | {
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"alpha": 86.30319213867188,
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} | 1 | N2Cl | hard_negative | false | null | 0 | 0.323097 | 0.323097 | true | [
"halide",
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] | null |
mp-696588 | [
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] | 16 | 2 | [
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[
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... | {
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"alpha": 108.68824005126953,
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} | 1 | PH3 | hard_negative | false | null | 0 | 0.029299 | 0.016353 | true | [
"metallic"
] | null |
mp-705551 | [
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] | 31 | 2 | [
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[
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} | 1 | Fe15O16 | general_inorganic | false | null | 1.1889 | 0.076339 | -1.441563 | false | [
"oxide"
] | null |
mp-705558 | [
"O",
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] | 48 | 2 | [
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[
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0.6294630169868469,
0.1437699943780899... | {
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} | 1 | Fe7O9 | general_inorganic | false | null | 1.1387 | 0.217731 | -1.404771 | false | [
"oxide"
] | null |
mp-705563 | [
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[
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"alpha": 80.16312408447266,
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} | 1 | Co29O40 | hard_negative | false | null | 0 | 0.09508 | -1.181368 | true | [
"oxide",
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] | null |
mp-705564 | [
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[
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... | {
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} | 1 | Co23O32 | hard_negative | false | null | 0 | 0 | -1.272912 | true | [
"oxide",
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] | null |
mp-705588 | [
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] | 34 | 2 | [
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[
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0.6636450290679932... | {
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} | 1 | Fe8O9 | general_inorganic | false | null | 1.2314 | 0.048551 | -1.499313 | false | [
"oxide"
] | null |
mp-706875 | [
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} | 1 | Fe21O23 | general_inorganic | false | null | 1.3538 | 0.052306 | -1.48048 | false | [
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mp-714932 | [
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} | 1 | V5O9 | general_inorganic | false | null | 0.7785 | 0.039442 | -2.48734 | false | [
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mp-715553 | [
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} | 1 | VO2 | hard_negative | false | null | 0 | 0.113697 | -2.408771 | true | [
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mp-715598 | [
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} | 1 | V7O13 | general_inorganic | false | null | 0.5731 | 0.048525 | -2.476963 | false | [
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mp-716723 | [
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} | 1 | V9O17 | general_inorganic | false | null | 0.5839 | 0.054376 | -2.470415 | false | [
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mp-722960 | [
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} | 1 | Cd7P10 | general_inorganic | false | null | 1.4514 | 0.043489 | -0.12073 | false | null | null |
mp-723352 | [
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[
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} | 1 | Li2S | electrolyte_relevant | true | 22 | 1.9207 | 0.08199 | -1.421463 | false | [
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mp-723973 | [
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34
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} | 1 | Sc2Se3 | hard_negative | false | null | 0 | 5.744781 | 3.78156 | true | [
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mp-726118 | [
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} | 1 | NF2 | hard_negative | false | null | 0 | 0 | -0.332312 | true | [
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mp-733790 | [
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} | 1 | SiO2 | general_inorganic | false | null | 5.5868 | 0.006573 | -3.266258 | false | [
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mp-752826 | [
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} | 1 | Al2O3 | general_inorganic | false | null | 4.1714 | 0.093756 | -3.332794 | false | [
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mp-753921 | [
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} | 1 | Sb11S18 | hard_negative | false | null | 0 | 0.059953 | -0.212432 | true | [
