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-684674 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 39 | 2 | [
[
0.2533920109272003,
0.24820999801158905,
0.0018860000418499112
],
[
0.747780978679657,
0.7473800182342529,
0.6638709902763367
],
[
0.7466080188751221,
0.7517899870872498,
0.9981139898300171
],
[
0.25221899151802063,
0.25262001156806946,
0.336129009723663... | {
"a": 8.870416641235352,
"b": 8.87207317352295,
"c": 10.347506523132324,
"alpha": 112.88309478759766,
"beta": 112.85540771484375,
"gamma": 84.59603118896484
} | 2 | Cr5S8 | hard_negative | false | null | 0 | 0.009286 | -0.969434 | true | [
"sulfide",
"metallic"
] | null |
mp-684692 | [
"N",
"I"
] | [
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
0.6288759708404541,
0.008635999634861946,
0.7710490226745605
],
[
0.12636800110340118,
0.9885630011558533,
0.7347850203514099
],
[
0.3711239993572235,
0.9913640022277832,
0.22895100712776184
],
[
0.87363201379776,
0.011436999775469303,
0.2652150094509125... | {
"a": 5.948190212249756,
"b": 6.049675464630127,
"c": 7.012150764465332,
"alpha": 89.53319549560547,
"beta": 89.83748626708984,
"gamma": 89.59699249267578
} | 2 | IN3 | hard_negative | false | null | 0 | 0.910393 | 0.664479 | true | [
"halide",
"metallic"
] | null |
mp-684710 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.04636299982666969,
0.4544079899787903,
0.15008899569511414
],
[
0.9538300037384033,
0.052046000957489014,
0.8498889803886414
],
[
0.04616999998688698,
0.947953999042511,
0.15011100471019745
],
[
0.1514890044927597,
0.3493559956550598,
0.453498005867004... | {
"a": 6.725083827972412,
"b": 7.768951416015625,
"c": 8.703386306762695,
"alpha": 77.1416015625,
"beta": 75.02882385253906,
"gamma": 73.2991943359375
} | 2 | Cu9S5 | hard_negative | false | null | 0 | 0.04967 | -0.177553 | true | [
"sulfide",
"metallic"
] | null |
mp-684731 | [
"S",
"Ti"
] | [
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
] | 37 | 2 | [
[
0.48996502161026,
0.5050309896469116,
0.6668195128440857
],
[
0.995162844657898,
0.9983687400817871,
0.6601178050041199
],
[
0.7467370629310608,
0.24915161728858948,
0.8317988514900208
],
[
0,
0.5,
0
],
[
0.24632850289344788,
0.75954979658126... | {
"a": 8.998184204101562,
"b": 9.010324478149414,
"c": 10.27190113067627,
"alpha": 112.36207580566406,
"beta": 112.4231948852539,
"gamma": 82.47642517089844
} | 2 | Ti13S24 | hard_negative | false | null | 0 | 0.00158 | -1.639208 | true | [
"sulfide",
"metallic"
] | null |
mp-684733 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0.12616600096225739,
0.18323500454425812,
0.9450520277023315
],
[
0.3350740075111389,
0.09006699919700623,
0.7398120164871216
],
[
0.9753170013427734,
0.2798289954662323,
0.7029500007629395
],
[
0.1... | {
"a": 6.705411911010742,
"b": 6.803821086883545,
"c": 10.426044464111328,
"alpha": 94.78692626953125,
"beta": 105.58172607421875,
"gamma": 109.18299102783203
} | 2 | Ti10O11 | hard_negative | false | null | 0 | 0.146003 | -2.856116 | true | [
"oxide",
"metallic"
] | null |
mp-684799 | [
"K",
"As"
] | [
19,
19,
19,
19,
19,
33,
33,
33,
33
] | 9 | 2 | [
[
0.26263102889060974,
0.8020570874214172,
0.9736194014549255
],
[
0.17341911792755127,
0.5061983466148376,
0.28990933299064636
],
[
0.5,
0,
0.5
],
[
0.8265808820724487,
0.49380162358283997,
0.7100906372070312
],
[
0.7373689413070679,
0.1979429... | {
"a": 6.242210388183594,
"b": 6.4901814460754395,
"c": 8.016039848327637,
"alpha": 108.12484741210938,
"beta": 92.00375366210938,
"gamma": 89.8539810180664
} | 2 | K5As4 | hard_negative | false | null | 0 | 0.056437 | -0.364172 | true | [
"metallic"
] | null |
mp-684800 | [
"Se",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 116 | 2 | [
[
0.9988715648651123,
0.00459714001044631,
0.9001054167747498
],
[
0,
0,
0
],
[
0.0011284200008958578,
0.9954028725624084,
0.09989459067583084
],
[
0.9974840879440308,
0.0005018700030632317,
0.29994338750839233
],
[
0.9999092817306519,
0.000154... | {
"a": 6.086607933044434,
"b": 6.088181018829346,
"c": 61.00010299682617,
"alpha": 90.00961303710938,
"beta": 90.37312316894531,
"gamma": 90.0344009399414
} | 2 | Rh9Se20 | hard_negative | false | null | 0 | 0.027224 | -0.465799 | true | [
"metallic"
] | null |
mp-684822 | [
"Co",
"Te"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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
] | 53 | 2 | [
[
0.9110230207443237,
0.23413200676441193,
0.1451369971036911
],
[
0.1456190049648285,
0.9432209730148315,
0.08797600120306015
],
[
0.380513995885849,
0.6491289734840393,
0.029656000435352325
],
[
0.6194859743118286,
0.3508709967136383,
0.9703440070152283
... | {
"a": 8.521360397338867,
"b": 9.381791114807129,
"c": 14.825898170471191,
"alpha": 89.989013671875,
"beta": 93.52720642089844,
"gamma": 99.97765350341797
} | 2 | Co19Te34 | hard_negative | false | null | 0 | 0.004905 | -0.172998 | true | [
"metallic"
] | null |
mp-684829 | [
"Co",
"Se"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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,
... | 59 | 2 | [
[
0.48032501339912415,
0.36765700578689575,
0.12043000012636185
],
[
0.9793329834938049,
0.6174910068511963,
0.8701180219650269
],
[
0.5008460283279419,
0.24575400352478027,
0.7545449733734131
],
[
0.7499480247497559,
0.8750259876251221,
0.6244360208511353... | {
"a": 10.339868545532227,
"b": 10.734206199645996,
"c": 10.770498275756836,
"alpha": 83.50152587890625,
"beta": 118.61309814453125,
"gamma": 118.09599304199219
} | 2 | Co27Se32 | hard_negative | false | null | 0 | 0.054721 | -0.277304 | true | [
"metallic"
] | null |
mp-684869 | [
"Rh",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 27 | 2 | [
[
0.19742800295352936,
0.07527299970388412,
0.9266430139541626
],
[
0.051350001245737076,
0.6974830031394958,
0.03391699865460396
],
[
0.3611859977245331,
0.5483090281486511,
0.6293320059776306
],
[
0.04263100028038025,
0.7354400157928467,
0.70922201871871... | {
"a": 7.383114814758301,
"b": 9.394235610961914,
"c": 10.257851600646973,
"alpha": 96.3462905883789,
"beta": 94.8170394897461,
"gamma": 112.05667877197266
} | 2 | Te16Rh11 | hard_negative | false | null | 0 | 0.46128 | 0.022388 | true | [
"metallic"
] | null |
mp-684959 | [
"Se",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0.6948490142822266,
0.6372439861297607,
0.7411159873008728
],
[
0.30515098571777344,
0.36275601387023926,
0.2588840126991272
],
[
0.4853059947490692,
0.2383909970521927,
0.7208849787712097
],
[
0.1039389967918396,
