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-1185806 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
33,
33
] | 12 | 2 | [
[
0,
0.6712669730186462,
0
],
[
0.5,
0.8321200013160706,
0
],
[
0,
0.9996790289878845,
0
],
[
0,
0.5590720176696777,
0.5
],
[
0,
0.8799300193786621,
0.5
],
[
0.5,
0.17126700282096863,
0
],
[
0,
0.3321200013160705... | {
"a": 3.3064920902252197,
"b": 15.431546211242676,
"c": 5.138453960418701,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5As | hard_negative | false | null | 0 | 0.161057 | -0.167091 | true | [
"metallic"
] | null |
mp-1185825 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
82,
82
] | 12 | 2 | [
[
0,
0.9999024868011475,
0
],
[
0,
0.666231632232666,
0
],
[
0.5,
0.8365569710731506,
0
],
[
0,
0.5520927906036377,
0.5
],
[
0,
0.8892297148704529,
0.5
],
[
0.5,
0.4999024569988251,
0
],
[
0.5,
0.1662316322326660... | {
"a": 3.244955062866211,
"b": 16.499631881713867,
"c": 5.274318218231201,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Pb | hard_negative | false | null | 0 | 0.058249 | 0.040063 | true | [
"metallic"
] | null |
mp-1185829 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
21,
21
] | 12 | 2 | [
[
0.5,
0.5055316090583801,
0
],
[
0,
0.6712377071380615,
0
],
[
0.5,
0.8349211812019348,
0
],
[
0,
0.5525768399238586,
0.5
],
[
0,
0.8864387273788452,
0.5
],
[
0,
0.005531630013138056,
0
],
[
0.5,
0.1712377071380... | {
"a": 3.283832311630249,
"b": 16.253263473510742,
"c": 5.1616926193237305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Sc | hard_negative | false | null | 0 | 0.024928 | 0.013927 | true | [
"metallic"
] | null |
mp-1185830 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
49,
49
] | 12 | 2 | [
[
0,
0.9992358684539795,
0
],
[
0,
0.6668587923049927,
0
],
[
0.5,
0.8343388438224792,
0
],
[
0,
0.5551493763923645,
0.5
],
[
0,
0.8882863521575928,
0.5
],
[
0.5,
0.4992358684539795,
0
],
[
0.5,
0.166858822107315... | {
"a": 3.237154006958008,
"b": 16.474136352539062,
"c": 5.075493335723877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5In | hard_negative | false | null | 0 | 0.045422 | -0.004061 | true | [
"metallic"
] | null |
mp-1185874 | [
"Mg",
"Ge"
] | [
12,
12,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.7204980254173279,
0
],
[
0,
0.2204979956150055,
0
],
[
0,
0.6697329878807068,
0.5
],
[
0.5,
0.8366289734840393,
0.5
],
[
0.5,
0.5012310147285461,
0.5
],
[
0,
0.5523859858512878,
0
],
[
0,
0.8861849904060... | {
"a": 2.961683988571167,
"b": 15.534675598144531,
"c": 5.007265090942383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgGe5 | hard_negative | false | null | 0 | 0.292638 | 0.206663 | true | [
"metallic"
] | null |
mp-1185934 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49
] | 12 | 2 | [
[
0,
0.7813700437545776,
0.5
],
[
0.5,
0.6112135648727417,
0.5
],
[
0.5,
0.28137004375457764,
0.5
],
[
0,
0.1112135797739029,
0.5
],
[
0,
0.9970347285270691,
0
],
[
0.5,
0.8303516507148743,
0
],
[
0,
0.6656665205... | {
"a": 3.5283925533294678,
"b": 16.038311004638672,
"c": 5.167675018310547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgIn2 | hard_negative | false | null | 0 | 0.070171 | 0.019495 | true | [
"metallic"
] | null |
mp-1185945 | [
"Mg",
"Pt"
] | [
12,
12,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
0.5,
0.7072714567184448,
0.5
],
[
0,
0.20727147161960602,
0.5
],
[
0.5,
0.5181871056556702,
0
],
[
0,
0.6818872690200806,
0
],
[
0.5,
0.849026620388031,
0
],
[
0,
0.5440887808799744,
0.5
],
[
0,
0.8662987351417... | {
"a": 2.771270513534546,
"b": 14.30196475982666,
"c": 4.673105239868164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgPt5 | hard_negative | false | null | 0 | 0.132313 | -0.253341 | true | [
"metallic"
] | null |
mp-1186234 | [
"Se",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.5,
0.7260768413543701,
0
],
[
0.5,
0.49913278222084045,
0.7443539500236511
],
[
0.5,
0.16490963101387024,
0.5
],
[
0.5,
0.49913278222084045,
0.2556460201740265
],
[
0,
0.22607682645320892,
0
],
[
0,
0.9991328120231628,
0... | {
"a": 3.5079946517944336,
"b": 6.075245380401611,
"c": 26.75629425048828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | NbSe2 | hard_negative | false | null | 0 | 0.02705 | -0.956393 | true | [
"metallic"
] | null |
mp-1186288 | [
"Mg",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
12,
12
] | 12 | 2 | [
[
0,
0.996192991733551,
0
],
[
0.5,
0.8269320130348206,
0
],
[
0,
0.6677110195159912,
0
],
[
0.5,
0.9444890022277832,
0.5
],
[
0.5,
0.619674026966095,
0.5
],
[
0.5,
0.496192991733551,
0
],
[
0,
0.3269320130348205... | {
"a": 3.696820020675659,
"b": 18.5299129486084,
"c": 5.882011890411377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Nd5Mg | hard_negative | false | null | 0 | 0.073861 | 0.042599 | true | [
"metallic"
] | null |
mp-1186449 | [
"V",
"Pa"
] | [
91,
91,
23,
23
] | 4 | 2 | [
[
0.5,
0.8251389861106873,
0.5
],
[
0,
0.32513898611068726,
0.5
],
[
0.5,
0.167432501912117,
0
],
[
0,
0.6674324870109558,
0
]
] | {
"a": 3.0838210582733154,
"b": 5.289061546325684,
"c": 4.699088096618652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | PaV | hard_negative | false | null | 0 | 0.409182 | 0.409182 | true | [
"metallic"
] | null |
mp-1186744 | [