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mp-758800 | [
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} | 1 | B84O11 | general_inorganic | false | null | 2.578 | 0.019661 | -0.633034 | false | [
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mp-759754 | [
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} | 1 | Ti11O14 | hard_negative | false | null | 0 | 0.047013 | -3.098234 | true | [
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mp-759920 | [
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[
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} | 1 | Ti5O8 | hard_negative | false | null | 0 | 0.013142 | -3.338725 | true | [
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mp-760075 | [
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... | {
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} | 1 | Ti19O30 | hard_negative | false | null | 0 | 0.01132 | -3.330664 | true | [
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mp-760747 | [
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} | 1 | Ti11O18 | hard_negative | false | null | 0 | 0.019436 | -3.34913 | true | [
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mp-766354 | [
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0.3365324139595032
],
[
0.8331815600395203,
0.5088320970535278,
0.3501484990119934
... | {
"a": 8.860071182250977,
"b": 8.959946632385254,
"c": 14.50501537322998,
"alpha": 90.64338684082031,
"beta": 90.09300994873047,
"gamma": 109.71983337402344
} | 1 | Bi25O38 | general_inorganic | false | null | 0.4405 | 0.041751 | -1.593645 | false | [
"oxide"
] | null |
mp-767208 | [
"S",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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51,
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16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 44 | 2 | [
[
0.6191819906234741,
0.33642399311065674,
0.922353982925415
],
[
0.12129700183868408,
0.5973550081253052,
0.6119210124015808
],
[
0.8793789744377136,
0.008646000176668167,
0.8014349937438965
],
[
0.5442879796028137,
0.054044999182224274,
0.391193985939025... | {
"a": 8.776095390319824,
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"c": 15.386680603027344,
"alpha": 103.69268798828125,
"beta": 95.38762664794922,
"gamma": 96.58438873291016
} | 1 | Sb17S27 | hard_negative | false | null | 0 | 0.05152 | -0.225931 | true | [
"sulfide",
"metallic"
] | null |
mp-770023 | [
"Ag",
"Hg"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
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47,
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80,
80,
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80,
80,
80,
80,
80,
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80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 50 | 2 | [
[
0.004004999995231628,
0.6686969995498657,
0.9998260140419006
],
[
0.813385009765625,
0.18148399889469147,
0.8258939981460571
],
[
0.64581698179245,
0.6409580111503601,
0.002216000109910965
],
[
0.35719001293182373,
0.358161985874176,
0.9994210004806519
... | {
"a": 8.932206153869629,
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"c": 14.604127883911133,
"alpha": 90.35920715332031,
"beta": 90.55386352539062,
"gamma": 109.7976303100586
} | 1 | Ag2Hg3 | hard_negative | false | null | 0 | 0.082319 | 0.082319 | true | [
"metallic"
] | null |
mp-776135 | [
"O",
"Fe"
] | [
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26,
26,
26,
26,
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8,
8,
8,
8,
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8
] | 55 | 2 | [
[
0.5074869990348816,
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0.5032129883766174
],
[
0.8709560036659241,
0.12522399425506592,
0.3693470060825348
],
[
0.12159600108861923,
0.1238510012626648,
0.6244570016860962
],
[
0.3830380141735077,
0.12885400652885437,
0.882439970970153... | {
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"c": 8.4613037109375,
"alpha": 90.40275573730469,
"beta": 90.06717681884766,
"gamma": 90.17141723632812
} | 1 | Fe23O32 | general_inorganic | false | null | 0.67 | 0.107066 | -1.559012 | false | [
"oxide"
] | null |
mp-776583 | [
"O",
"V"
] | [
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23,
23,
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23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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8,
8,
8,
8,
8,
8,
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8,
8,
... | 62 | 2 | [
[
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],
[
0.5184929966926575,
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],
[
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],
[
0.24296599626541138,
0.22457200288772583,
0.99056500196456... | {
"a": 5.611395835876465,
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"c": 13.97734260559082,
"alpha": 90.23493194580078,
"beta": 90.1992416381836,
"gamma": 90.37298583984375