0.9605500102043152,
0.274726003408432
... | {
"a": 9.105113983154297,
"b": 9.258278846740723,
"c": 9.349437713623047,
"alpha": 112.78937530517578,
"beta": 101.0210189819336,
"gamma": 90.42874145507812
} | 2 | Sm5Se9 | hard_negative | false | null | 0 | 0.038008 | -1.955345 | true | [
"metallic"
] | null |
mp-684963 | [
"Fe",
"Se"
] | [
26,
26,
26,
34,
34,
34,
34
] | 7 | 2 | [
[
0.32083600759506226,
0.26870599389076233,
0.3623889982700348
],
[
0,
0.5,
0.5
],
[
0.6791639924049377,
0.7312939763069153,
0.6376109719276428
],
[
0.6662089824676514,
0.025906000286340714,
0.30580899119377136
],
[
0.11868099868297577,
0.33124... | {
"a": 4.550571918487549,
"b": 5.251858234405518,
"c": 5.583676815032959,
"alpha": 88.08438110351562,
"beta": 113.59847259521484,
"gamma": 114.65950775146484
} | 2 | Fe3Se4 | hard_negative | false | null | 0 | 0.506863 | -0.070398 | true | [
"metallic"
] | null |
mp-684997 | [
"Ni",
"Te"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
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,
... | 65 | 2 | [
[
0.5727589726448059,
0.0026469998992979527,
0.7151269912719727
],
[
0.23585599660873413,
0.666845977306366,
0.7151619791984558
],
[
0,
0,
0
],
[
0.9548720121383667,
0.664788007736206,
0.8564789891242981
],
[
0.7105950117111206,
0.0024000001139... | {
"a": 8.573593139648438,
"b": 8.599671363830566,
"c": 20.015756607055664,
"alpha": 93.15400695800781,
"beta": 94.8355712890625,
"gamma": 93.8335952758789
} | 2 | Ni23Te42 | hard_negative | false | null | 0 | 0.003854 | -0.217186 | true | [
"metallic"
] | null |
mp-685069 | [
"Sc",
"Te"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0,
0,
0
],
[
0.6705652475357056,
0.3353514075279236,
0.9999419450759888
],
[
0.32943475246429443,
0.6646485924720764,
0.00005805999899166636
],
[
0.0825190395116806,
0.7494936585426331,
0.24641704559326172
],
[
0.16977451741695404,
0.83615320... | {
"a": 7.188966274261475,
"b": 7.189854145050049,
"c": 13.847942352294922,
"alpha": 94.93154907226562,
"beta": 94.98729705810547,
"gamma": 119.98844909667969
} | 2 | Sc2Te3 | hard_negative | false | null | 0.0033 | 0 | -1.480491 | false | null | null |
mp-685088 | [
"Sc",
"I"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 74 | 2 | [
[
0.23749800026416779,
0.19824300706386566,
0.9608319997787476
],
[
0.48567700386047363,
0.40616199374198914,
0.9208260178565979
],
[
0.19866900146007538,
0.00042600001324899495,
0.8017799854278564
],
[
0.7174389958381653,
0.5956479907035828,
0.88072997331... | {
"a": 13.045934677124023,
"b": 13.054815292358398,
"c": 15.909671783447266,
"alpha": 77.53626251220703,
"beta": 88.3547592163086,
"gamma": 88.61544036865234
} | 2 | Sc12I25 | hard_negative | false | null | 0 | 0 | -1.396164 | true | [
"halide",
"metallic"
] | null |
mp-685124 | [
"Ni",
"Se"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 39 | 2 | [
[
0,
0.5,
0
],
[
0.40545201301574707,
0.08662600070238113,
0.20577499270439148
],
[
0.5,
0.5,
0
],
[
0.7913720011711121,
0.7040179967880249,
0.3987320065498352
],
[
0.9029070138931274,
0.6050429940223694,
0.19761599600315094
],
[
0.... | {
"a": 7.415927886962891,
"b": 9.030972480773926,
"c": 10.988590240478516,
"alpha": 66.39096069335938,
"beta": 80.56396484375,
"gamma": 66.08169555664062
} | 2 | Ni19Se20 | hard_negative | false | null | 0 | 0.04252 | -0.292032 | true | [
"metallic"
] | null |
mp-685129 | [
"Co",
"Se"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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27,
27,
27,
27,
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27,
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34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 74 | 2 | [
[
0.9035230278968811,
0.3040330111980438,
0.19474700093269348
],
[
0.9021180272102356,
0.3031960129737854,
0.7058089971542358
],
[
0.05508299916982651,
0.1127609983086586,
0.3889180123806
],
[
0.2999970018863678,
0.10105700045824051,
0.4004040062427521
]... | {
"a": 10.352740287780762,
"b": 10.740796089172363,
"c": 12.372967720031738,
"alpha": 107.19923400878906,
"beta": 89.28166198730469,
"gamma": 118.54579162597656
} | 2 | Co17Se20 | hard_negative | false | null | 0 | 0.056337 | -0.274566 | true | [
"metallic"
] | null |
mp-685149 | [
"K",
"Sb"
] | [
19,
19,
19,
19,
19,
51,
51,
51,
51
] | 9 | 2 | [
[
0.7465528249740601,
0.2944583594799042,
0.9773472547531128
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[
0.707794725894928,
0.9766537547111511,
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0.5
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[
0.292205274105072,
0.023346269503235817,
0.6432436108589172
],
[
0.25344714522361755,
0.705541670... | {
"a": 6.510317325592041,
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"c": 8.32765007019043,
"alpha": 91.57185363769531,
"beta": 90.03372955322266,
"gamma": 96.03394317626953
} | 2 | K5Sb4 | hard_negative | false | null | 0 | 0.055634 | -0.520296 | true | [
"metallic"
] | null |
mp-705417 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | [
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[
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[
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[
0.8364239931106567,
0.3236599862575531,
0.6773759722709656
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[
0.16357600688934326,
0.676339983... | {
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"alpha": 71.81697082519531,
"beta": 63.59809494018555,
"gamma": 76.2806167602539
} | 2 | Fe11O12 | general_inorganic | false | null | 1.4282 | 0.048824 | -1.481733 | false | [
"oxide"
] | null |
mp-705424 | [
"O",
"Fe"
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26,
26,
26,
26,
26,
26,
26,
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8,
8,
8,
8,
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8,
8,
8,
8
] | 35 | 2 | [
[
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[
0.842848002910614,
0.2714439928531647,
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[
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[
0.675262987613678,
0.5625659823417664,
0.8937389850616455
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"a": 6.83429479598999,
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"alpha": 110.93372344970703,
"beta": 94.52320861816406,
"gamma": 114.24201965332031
} | 2 | Fe17O18 | general_inorganic | false | null | 1.5383 | 0.039688 | -1.474056 | false | [
"oxide"
] | null |
mp-705553 | [
"O",
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26,