"Mg",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
12,
12
] | 12 | 2 | [
[
0,
0.9921669960021973,
0
],
[
0.5,
0.8230950236320496,
0
],
[
0,
0.663752019405365,
0
],
[
0.5,
0.9462910294532776,
0.5
],
[
0.5,
0.6245459914207458,
0.5
],
[
0.5,
0.49216699600219727,
0
],
[
0,
0.3230949938297... | {
"a": 3.7530999183654785,
"b": 18.505239486694336,
"c": 5.926890850067139,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Pr5Mg | hard_negative | false | null | 0 | 0.082089 | 0.051923 | true | [
"metallic"
] | null |
mp-1186894 | [
"Mg",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.5383920073509216,
0
],
[
0.5,
0.7778220176696777,
0
],
[
0,
0.9066680073738098,
0.5
],
[
0,
0.038391999900341034,
0
],
[
0,
0.27782198786735535,
0
],
[
0.5,
0.4066680073738098,
0.5
],
[
0,
0.665593981742... | {
"a": 4.201149940490723,
"b": 31.08745002746582,
"c": 4.926403045654297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | RbMg | hard_negative | false | null | 0 | 0.183375 | 0.183375 | true | [
"metallic"
] | null |
mp-1187320 | [
"Mg",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
12,
12
] | 12 | 2 | [
[
0,
0.9985160231590271,
0
],
[
0.5,
0.8289059996604919,
0
],
[
0,
0.66771399974823,
0
],
[
0.5,
0.9454180002212524,
0.5
],
[
0.5,
0.6150149703025818,
0.5
],
[
0.5,
0.4985159933567047,
0
],
[
0,
0.328905999660491... | {
"a": 3.5932040214538574,
"b": 18.28650665283203,
"c": 5.640807151794434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Tb5Mg | hard_negative | false | null | 0 | 0.069727 | 0.046859 | true | [
"metallic"
] | null |
mp-1187654 | [
"Mg",
"Tm"
] | [
69,
69,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.7795470356941223,
0.5
],
[
0.5,
0.2795470058917999,
0.5
],
[
0,
0.9978805184364319,
0
],
[
0.5,
0.8357215523719788,
0
],
[
0,
0.6657140254974365,
0
],
[
0.5,
0.9466875195503235,
0.5
],
[
0.5,
0.60777634382... | {
"a": 3.2391343116760254,
"b": 16.951797485351562,
"c": 5.262853622436523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | TmMg5 | hard_negative | false | null | 0 | 0.056969 | 0.0249 | true | [
"metallic"
] | null |
mp-1187658 | [
"Mg",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
12,
12
] | 12 | 2 | [
[
0,
0.9999654293060303,
0
],
[
0.5,
0.8294495344161987,
0
],
[
0,
0.6669928431510925,
0
],
[
0.5,
0.9466631412506104,
0.5
],
[
0.5,
0.6136307120323181,
0.5
],
[
0.5,
0.4999653995037079,
0
],
[
0,
0.3294495642185... | {
"a": 3.5306031703948975,
"b": 18.05255126953125,
"c": 5.513293266296387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Tm5Mg | hard_negative | false | null | 0 | 0.042801 | 0.015186 | true | [
"metallic"
] | null |
mp-1187825 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
12,
12
] | 12 | 2 | [
[
0.5,
0.5001852512359619,
0
],
[
0,
0.6704626679420471,
0
],
[
0.5,
0.8336623311042786,
0
],
[
0,
0.5531261563301086,
0.5
],
[
0,
0.8862661123275757,
0.5
],
[
0,
0.0001852399145718664,
0
],
[
0.5,
0.170462653040... | {
"a": 3.5151689052581787,
"b": 17.916446685791016,
"c": 5.492918014526367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Yb5Mg | hard_negative | false | null | 0 | 0.030835 | -0.000139 | true | [
"metallic"
] | null |
mp-1194978 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8... | 114 | 2 | [
[
0.002759000053629279,
0,
0
],
[
0.20475800335407257,
0,
0
],
[
0.8974760174751282,
0.8994560241699219,
0
],
[
0.8974760174751282,
0.10054399818181992,
0
],
[
0.39162299036979675,
0,
0
],
[
0.8035629987716675,
0.804651975631713... | {
"a": 15.27967643737793,
"b": 26.324207305908203,
"c": 2.8771328926086426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Fe25O32 | hard_negative | false | null | 0 | 0.18307 | -1.436958 | true | [
"oxide",
"metallic"
] | null |
mp-1213626 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 130 | 2 | [
[
0.5,
0.8116559982299805,
0.8738729953765869
],
[
0.5,
0.8116559982299805,
0.12612700462341309
],
[
0.1262969970703125,
0.9370080232620239,
0.7469969987869263
],
[
0.8737030029296875,
0.9370080232620239,
0.25300300121307373
],
[
0.8737030029296875... | {
"a": 10.223301887512207,
"b": 14.573933601379395,
"c": 10.295323371887207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Cu64O | hard_negative | false | null | 0 | 0.032107 | 0.00236 | true | [
"oxide",
"metallic"
] | null |
mp-1215602 | [
"Zn",
"Hg"
] | [
30,
30,
30,
30,
30,
30,
80,
80
] | 8 | 2 | [
[
0.5,
0.16452999413013458,
0
],
[
0.5,
0.8424869775772095,
0.21032600104808807
],
[
0.5,
0.8424869775772095,
0.7896739840507507
],
[
0,
0.6645299792289734,
0
],
[
0,
0.34248700737953186,
0.21032600104808807
],
[
0,
0.3424870073... | {
"a": 2.8735320568084717,
"b": 4.95277214050293,
"c": 10.47984790802002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Zn3Hg | hard_negative | false | null | 0 | 0.147487 | 0.147487 | true | [
"metallic"
] | null |
mp-1216486 | [
"V",
"Rh"
] | [
23,
23,
23,
23,
23,
23,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
[
0.5,
0.40922582149505615,
0
],
[
0.5,
0.08293241262435913,
0.5
],
[
0.5,
0.5877013206481934,
0.5
],
[
0,
0.9092258214950562,
0
],
[
0,
0.5829324126243591,
0.5
],
[
0,
0.08770132064819336,
0.5
],
[
0.5,
0.916152... | {
"a": 5.439791679382324,
"b": 9.314388275146484,
"c": 4.2938995361328125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | V3Rh5 | hard_negative | false | null | 0 | 0.019345 | -0.404464 | true | [