} | 1 | V9O22 | general_inorganic | false | null | 0.9397 | 0.094035 | -2.217579 | false | [
"oxide"
] | null |
mp-776606 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.999625027179718,
0.8228170275688171,
0.07631000131368637
],
[
0.002114000031724572,
0.2604919970035553,
0.17905199527740479
],
[
0.996658980846405,
0.6836220026016235,
0.5720279812812805
],
[
0.002899999963119626,
0.23701100051403046,
0.679902017116546... | {
"a": 5.142574787139893,
"b": 5.38325834274292,
"c": 14.901582717895508,
"alpha": 89.60903930664062,
"beta": 89.98587799072266,
"gamma": 89.8342056274414
} | 1 | Fe2O3 | hard_negative | false | null | 0 | 0.123022 | -1.58407 | true | [
"oxide",
"metallic"
] | null |
mp-777129 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54 | 2 | [
[
0.7516760230064392,
0.08403400331735611,
0.9168800115585327
],
[
0.5679299831390381,
0.08620499819517136,
0.5885149836540222
],
[
0.6739050149917603,
0.5025569796562195,
0.8358500003814697
],
[
0.1581369936466217,
0.00815299991518259,
0.31988298892974854... | {
"a": 9.904337882995605,
"b": 11.714807510375977,
"c": 11.738653182983398,
"alpha": 94.19409942626953,
"beta": 114.91301727294922,
"gamma": 114.98046112060547
} | 1 | TiO2 | general_inorganic | false | null | 3.3487 | 0.053828 | -3.454227 | false | [
"oxide"
] | null |
mp-780521 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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,... | 67 | 2 | [
[
0.23666900396347046,
0.7489749789237976,
0.9421799778938293
],
[
0.23391099274158478,
0.027365999296307564,
0.6557120084762573
],
[
0.23367300629615784,
0.47173699736595154,
0.653656005859375
],
[
0.22770600020885468,
0.7555649876594543,
0.29457798600196... | {
"a": 5.00864315032959,
"b": 10.279224395751953,
"c": 17.343704223632812,
"alpha": 89.71453857421875,
"beta": 89.27305603027344,
"gamma": 89.92576599121094
} | 1 | Cr19O48 | general_inorganic | false | null | 0.3451 | 0.08521 | -1.681366 | false | [
"oxide"
] | null |
mp-826025 | [
"O",
"W"
] | [
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 2 | [
[
0.5044170022010803,
0.015614000149071217,
0.49975401163101196
],
[
0.0004729999927803874,
0.5122529864311218,
0.49214398860931396
],
[
0.9629960060119629,
0.9485080242156982,
0.9936710000038147
],
[
0.7187690138816833,
0.7168890237808228,
0.4227139949798... | {
"a": 5.381010055541992,
"b": 5.400015830993652,
"c": 7.461808204650879,
"alpha": 110.81290435791016,
"beta": 110.9842758178711,
"gamma": 88.36824798583984
} | 1 | W3O10 | hard_negative | false | null | 0 | 0.254314 | -1.768019 | true | [
"oxide",
"metallic"
] | null |
mp-863766 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 67 | 2 | [
[
0.007942000404000282,
0.013929000124335289,
0.0008340000058524311
],
[
0.2220889925956726,
0.301580011844635,
0.13266399502754211
],
[
0.19815999269485474,
0.3874630033969879,
0.0014090000186115503
],
[
0.8571239709854126,
0.42810800671577454,
0.28182101... | {
"a": 3.0995209217071533,
"b": 13.411479949951172,
"c": 18.4973201751709,
"alpha": 105.1724853515625,
"beta": 94.599365234375,
"gamma": 96.60591888427734
} | 1 | Fe32O35 | general_inorganic | false | null | 0.5079 | 0.056814 | -1.475207 | false | [
"oxide"
] | null |
mp-974002 | [
"O",
"F"
] | [
8,
8,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.006678000092506409,
0.3517470061779022,
0.32099100947380066
],
[
0.9404979944229126,
0.5729870200157166,
0.7442950010299683
],
[
0.6260920166969299,
0.20464900135993958,
0.16750900447368622
],
[
0.7954580187797546,
0.23300200700759888,
0.55149000883102... | {
"a": 2.933806896209717,
"b": 6.307908058166504,
"c": 6.354042053222656,
"alpha": 60.82158279418945,
"beta": 89.06033325195312,
"gamma": 89.17794799804688
} | 1 | OF3 | hard_negative | false | null | 0 | 0.214743 | -0.157299 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1018888 | [
"Cl",
"Pd"
] | [
46,
46,
17,
17,
17,
17
] | 6 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5570499897003174,
0.5,
0.6327750086784363
],
[
0.4429500102996826,
0.5,
0.3672249913215637
],
[
0.8663420081138611,
0,
0.12138800323009491
],
[
0.1336580067873001,
0,
0.8786119818687439
... | {
"a": 4.370319843292236,
"b": 3.420217990875244,
"c": 11.875227928161621,
"alpha": 90,
"beta": 93.16204071044922,
"gamma": 90
} | 10 | PdCl2 | general_inorganic | false | null | 1.0968 | 0.030115 | -0.556553 | false | [
"halide"
] | null |
mp-1041270 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 2 | [
[
0.5279229879379272,
0.5,
0.8380619883537292
],
[
0.8397729992866516,
0.5,
0.989421010017395
],
[
0.3350200057029724,
0.5,
0.473268985748291
],
[
0.03622499853372574,
0.5,
0.34286099672317505
],
[
0.9637749791145325,
0.5,
0.657139003276825... | {
"a": 9.90848445892334,
"b": 3.8877859115600586,
"c": 10.039666175842285,
"alpha": 90,
"beta": 90.34654998779297,
"gamma": 90
} | 10 | Sb4O9 | hard_negative | false | null | 0 | 0.225813 | -1.564209 | true | [
"oxide",
"metallic"
] | null |
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