26,
26,
26,
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8,
8,
8,
8,
8,
8,
8,
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8
] | 48 | 2 | [
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[
0.47986099123954773,
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[
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[
0.2295760065317154,
0.10264699906110764,
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... | {
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"alpha": 87.11632537841797,
"beta": 106.31714630126953,
"gamma": 107.22456359863281
} | 2 | Fe23O25 | general_inorganic | false | null | 1.2771 | 0.049515 | -1.478999 | false | [
"oxide"
] | null |
mp-705555 | [
"O",
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8,
8,
8,
8,
8,
8,
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8
] | 42 | 2 | [
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[
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[
0.94... | {
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"alpha": 96.90542602539062,
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} | 2 | Fe10O11 | general_inorganic | false | null | 1.4715 | 0.044269 | -1.490958 | false | [
"oxide"
] | null |
mp-705753 | [
"O",
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26,
26,
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... | 77 | 2 | [
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[
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[
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... | {
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"alpha": 100.9131088256836,
"beta": 113.90437316894531,
"gamma": 113.7694091796875
} | 2 | Fe38O39 | general_inorganic | false | null | 1.3911 | 0.070897 | -1.42527 | false | [
"oxide"
] | null |
mp-715333 | [
"O",
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8,
8,
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8,
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] | 30 | 2 | [
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[
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[
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... | {
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"alpha": 73.78770446777344,
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"gamma": 60.65669631958008
} | 2 | Fe7O8 | general_inorganic | false | null | 1.0723 | 0.062857 | -1.493853 | false | [
"oxide"
] | null |
mp-727322 | [
"S",
"Sn"
] | [
50,
50,
16,
16
] | 4 | 2 | [
[
0.7422902584075928,
0.6962398290634155,
0.36562180519104004
],
[
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],
[
0.24691160023212433,
0.21235430240631104,
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]... | {
"a": 4.08662748336792,
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"c": 10.956245422363281,
"alpha": 98.06629943847656,
"beta": 90.65620422363281,
"gamma": 89.9910888671875
} | 2 | SnS | general_inorganic | false | null | 1.4274 | 0.085174 | -0.386907 | false | [
"sulfide"
] | null |
mp-729279 | [
"O",
"U"
] | [
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 2 | [
[
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0
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[
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0.4398910105228424,
0.732217013835907
],
[
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[
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],
[
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"alpha": 74.67565155029297,
"beta": 70.9446792602539,
"gamma": 73.0791015625
} | 2 | U3O10 | hard_negative | false | null | 0 | 0.178343 | -3.155976 | true | [
"oxide",
"metallic"
] | null |
mp-729713 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
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0.5625870227813721
],
[
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[
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],
[
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... | {
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"alpha": 77.36592102050781,
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"gamma": 75.91354370117188
} | 2 | V2O5 | general_inorganic | false | null | 2.4605 | 0.039592 | -2.24943 | false | [
"oxide"
] | null |
mp-748 | [
"O",
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] | [
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22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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],
[
0.2719062268733978,
0.6743777394294739,
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],
[
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],
[
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0.5819951891899109
... | {
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"c": 8.486505508422852,
"alpha": 69.66846466064453,
"beta": 75.37801361083984,
"gamma": 71.45366668701172
} | 2 | Ti5O9 | hard_negative | false | null | 0 | 0.01078 | -3.42532 | true | [
"oxide",
"metallic"
] | null |
mp-753434 | [
"F",
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] | [
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25,
25,
25,
25,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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9
] | 26 | 2 | [
[
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],
[
0.8099920153617859,
0.9782270193099976,
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],
[
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],
[
0.1900079995393753,
0.021772999316453934,
0.37750598788261414... | {
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"alpha": 110.9486083984375,
"beta": 108.63175201416016,
"gamma": 92.0375747680664
} | 2 | Mn3F10 | hard_negative | false | null | 0.0374 | 0.075236 | -2.547942 | false | [
"halide"
] | null |
mp-753607 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 25 | 2 | [
[
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[
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],
[
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],
[
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0.87813401222229
],
[
0.6116260290145874,
0.72439497709274... | {
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"alpha": 93.21435546875,
"beta": 93.85890197753906,
"gamma": 115.91105651855469
} | 2 | Mn7F18 | hard_negative | false | null | 0 | 0.04133 | -2.79627 | true | [
"halide",
"metallic"
] | null |
mp-756693 | [
"O",