"metallic"
] | null |
mp-1217054 | [
"C",
"Ti"
] | [
22,
22,
6,
6,
6,
6
] | 6 | 2 | [
[
0.5,
0.9788389801979065,
0.5
],
[
0,
0.4788390100002289,
0.5
],
[
0.8427764773368835,
0.13558049499988556,
0
],
[
0.15722349286079407,
0.13558049499988556,
0
],
[
0.34277650713920593,
0.6355804800987244,
0
],
[
0.6572235226631165,... | {
"a": 4.2704596519470215,
"b": 4.909984111785889,
"c": 2.9018449783325195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | TiC2 | hard_negative | false | null | 0 | 0.726828 | 0.08326 | true | [
"metallic"
] | null |
mp-1217091 | [
"Ti",
"Nb"
] | [
22,
22,
22,
22,
22,
22,
41,
41
] | 8 | 2 | [
[
0.5,
0.6826674938201904,
0
],
[
0.5,
0.29134422540664673,
0.24844799935817719
],
[
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0.29134422540664673,
0.7515519857406616
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[
0,
0.18266749382019043,
0
],
[
0,
0.7913442254066467,
0.24844799935817719
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[
0,
0.791344225... | {
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"c": 9.046988487243652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Ti3Nb | hard_negative | false | null | 0 | 0.066791 | 0.066791 | true | [
"metallic"
] | null |
mp-1219567 | [
"N",
"Rb"
] | [
37,
37,
7,
7,
7,
7,
7,
7
] | 8 | 2 | [
[
0.502668023109436,
0,
0.5
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[
0.0026680000592023134,
0.5,
0.5
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[
0.01994900032877922,
0,
0
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[
0.8636919856071472,
0.13496500253677368,
0
],
[
0.8636919856071472,
0.8650349974632263,
0
],
[
0.5199490189552307,
0.5,
0
... | {
"a": 6.154078960418701,
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"c": 3.9949610233306885,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | RbN3 | general_inorganic | false | null | 1.7845 | 0.796604 | 0.6564 | false | null | null |
mp-1219971 | [
"P",
"Pd"
] | [
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 14 | 2 | [
[
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0
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[
0,
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0
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[
0,
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[
0,
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0.8058879971504211
],
[
0.5,
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0.318464994430542
],
[
0.5,
0.64469748735427... | {
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"c": 7.320310592651367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | PPd6 | hard_negative | false | null | 0 | 0.138928 | -0.174499 | true | [
"metallic"
] | null |
mp-1220181 | [
"Si",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 18 | 2 | [
[
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0.5
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[
0,
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0
],
[
0,
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[
0.5,
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0
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[
0,
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0.5
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[
0.5,
0.9302518963813782,
0
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[
0.5,
0.79821240901... | {
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"c": 3.962258815765381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Nd4Si5 | hard_negative | false | null | 0 | 0.025759 | -0.739117 | true | [
"metallic"
] | null |
mp-1220710 | [
"Ge",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
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0.8375154733657837,
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],
[
0.49601349234580994,
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],
[
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0.16248449683189392,
0.24566900730133057
],
[
0.49601349234580994,
0.8375154733657837,
0.2456690073013... | {
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"c": 5.402121067047119,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Nb3Ge | hard_negative | false | null | 0 | 0.220631 | -0.099354 | true | [
"metallic"
] | null |
mp-1221441 | [
"Mo",
"Pt"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
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0
],
[
0.5,
0.16674600541591644,
0.5
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[
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0
],
[
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0
],
[
0,
0.3348110020160675,
0
],
[
0,
0.6667460203170776,
0.5
... | {
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"c": 4.503795146942139,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MoPt | hard_negative | false | null | 0 | 0.106468 | -0.251632 | true | [
"metallic"
] | null |
mp-1226728 | [
"Ag",
"Cd"
] | [
48,
48,
47,
47
] | 4 | 2 | [
[
0.5,
0.16055844724178314,
0.5
],
[
0,
0.6605584621429443,
0.5
],
[
0,
0.33944153785705566,
0
],
[
0.5,
0.8394415378570557,
0
]
] | {
"a": 2.9507904052734375,
"b": 5.400437831878662,
"c": 4.7595415115356445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CdAg | hard_negative | false | null | 0 | 0.020476 | -0.032565 | true | [
"metallic"
] | null |
mp-1546645 | [
"Se",
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] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
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65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
34,
34,
34,
34,
34,
... | 138 | 2 | [
[
0.5,
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0
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[
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[
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],
[
0.3703877329826355,
0.12404011189937592,
0.1682354360818863
],
[
0.6296122670173645,... | {
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"c": 12.156461715698242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Tb8Se15 | general_inorganic | false | null | 0.1278 | 0 | -1.922811 | false | null | null |
mp-2019629 | [
"P",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
15,
15,
15,
15,
15,
15
] | 18 | 2 | [
[
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0.6256565451622009,
0.5
],
[
0.3717498481273651,
0.3743434548377991,
0.5
],
[
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0
],
[
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0.5,
0.5
],
[
0.19232095777988434,
0.2100595235824585,
0
],
[
0.... | {
"a": 6.175022125244141,
"b": 10.662396430969238,
"c": 3.4125616550445557,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mn2P | hard_negative | false | null | 0 | 0 | -0.620611 | true | [
"metallic"
] | null |
mp-28677 | [
"S",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
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83,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 40 | 2 | [
[
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0.18413500487804413,
0.10005000233650208
],
[
0.5252450108528137,
0.31586501002311707,
0.8999500274658203
],
[
0.025244999676942825,
0.18413500487804413,
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],
[
0.5252450108528137,
0.31586501002311707,
0.10005000233... | {
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"c": 15.2435302734375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | BiS | hard_negative | false | null | 0 | 0.228034 | -0.117479 | true | [
"sulfide",
"metallic"
] | null |
mp-30596 | [
"Cu",
"Sb"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
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0,
0
],
[
0.14998750388622284,
0.4270535111427307,
0
],
[
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0
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[
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0
],
[
0.6604225039482117,
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0
],
[
0.84560... | {
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"c": 4.321399211883545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Cu11Sb3 | hard_negative | false | null | 0 | 0.041192 | 0.041192 | true | [
"metallic"
] | null |
mp-561181 | [
"O",
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] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 168 | 2 | [
[
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[
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[
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],
[
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],
[
0.80... | {
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"c": 12.69383430480957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | SiO2 | general_inorganic | false | null | 5.6043 | 0.021043 | -3.251788 | false | [
"oxide",
"silicate"
] | null |
mp-569514 | [
"Zn",
"Pt"
] | [
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30,
30,
30,
30,
30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 156 | 2 | [
[
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0
],
[
0.7919889688491821,
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0
],
[
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0
],
[
0.6511229276657104,
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0
],
[
0.8439459800720215,
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0
],
... | {
"a": 7.0531697273254395,
"b": 120.04617309570312,
"c": 2.805967092514038,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Zn49Pt29 | hard_negative | false | null | 0 | 0 | -0.492697 | true | [
"metallic"
] | null |
mp-623460 | [
"Sn",
"Gd"
] | [
64,
64,
64,
64,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0.5,
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0
],
[
0,
0.9897950291633606,
0.5
],
[
0,
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0
],
[
0.5,
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0.5
],
[
0,
0.7356989979743958,
0.5
],
[
0.5,
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0.5
],
[
0,
0.8464239835... | {
"a": 4.4486918449401855,
"b": 22.969587326049805,
"c": 4.671480178833008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | GdSn3 | hard_negative | false | null | 0 | 0.151797 | -0.308617 | true | [
"metallic"
] | null |
mp-632475 | [
"S",
"Nb"
] | [
41,
41,
16,
16,
16,
16
] | 6 | 2 | [
[
0,
0.9696630239486694,
0
],
[
0.5,
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0