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] | [
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26,
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26,
26,
26,
26,
26,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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],
[
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],
[
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],
[
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... | {
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"c": 9.067192077636719,
"alpha": 72.64091491699219,
"beta": 74.05742645263672,
"gamma": 83.68671417236328
} | 2 | Fe13O15 | hard_negative | false | null | 0 | 0.076544 | -1.485537 | true | [
"oxide",
"metallic"
] | null |
mp-757058 | [
"F",
"Mn"
] | [
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25,
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25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 2 | [
[
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],
[
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],
[
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],
[
0.7186112999916077,
0.9589723944664001,
0.82651835680007... | {
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"alpha": 72.52054595947266,
"beta": 76.27920532226562,
"gamma": 84.09629821777344
} | 2 | Mn2F7 | general_inorganic | false | null | 1.8052 | 0.064711 | -2.49551 | false | [
"halide"
] | null |
mp-759037 | [
"O",
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] | [
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26,
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26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
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8,
8
] | 19 | 2 | [
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],
[
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],
[
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],
[
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0.388920992... | {
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"alpha": 103.28055572509766,
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"gamma": 107.37747955322266
} | 2 | Fe9O10 | general_inorganic | false | null | 1.6184 | 0.038785 | -1.502096 | false | [
"oxide"
] | null |
mp-759504 | [
"O",
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] | 21 | 2 | [
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],
[
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],
[
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],
[
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],... | {
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"c": 6.879703044891357,
"alpha": 107.40716552734375,
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"gamma": 104.79498291015625
} | 2 | Fe10O11 | general_inorganic | false | null | 1.3086 | 0.055957 | -1.47927 | false | [
"oxide"
] | null |
mp-760168 | [
"F",
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] | [
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23,
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9
] | 38 | 2 | [
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],
[
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[
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],
[
0.4201110005378723,
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]... | {
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"alpha": 72.19743347167969,
"beta": 75.68331146240234,
"gamma": 61.91100311279297
} | 2 | V6F13 | hard_negative | false | null | 0.0748 | 0.076605 | -2.986752 | false | [
"halide"
] | null |
mp-763787 | [
"O",
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] | [
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26,
26,
26,
26,
26,
8,
8,
8,
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8,
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] | 17 | 2 | [
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],
[
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[
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[
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... | {
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"alpha": 82.15087127685547,
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} | 2 | Fe8O9 | general_inorganic | false | null | 1.4134 | 0.061251 | -1.486614 | false | [
"oxide"
] | null |
mp-766361 | [
"O",
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41,
41,
41,
41,
41,
41,
41,
41,
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8,
8,
8,
8,
8,
8,
8,
8,
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8... | 70 | 2 | [
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[
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"alpha": 87.98338317871094,
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} | 2 | Nb2O5 | general_inorganic | false | null | 2.2152 | 0.011877 | -3.022329 | false | [
"oxide"
] | null |
mp-766450 | [
"O",
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28,
28,
28,
28,
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28,
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28,
28,
28,
28,
8,
8,
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8,
8,
8,
8,
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8
] | 26 | 2 | [
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[
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[
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[
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"alpha": 89.87397003173828,
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"gamma": 106.84162902832031
} | 2 | Ni6O7 | hard_negative | false | null | 0 | 0.056917 | -1.068911 | true | [
"oxide",
"metallic"
] | null |
mp-766681 | [
"O",
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27,
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] | 43 | 2 | [
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... | {
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"alpha": 104.90696716308594,
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} | 2 | Co15O28 | general_inorganic | false | null | 0.4962 | 0.02397 | -1.085095 | false | [
"oxide"
] | null |
mp-767469 | [
"S",
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28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
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16
] | 19 | 2 | [
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[
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... | {