],
[
0,
0.6512730121612549,
0
],
[
0.5,
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0.5
],
[
0.5,
0.1512729972600937,
0
],
[
0,
0.37313398718833923,
0.5
]
] | {
"a": 3.1845080852508545,
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"c": 3.5438339710235596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | NbS2 | hard_negative | false | null | 0 | 0.29154 | -1.057001 | true | [
"sulfide",
"metallic"
] | null |
mp-642328 | [
"O",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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92,
92,
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92,
92,
92,
92,
92,
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92,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 94 | 2 | [
[
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0
],
[
0.5128239989280701,
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0
],
[
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0
],
[
0.522816002368927,
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0
],
[
0.5192670226097107,
0.1192609965801239,
0
... | {
"a": 6.9194722175598145,
"b": 50.777587890625,
"c": 4.164447784423828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | U13O34 | hard_negative | false | null | 0 | 0.019272 | -3.69301 | true | [
"oxide",
"metallic"
] | null |
mp-704745 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8
] | 18 | 2 | [
[
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0.8587635159492493,
0
],
[
0.2888844907283783,
0.8587635159492493,
0
],
[
0.753350019454956,
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0.5
],
[
0.24664999544620514,
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0.5
],
[
0.5,
0.12298700213432312,
0.2649509906768799
... | {
"a": 5.51527214050293,
"b": 7.300519943237305,
"c": 5.363335132598877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Cu8O | hard_negative | false | null | 0 | 0.185439 | -0.029396 | true | [
"oxide",
"metallic"
] | null |
mp-753740 | [
"O",
"Cr"
] | [
24,
24,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
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0,
0
],
[
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0.5,
0
],
[
0.042121000587940216,
0,
0.5
],
[
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0
],
[
0.6657789945602417,
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0
],
[
0.5421209931373596,
0.5,
0.5
],... | {
"a": 4.90273380279541,
"b": 8.3989896774292,
"c": 3.096916913986206,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CrO3 | general_inorganic | false | null | 1.6689 | 0.103306 | -1.454071 | false | [
"oxide"
] | null |
mp-867369 | [
"F",
"Tc"
] | [
43,
43,
43,
43,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.5,
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0.5
],
[
0,
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0
],
[
0,
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[
0.5,
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[
0.5,
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],
[
0.6819894909858704,
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0
],
[
0.31... | {
"a": 6.693687915802002,
"b": 11.64725399017334,
"c": 3.0703489780426025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | TcF3 | hard_negative | false | null | 0 | 0.452785 | -1.674598 | true | [
"halide",
"metallic"
] | null |
mp-972892 | [
"Mg",
"Hg"
] | [
12,
12,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 12 | 2 | [
[
0,
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0.5
],
[
0.5,
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0.5
],
[
0.5,
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[
0,
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[
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[
0.5,
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],
[
0.5,
0.381734... | {
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"beta": 90,
"gamma": 90
} | 38 | MgHg5 | hard_negative | false | null | 0 | 0.049416 | -0.016327 | true | [
"metallic"
] | null |
mp-976891 | [
"Mg",
"Pb"
] | [
12,
12,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0.5,
0.7215702533721924,
0
],
[
0,
0.22157026827335358,
0
],
[
0.5,
0.5006494522094727,
0.5
],
[
0,
0.670477569103241,
0.5
],
[
0.5,
0.8341713547706604,
0.5
],
[
0,
0.564860463142395,
0
],
[
0,
0.87494689226150... | {
"a": 3.5068697929382324,
"b": 17.582683563232422,
"c": 5.760993957519531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgPb5 | hard_negative | false | null | 0 | 0.059897 | 0.050804 | true | [
"metallic"
] | null |
mp-977122 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
12,
12
] | 12 | 2 | [
[
0,
0.9980793595314026,
0.5
],
[
0.5,
0.8323480486869812,
0.5
],
[
0,
0.666557252407074,
0.5
],
[
0.5,
0.9454432129859924,
0
],
[
0.5,
0.6114214658737183,
0
],
[
0.5,
0.4980793595314026,
0.5
],
[
0,
0.3323480188... | {
"a": 3.057324171066284,
"b": 15.883585929870605,
"c": 5.045104026794434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Li5Mg | hard_negative | true | 10 | 0 | 0.002495 | -0.01491 | true | [
"li",
"metallic"
] | null |
mp-977250 | [
"Mg",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
12,
12
] | 12 | 2 | [
[
0,
0.9942640066146851,