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"alpha": 100.3014907836914,
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} | 2 | Ni9S10 | hard_negative | false | null | 0 | 0.089023 | -0.54823 | true | [
"sulfide",
"metallic"
] | null |
mp-778663 | [
"O",
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] | 44 | 2 | [
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[
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0.3064599931240082... | {
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"alpha": 97.04692840576172,
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} | 2 | Ti4O7 | hard_negative | false | null | 0 | 0.09386 | -3.322616 | true | [
"oxide",
"metallic"
] | null |
mp-796077 | [
"O",
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25,
8,
8
] | 3 | 2 | [
[
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0,
0
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[
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[
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] | {
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"alpha": 89.29944610595703,
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"gamma": 120.00482177734375
} | 2 | MnO2 | hard_negative | false | null | 0 | 1.491007 | -0.331521 | true | [
"oxide",
"metallic"
] | null |
mp-796380 | [
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] | 40 | 2 | [
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[
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[
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... | {
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"alpha": 109.35814666748047,
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"gamma": 109.45037078857422
} | 2 | V2O3 | hard_negative | false | null | 0 | 2.91387 | 0.379323 | true | [
"oxide",
"metallic"
] | null |
mp-849060 | [
"S",
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] | [
23,
16,
16
] | 3 | 2 | [
[
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0.5
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[
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] | {
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"alpha": 88.1023941040039,
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"gamma": 119.999755859375
} | 2 | VS2 | hard_negative | false | null | 0 | 0.033767 | -1.167219 | true | [
"sulfide",
"metallic"
] | null |
mp-849511 | [
"O",
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23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 15 | 2 | [
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[
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[
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0.289615... | {
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"alpha": 109.99243927001953,
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"gamma": 117.29216766357422
} | 2 | VO2 | general_inorganic | false | null | 0.5491 | 0.063631 | -2.458838 | false | [
"oxide"
] | null |
mp-8825 | [
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8,... | 68 | 2 | [
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[
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[
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... | {
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"alpha": 89.09660339355469,
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} | 2 | Pr6O11 | hard_negative | false | null | 0 | 0.06413 | -3.226402 | true | [
"oxide",
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] | null |
mp-8886 | [
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33,
33,
33,
33,
33,
33,
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33
] | 20 | 2 | [
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[
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... | {
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"alpha": 101.69859313964844,
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} | 2 | Tc2As3 | hard_negative | false | null | 0 | 0 | -0.324703 | true | [
"metallic"
] | null |
mp-9122 | [
"P",
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] | [
20,
20,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
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[
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0.19930213689804077,
0.904554665088653... | {
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"alpha": 69.69359588623047,
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"gamma": 75.02799987792969
} | 2 | CaP3 | hard_negative | false | null | 0.0049 | 0 | -0.730911 | false | null | null |
mp-971657 | [
"N",
"Au"
] | [
79,
79,
79,
79,
79,
79,
7,
7
] | 8 | 2 | [
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[
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0.5585299730300903,
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... | {
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"alpha": 76.2000961303711,
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"gamma": 83.42570495605469
} | 2 | Au3N | hard_negative | false | null | 0 | 0.692981 | 0.692981 | true | [
"metallic"
] | null |
mp-9895 | [
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15
] | 20 | 2 | [
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[
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"alpha": 95.63105773925781,
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} | 2 | Tc2P3 | hard_negative | false | null | 0 | 0 | -0.59162 | true | [
"metallic"
] | null |
mp-991772 | [
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8,
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] | 19 | 2 | [
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[
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"alpha": 120,
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} | 2 | Pr7O12 | hard_negative | false | null | 0 | 0.850145 | -2.584709 | true | [
"oxide",
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] | null |
mp-1080291 | [
"Se",
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34
] | 24 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 20 | CeSe2 | general_inorganic | false | null | 0.9638 | 0.531292 | -1.407836 | false | null | null |
mp-1096910 | [
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] | 24 | 2 | [
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],
[
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... | {
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"alpha": 90,
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"gamma": 90
} | 20 | CrN2 | hard_negative | false | null | 0 | 0.396753 | -0.102704 | true | [
"metallic"
] | null |
mp-1191192 | [
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] | 44 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 20 | Sm4Ge7 | hard_negative | false | null | 0 | 0.002649 | -0.718543 | true | [
"metallic"
] | null |
mp-1211472 | [
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] | 44 | 2 | [
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} | 20 | La4Ge7 | hard_negative | false | null | 0 | 0.001013 | -0.834026 | true | [
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mp-1213848 | [
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} | 20 | Ce4Ge7 | hard_negative | false | null | 0 | 0 | -0.666168 | true | [
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mp-2214915 | [
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} | 20 | CrO2 | hard_negative | false | null | 0 | 0.203846 | -1.843855 | true | [
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mp-2739191 | [
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mp-2750490 | [
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mp-29774 | [
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} | 20 | Ho14Ge23 | hard_negative | false | null | 0 | 0.002556 | -0.691587 | true | [
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mp-29778 | [
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} | 20 | Nd4Ge7 | hard_negative | false | null | 0 | 0.004485 | -0.793063 | true | [
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mp-30795 | [
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} | 20 | Na2Tl | hard_negative | false | null | 0 | 0 | -0.137885 | true | [
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mp-31430 | [
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} | 20 | Na2In | hard_negative | false | null | 0 | 0 | -0.175832 | true | [
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mp-557118 | [
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} | 20 | SiO2 | general_inorganic | false | null | 5.4995 | 0.019075 | -3.253756 | false | [
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mp-568328 | [
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} | 20 | FeP4 | general_inorganic | false | null | 0.8293 | 0.028199 | -0.341843 | false | null | null |
mp-568347 | [
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} | 20 | NbSe2 | hard_negative | false | null | 0 | 0.009554 | -0.97389 | true | [
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mp-600049 | [
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} | 20 | SiO2 | general_inorganic | false | null | 5.8276 | 0.036158 | -3.236673 | false | [
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mp-867190 | [
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} | 20 | Pr4Ge7 | hard_negative | false | null | 0 | 0.003975 | -0.785082 | true | [
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mp-1080771 | [
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} | 200 | NaCl7 | general_inorganic | false | null | 0.4348 | 0.28735 | -0.222251 | false | [
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mp-1196981 | [
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} | 200 | Sc57Pt13 | general_inorganic | false | null | 0.1028 | 0 | -0.568744 | false | null | null |
mp-1201561 | [
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} | 200 | Sc57Ir13 | hard_negative | false | null | 0.0199 | 0.00155 | -0.49175 | false | null | null |
mp-1203422 | [
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} | 200 | Na2Cd11 | hard_negative | false | null | 0 | 0.00388 | -0.034538 | true | [
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mp-1210377 | [
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21,
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21,
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21,
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21,
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21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
... | 140 | 2 | [
[
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[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 200 | Sc57Ru13 | hard_negative | false | null | 0.0208 | 0 | -0.286477 | false | null | null |
mp-1219936 | [
"O",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | 15 | 2 | [
[
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0.5
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[
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[
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[
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[
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[
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[
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0,
0... | {
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"alpha": 90,
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"gamma": 90
} | 200 | Pd7O8 | hard_negative | false | null | 0 | 0.056279 | -0.721087 | true | [
"oxide",
"metallic"
] | null |
mp-28905 | [
"C",
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... | 126 | 2 | [
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[
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"alpha": 90,
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} | 200 | SrC20 | general_inorganic | false | null | 0.3118 | 0.283645 | 0.258137 | false | null | null |
mp-30526 | [
"Al",
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] | [
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25,
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13,
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13,
13,
13,
13,
13,
13,
13,
13,
... | 138 | 2 | [
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0
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[
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[
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... | {
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"alpha": 90,
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} | 200 | Mn4Al19 | hard_negative | false | null | 0 | 0.01386 | -0.185747 | true | [
"metallic"
] | null |
mp-30702 | [
"Sc",
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21,
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... | 140 | 2 | [
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[