0
],
[
0.5,
0.8253170251846313,
0
],
[
0,
0.6652960181236267,
0
],
[
0.5,
0.9454669952392578,
0.5
],
[
0.5,
0.6214230060577393,
0.5
],
[
0.5,
0.49426400661468506,
0
],
[
0,
0.325316995382... | {
"a": 3.7056679725646973,
"b": 18.299489974975586,
"c": 5.822632789611816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Pm5Mg | hard_negative | false | null | 0 | 0.07167 | 0.041645 | true | [
"metallic"
] | null |
mp-981747 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
12,
12
] | 12 | 2 | [
[
0.5,
0.5034360289573669,
0
],
[
0,
0.6726940274238586,
0
],
[
0.5,
0.8327010273933411,
0
],
[
0,
0.5549860000610352,
0.5
],
[
0,
0.8819890022277832,
0.5
],
[
0,
0.0034360000863671303,
0
],
[
0.5,
0.172693997621... | {
"a": 3.6458740234375,
"b": 18.30433464050293,
"c": 5.756732940673828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Sm5Mg | hard_negative | false | null | 0 | 0.073167 | 0.044994 | true | [
"metallic"
] | null |
mp-983609 | [
"Mg",
"In"
] | [
12,
12,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 12 | 2 | [
[
0,
0.7782744765281677,
0.5
],
[
0.5,
0.2782745063304901,
0.5
],
[
0.5,
0.5010193586349487,
0
],
[
0.5,
0.829944908618927,
0
],
[
0,
0.668243408203125,
0
],
[
0.5,
0.9398944973945618,
0.5
],
[
0.5,
0.61477434635... | {
"a": 3.317689895629883,
"b": 17.056081771850586,
"c": 5.3897480964660645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgIn5 | hard_negative | false | null | 0 | 0.073055 | 0.047718 | true | [
"metallic"
] | null |
mp-1179154 | [
"O",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.75,
0.8630790114402771,
0.060662999749183655
],
[
0.25,
0.8630790114402771,
0.9393370151519775
],
[
0.25,
0.03066899999976158,
0.4392560124397278
],
[
0.75,
0.03066899999976158,
0.5607439875602722
],
[
0.75,
0.968331515789032,
0.1884319... | {
"a": 4.882791519165039,
"b": 5.2636919021606445,
"c": 21.7753963470459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 39 | TlO | hard_negative | false | null | 0 | 0.093922 | -0.908585 | true | [
"oxide",
"metallic"
] | null |
mp-1826 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 40 | 2 | [
[
0.9780836701393127,
0.75,
0.6578367352485657
],
[
0.47808364033699036,
0.75,
0.3421632647514343
],
[
0.24568219482898712,
0.75,
0.994378387928009
],
[
0.7456821799278259,
0.75,
0.005621594842523336
],
[
0.5008286237716675,
0.6669537425041199,... | {
"a": 5.650164604187012,
"b": 17.3348331451416,
"c": 7.50008487701416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 39 | Ta3S2 | hard_negative | false | null | 0 | 0 | -0.952723 | true | [
"sulfide",
"metallic"
] | null |
mp-20526 | [
"S",
"Pb"
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | 8 | 2 | [
[
0.25,
0.0047811297699809074,
0.626325249671936
],
[
0.75,
0.0047811297699809074,
0.37367475032806396
],
[
0.75,
0.5047811269760132,
0.626325249671936
],
[
0.25,
0.5047811269760132,
0.37367475032806396
],
[
0.75,
0.016218870878219604,
0.60... | {
"a": 5.967370986938477,
"b": 5.974037170410156,
"c": 11.275370597839355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 39 | PbS | general_inorganic | false | null | 1.6958 | 0.058458 | -0.725592 | false | [
"sulfide"
] | null |
mp-554134 | [
"S",
"Sn"
] | [
50,
50,
50,
50,
16,
16,
16,
16
] | 8 | 2 | [
[
0.25,
0.008460150100290775,
0.43490996956825256
],
[
0.75,
0.008460150100290775,
0.5650900602340698
],
[
0.75,
0.5084601640701294,
0.43490996956825256
],
[
0.25,
0.5084601640701294,
0.5650900602340698
],
[
0.75,
0.9575398564338684,
0.4517... | {
"a": 5.784516334533691,
"b": 5.9032087326049805,
"c": 22.4288272857666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 39 | SnS | general_inorganic | false | null | 1.668 | 0.078693 | -0.393389 | false | [
"sulfide"
] | null |
mp-558134 | [
"F",
"Tl"
] | [
81,
81,
81,
81,
9,
9,
9,
9
] | 8 | 2 | [
[
0.25,
0.2201790064573288,
0.2535249888896942
],
[
0.75,
0.2201790064573288,
0.7464749813079834
],
[
0.75,
0.72017902135849,
0.2535249888896942
],
[
0.25,
0.72017902135849,
0.7464749813079834
],
[
0.25,
0.1978210061788559,
0.64744400978088... | {
"a": 5.416210174560547,
"b": 5.474937915802002,
"c": 6.316160202026367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 39 | TlF | general_inorganic | false | null | 3.1435 | 0.006065 | -1.865496 | false | [
"halide"
] | null |
mp-1016070 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.3748669922351837,
0.18896999955177307,
0.6438310146331787
],
[
0.6251329779624939,
0.6889700293540955,
0.3561689853668213
],
[
0.2906210124492645,
0.8109189867973328,
0.6899579763412476
],
[
0.7093790173530579,
0.31091898679733276,
0.31004199385643005
... | {
"a": 5.603391170501709,
"b": 8.969500541687012,
"c": 5.62269401550293,
"alpha": 90,
"beta": 119.30563354492188,
"gamma": 90
} | 4 | CrN2 | hard_negative | false | null | 0 | 0.346627 | -0.152831 | true | [
"metallic"
] | null |
mp-1073644 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.18372400104999542,
0.2700810134410858,
0.2388100028038025
],
[
0.3429650068283081,
0.27473801374435425,
0.7534610033035278
],
[
0.6570349931716919,
0.7747380137443542,
0.24653899669647217
],
[
0.8162760138511658,
0.7700809836387634,
0.7611899971961975
... | {
"a": 6.2915191650390625,
"b": 3.7829599380493164,
"c": 10.364861488342285,
"alpha": 90,
"beta": 106.17369079589844,