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} | 200 | Sc29Fe6 | hard_negative | false | null | 0 | 0.028911 | -0.041532 | true | [
"metallic"
] | null |
mp-30784 | [
"Mg",
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] | [
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12,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 39 | 2 | [
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[
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"alpha": 90,
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} | 200 | Mg2Zn11 | hard_negative | false | null | 0 | 0 | -0.062449 | true | [
"metallic"
] | null |
mp-30863 | [
"Sc",
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... | 140 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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} | 200 | Sc57Rh13 | hard_negative | false | null | 0.0038 | 0 | -0.420359 | false | null | null |
mp-640333 | [
"K",
"Tl"
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19,
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81,
81,
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81,
... | 157 | 2 | [
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[
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"alpha": 90,
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} | 200 | K49Tl108 | hard_negative | false | null | 0.0499 | 0 | -0.105259 | false | null | null |
mp-28880 | [
"Br",
"W"
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74,
74,
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74,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 80 | 2 | [
[
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[
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[
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[
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],
... | {
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"alpha": 90,
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"gamma": 90
} | 201 | W3Br7 | hard_negative | false | null | 0 | 0.040969 | -0.822904 | true | [
"halide",
"metallic"
] | null |
mp-1001011 | [
"O",
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] | [
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73,
73,
73,
73,
73,
73,
73,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
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[
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[
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[
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[
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[
0,
... | {
"a": 7.909753799438477,
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"c": 7.909753799438477,
"alpha": 90,
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"gamma": 90
} | 204 | TaO3 | hard_negative | false | null | 0 | 0.149492 | -2.778751 | true | [
"oxide",
"metallic"
] | null |
mp-1021498 | [
"P",
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] | [
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15,
46,
46,
46,
46,
46,
46,
46,
46
] | 32 | 2 | [
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0
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[
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... | {
"a": 8.222512245178223,
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"c": 8.222512245178223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | P3Pd | hard_negative | false | null | 0 | 0.058845 | -0.26234 | true | [
"metallic"
] | null |
mp-1021512 | [
"O",
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] | [
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71,
71,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
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8,
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8
] | 32 | 2 | [
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[
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[
0.1831... | {
"a": 7.4533162117004395,
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"alpha": 90,
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"gamma": 90
} | 204 | LuO3 | general_inorganic | false | null | 1.4363 | 0.644583 | -1.932781 | false | [
"oxide"
] | null |
mp-1104165 | [
"Al",
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] | [
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 26 | 2 | [
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[
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],
[
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0,
0.30488383769989014... | {
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"c": 7.404165267944336,
"alpha": 90,
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"gamma": 90
} | 204 | MnAl12 | hard_negative | false | null | 0 | 0 | -0.098836 | true | [
"metallic"
] | null |
mp-1106023 | [
"Ni",
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] | [
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28,
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
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[
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],
[
0.6630... | {
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"alpha": 90,
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"gamma": 90
} | 204 | NiSb3 | hard_negative | false | null | 0 | 0.015611 | -0.125699 | true | [
"metallic"
] | null |
mp-11227 | [
"Al",
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] | [
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13,
13,
13,
13,
13,
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13,
13,
13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
74,
74
] | 26 | 2 | [
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0
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[
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],
[
0,
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... | {
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"c": 7.530932903289795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Al12W | hard_negative | false | null | 0 | 0.015204 | -0.072104 | true | [
"metallic"
] | null |
mp-1179774 | [
"Rb",
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] | [
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37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
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37,
37,
37,
37,
37,
37,
37,
46,
46,
46,
46,
46,
46,
46,
46
] | 32 | 2 | [
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[
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[
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],
[
0.8009170293807983,
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0.... | {
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"alpha": 90,
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"gamma": 90
} | 204 | Rb3Pd | hard_negative | false | null | 0 | 0.192676 | 0.192676 | true | [
"metallic"
] | null |
mp-1179977 | [
"O",
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] | [
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41,
41,
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41,
41,
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41,
8,
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8,
8,
8,
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8,
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] | 32 | 2 | [
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[
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[
0.7338... | {
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"alpha": 90,
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} | 204 | NbO3 | hard_negative | false | null | 0 | 0.195525 | -2.459405 | true | [
"oxide",
"metallic"
] | null |
mp-1181293 | [
"O",
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 7.0347161293029785,
"b": 7.0347161293029785,
"c": 7.0347161293029785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | GaO3 | hard_negative | false | null | 0 | 0.613522 | -0.804601 | true | [
"oxide",
"metallic"
] | null |
mp-1182736 | [
"C",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
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,
... | 132 | 2 | [
[
0.5,
0.3772430121898651,
0
],
[
0.3772430121898651,
0,
0.5
],
[
0.5,
0,
0.12275700271129608
],
[
0.12275700271129608,
0.5,
0
],
[
0,
0.5,
0.3772430121898651
],
[
0,
0.12275700271129608,
0.5
],
[
0,
0.8772429823... | {
"a": 12.542196273803711,
"b": 12.542196273803711,
"c": 12.542196273803711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | EuC10 | general_inorganic | false | null | 0.1966 | 0.673173 | 0.601546 | false | null | null |
mp-1189239 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.6872190237045288,
0,
0.18924599885940552
],
[
0.8127809762954712,
0.5,
0.3107540011405945
],
[
0.18721899390220642,
0.5,
0.3107540011405945
],
[
0.3127810060977936,
0,
0.18924599885940552
],
[
0,
0.18924599885940552,
0.6872190237045288
... | {
"a": 7.819739818572998,
"b": 7.819739818572998,
"c": 7.819739818572998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Pd3N | hard_negative | false | null | 0 | 0.289664 | 0.289664 | true | [
"metallic"
] | null |
mp-1199166 | [
"Be",
"Os"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4... | 160 | 2 | [
[
0,
0.5971530079841614,
0
],
[
0,
0.402847021818161,
0
],
[
0.5971530079841614,
0,
0
],
[
0.402847021818161,
0,
0
],
[
0,
0,
0.5971530079841614
],
[
0,
0,
0.402847021818161
],
[
0.5,
0.30480578541755676,
0
... | {
"a": 11.277239799499512,
"b": 11.277239799499512,
"c": 11.277239799499512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Be17Os3 | hard_negative | false | null | 0 | 0 | -0.272509 | true | [
"metallic"
] | null |
mp-1211954 | [
"N",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
77,
77,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.1926... | {
"a": 6.866757869720459,
"b": 6.866757869720459,
"c": 6.866757869720459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | IrN3 | hard_negative | false | null | 0 | 0.080325 | 0.080325 | true | [
"metallic"
] | null |
mp-1237229 | [
"O",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.2673... | {
"a": 7.5509419441223145,
"b": 7.5509419441223145,
"c": 7.5509419441223145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | ReO3 | hard_negative | false | null | 0 | 0.005714 | -2.128775 | true | [
"oxide",
"metallic"
] | null |
mp-1239 | [
"Sb",
"Ir"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
0.6602232456207275,
0,
0.15365266799926758
],
[
0.33977675437927246,
0,
0.15365266799926758
],
[
0.16022324562072754,
0.5,
0.3463473320007324
],
[
0.6536526679992676,
0.8397767543792725,
0.5
],
[
0.8397767543792725,
0.5,
0.346347332000732... | {
"a": 9.326913833618164,
"b": 9.326913833618164,
"c": 9.326913833618164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Sb3Ir | hard_negative | false | null | 0.0537 | 0 | -0.415732 | false | null | null |
mp-1317 | [
"Co",
"Sb"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.3338... | {
"a": 9.053190231323242,
"b": 9.053190231323242,
"c": 9.053190231323242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | CoSb3 | general_inorganic | false | null | 0.1633 | 0 | -0.147884 | false | null | null |
mp-1357 | [
"P",
"Rh"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
45,
45,
45,
45,
45,
45,
45,
45
] | 32 | 2 | [
[
0.3552494943141937,
0.13924288749694824,
0
],
[
0.13924288749694824,
0,
0.6447505354881287
],
[
0.5,
0.8552494645118713,
0.36075711250305176
],
[
0.36075711250305176,
0.5,
0.14475050568580627
],
[
0,
0.6447505354881287,
0.1392428874969482... | {
"a": 8.019548416137695,
"b": 8.019548416137695,
"c": 8.019548416137695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | P3Rh | hard_negative | false | null | 0 | 0 | -0.652406 | true | [
"metallic"
] | null |
mp-13853 | [
"P",
"Ir"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
0.6454542279243469,
0,
0.13883599638938904
],
[
0.35454580187797546,
0,
0.13883599638938904
],
[
0.14545421302318573,
0.5,
0.36116400361061096
],
[
0.13883599638938904,
0.35454580187797546,
0
],
[
0.8545457720756531,
0.5,
0.36116400361061... | {
"a": 8.04367446899414,
"b": 8.04367446899414,
"c": 8.04367446899414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | P3Ir | hard_negative | false | null | 0.0849 | 0 | -0.733285 | false | null | null |
mp-1648 | [
"Al",
"Re"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75,
75
] | 26 | 2 | [
[
0.6875463724136353,
0.8080389499664307,
0.5
],
[
0.8080389499664307,
0.5,
0.31245362758636475
],
[
0.5,
0.6875463724136353,
0.19196103513240814
],
[
0.19196103513240814,
0.5,
0.31245362758636475
],
[
0,
0.8124536275863647,
0.3080389499664... | {
"a": 7.477729797363281,
"b": 7.477729797363281,
"c": 7.477729797363281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Al12Re | hard_negative | false | null | 0 | 0 | -0.151873 | true | [
"metallic"
] | null |
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