"gamma": 90
} | 4 | MgSi2 | hard_negative | false | null | 0 | 0.19977 | 0.145471 | true | [
"metallic"
] | null |
mp-1073722 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0.7688350081443787,
0.6565060019493103,
0.7388190031051636
],
[
0.9005410075187683,
0.7239919900894165,
0.403219997882843
],
[
0.008179999887943268,
0.29984399676322937,
0.06385400146245956
],
[
0.6158369779586792,
0.16335299611091614,
0.7254229784011841... | {
"a": 5.3904619216918945,
"b": 5.869320869445801,
"c": 14.0425443649292,
"alpha": 90,
"beta": 93.58648681640625,
"gamma": 90
} | 4 | MgSi | hard_negative | false | null | 0 | 0.175799 | 0.09435 | true | [
"metallic"
] | null |
mp-1074641 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | 12 | 2 | [
[
0.05407499894499779,
0.0920030027627945,
0.28743401169776917
],
[
0.49463099241256714,
0.8136609792709351,
0.8776760101318359
],
[
0.5053690075874329,
0.31366100907325745,
0.12232399731874466
],
[
0.34763699769973755,
0.6006029844284058,
0.49246001243591... | {
"a": 5.165162086486816,
"b": 5.4915690422058105,
"c": 8.455065727233887,
"alpha": 90,
"beta": 101.42367553710938,
"gamma": 90
} | 4 | Mg2Si | hard_negative | false | null | 0 | 0.142182 | 0.033583 | true | [
"metallic"
] | null |
mp-1075504 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
[
0.01870100013911724,
0.006682000122964382,
0.7086229920387268
],
[
0.9812989830970764,
0.5066819787025452,
0.2913770079612732
],
[
0.5356060266494751,
0.6490709781646729,
0.45606300234794617
],
[
0.17745600640773773,
0.3869839906692505,
0.779412984848022... | {
"a": 5.2628631591796875,
"b": 13.672454833984375,
"c": 5.50909423828125,
"alpha": 90,
"beta": 96.26467895507812,
"gamma": 90
} | 4 | Mg5Si6 | hard_negative | false | null | 0 | 0.227811 | 0.153766 | true | [
"metallic"
] | null |
mp-1096549 | [
"Si",
"Ge"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.6226879954338074,
0.9947869777679443,
0.9977890253067017
],
[
0.12729400396347046,
0.00520299980416894,
0.002205000026151538
],
[
0.3773120045661926,
0.4947870075702667,
0.002211000071838498
],
[
0.8727059960365295,
0.5052030086517334,
0.99779498577117... | {
"a": 11.199397087097168,
"b": 5.600637912750244,
"c": 11.200834274291992,
"alpha": 90,
"beta": 90.00604248046875,
"gamma": 90
} | 4 | SiGe | general_inorganic | false | null | 0.5091 | 0.052985 | 0.052985 | false | null | null |
mp-1101328 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 62 | 2 | [
[
0.23068499565124512,
0.016522999852895737,
0.6127870082855225
],
[
0.24914300441741943,
0.3256849944591522,
0.9653480052947998
],
[
0.21668000519275665,
0.010974000208079815,
0.1074720025062561
],
[
0.018201999366283417,
0.7750499844551086,
0.25488799810... | {
"a": 5.550455093383789,
"b": 9.760144233703613,
"c": 14.169984817504883,
"alpha": 90,
"beta": 91.87002563476562,
"gamma": 90
} | 4 | V9O22 | general_inorganic | false | null | 1.0977 | 0.087786 | -2.223828 | false | [
"oxide"
] | null |
mp-1105118 | [
"O",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.6204389929771423,
0.20475800335407257,
0.08488299697637558
],
[
0.37956100702285767,
0.7047579884529114,
0.9151170253753662
],
[
0.8934109807014465,
0.058194998651742935,
0.8942949771881104
],
[
0.10658899694681168,
0.5581949949264526,
0.10570500046014... | {
"a": 8.827237129211426,
"b": 4.61246919631958,
"c": 8.92344856262207,
"alpha": 90,
"beta": 105.55216217041016,
"gamma": 90
} | 4 | As2O3 | general_inorganic | false | null | 3.4494 | 0.021627 | -1.604722 | false | [
"oxide"
] | null |
mp-1173453 | [
"N",
"S"
] | [
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 36 | 2 | [
[
0.183896005153656,
0.4997420012950897,
0.08594399690628052
],
[
0.8573870062828064,
0.8784580230712891,
0.3092469871044159
],
[
0.1416960060596466,
0.4914250075817108,
0.30267098546028137
],
[
0.675171971321106,
0.09501200169324875,
0.9881399869918823
... | {
"a": 3.8835129737854004,
"b": 7.076166152954102,
"c": 29.22407341003418,
"alpha": 90,
"beta": 91.74876403808594,
"gamma": 90
} | 4 | SN | hard_negative | false | null | 0 | 0.722548 | 0.722548 | true | [
"sulfide",
"metallic"
] | null |
mp-1178720 | [
"O",
"Zn"
] | [
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25282400846481323,
0.1215749979019165,
0.5965790152549744
],
[
0.7471759915351868,
0.6215749979019165,
0.403421014547348
],
[
0.7430599927902222,
0.8760920166969299,
0.901993989944458
],
[
0.25694000720977783,
0.37609198689460754,
0.0980060026049614
... | {
"a": 3.5624470710754395,
"b": 5.342728137969971,
"c": 7.104066848754883,
"alpha": 90,
"beta": 92.65328979492188,
"gamma": 90
} | 4 | ZnO2 | hard_negative | false | null | 0 | 0.460498 | -0.733435 | true | [
"oxide",
"metallic"
] | null |
mp-1178865 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.1358110010623932,
0.04300500079989433,
0.5354520082473755
],
[
0.8641890287399292,
0.5430049896240234,
0.4645479917526245
],
[
0.8647099733352661,
0.9905170202255249,
0.9631270170211792
],
[
0.1352899968624115,
0.4905169904232025,
0.03687300160527229
... | {
"a": 10.507270812988281,
"b": 3.8609800338745117,
"c": 12.250190734863281,
"alpha": 90,
"beta": 100.2019271850586,
"gamma": 90
} | 4 | WO5 | general_inorganic | false | null | 1.4506 | 0.434352 | -1.026222 | false | [
"oxide"
] | null |
mp-1180808 | [
"N",
"O"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 2 | [
[
0.12127599865198135,
0.0012469999492168427,
0.7534440159797668
],
[
0.8787239789962769,
0.501246988773346,
0.24655599892139435
],
[
0.4105069935321808,
0.0008040000102482736,
0.25032201409339905
],
[
0.5894929766654968,
0.5008040070533752,
0.749678015708... | {
"a": 6.883447170257568,
"b": 4.700802803039551,
"c": 13.554383277893066,
"alpha": 90,
"beta": 90.37259674072266,
"gamma": 90
} | 4 | N4O9 | hard_negative | false | null | 0 | 0.527631 | -0.120485 | true | [
"oxide",
"metallic"
] | null |
mp-1180876 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.9012359976768494,
0.13541199266910553,
0.2048410028219223
],
[
0.9076809883117676,
0.3611530065536499,
0.30215099453926086
],
[
0.4638209939002991,
0.6211829781532288,
0.22099700570106506
],
[
0.5361790060997009,
0.12118300050497055,
0.7790030241012573... | {
"a": 2.884427070617676,
"b": 11.499337196350098,
"c": 14.950944900512695,
"alpha": 90,
"beta": 90.58712768554688,
"gamma": 90
} | 4 | Mn3O4 | hard_negative | false | null | 0 | 0.186083 | -1.864326 | true | [
"oxide",
"metallic"
] | null |
mp-1182215 | [
"Be",
"O"
] | [
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.04229750111699104,
0.8882790207862854,
0.5585309863090515
],
[
0.9577025175094604,
0.388278990983963,
0.4414690136909485
],
[
0.9592365026473999,
0.11061199754476547,
0.9296839833259583
],
[
0.040763501077890396,
0.6106119751930237,
0.07031600177288055... | {
"a": 3.6803245544433594,
"b": 5.461672782897949,
"c": 7.638857364654541,
"alpha": 90,
"beta": 97.79264831542969,
"gamma": 90
} | 4 | BeO2 | general_inorganic | false | null | 0.3109 | 0.711455 | -1.357115 | false | [
"oxide"
] | null |
mp-1182293 | [
"O",
"Br"
] | [
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.8148670196533203,
0.48369100689888,
0.7709540128707886
],
[
0.18513299524784088,
0.9836909770965576,
0.22904600203037262
],
[
0.5981150269508362,
0.5180090069770813,
0.08002900332212448
],
[
0.4018850028514862,
0.018008999526500702,
0.9199709892272949
... | {
"a": 5.5041680335998535,
"b": 13.183833122253418,
"c": 6.947092056274414,
"alpha": 90,
"beta": 96.36128997802734,
"gamma": 90
} | 4 | BrO4 | general_inorganic | false | null | 0.1509 | 0.367534 | 0.268187 | false | [
"oxide",
"halide"
] | null |
mp-1189329 | [
"Co",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27
] | 16 | 2 | [
[
0.6331920027732849,
0.5106559991836548,
0.04289200156927109
],
[
0.8584120273590088,
0.5121319890022278,
0.5461940169334412
],
[
0.3668079972267151,
0.01065600011497736,
0.9571080207824707
],
[
0.1415880024433136,
0.012132000178098679,
0.4538060128688812... | {
"a": 6.338302135467529,
"b": 9.496347427368164,
"c": 7.0126872062683105,
"alpha": 90,
"beta": 90.00580596923828,
"gamma": 90
} | 4 | Y3Co | hard_negative | false | null | 0 | 0.001556 | -0.104408 | true | [
"metallic"
] | null |
mp-1191613 | [
"S",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.4083937406539917,
0.5308237075805664,
0.9692415595054626
],
[
0.5916062593460083,
0.030823690816760063,
0.0307584498077631
],
[
0.2608386278152466,
0.5378674268722534,
0.4373234510421753
],
[
0.7391613721847534,
0.03786740079522133,
0.5626765489578247
... | {
"a": 7.337605953216553,
"b": 10.259657859802246,
"c": 8.091837882995605,
"alpha": 90,
"beta": 106.51019287109375,
"gamma": 90
} | 4 | AsS2 | general_inorganic | false | null | 1.2919 | 0.027126 | -0.103299 | false | [
"sulfide"
] | null |
mp-1214291 | [
"Be",
"O"
] | [
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
8,
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
] | 36 | 2 | [
[
0.5128639936447144,
0.19913600385189056,
0.5791749954223633
],
[
0.48713600635528564,
0.6991360187530518,
0.4208250045776367
],
[
0.7150149941444397,
0.9779859781265259,
0.8284580111503601
],
[
0.2849850058555603,
0.47798600792884827,
0.1715420037508011
... | {
"a": 8.373553276062012,
"b": 5.058164119720459,
"c": 10.613515853881836,
"alpha": 90,
"beta": 98.83975219726562,
"gamma": 90
} | 4 | BeO2 | hard_negative | false | null | 0 | 0.636844 | -1.431726 | true | [
"oxide",
"metallic"
] | null |
mp-1214378 | [
"C",
"S"
] | [
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,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
[
0.8132749795913696,
0.4540350139141083,
0.8849189877510071
],
[
0.18672500550746918,
0.9540349841117859,
0.11508099734783173
],
[
0.95169997215271,
0.03562900051474571,
0.40101000666618347
],
[
0.04830000177025795,
0.5356289744377136,
0.5989900231361389
... | {
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"b": 16.699111938476562,
"c": 11.39901065826416,
"alpha": 90,
"beta": 90.7667465209961,
"gamma": 90
} | 4 | C2S | general_inorganic | false | null | 2.5888 | 0.281776 | 0.281776 | false | [
"sulfide"
] | null |
mp-12177 | [
"O",
"Te"
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.8597429990768433,
0.8850436210632324,
0.620189905166626
],
[
0.14025698602199554,
0.3850436210632324,
0.379810094833374
],
[
0.7432734370231628,
0.4929579794406891,
0.988765299320221
],
[
0.25672659277915955,
0.9929580092430115,
0.011234709993004799
... | {
"a": 5.397480010986328,
"b": 4.716630935668945,
"c": 7.975403785705566,
"alpha": 90,
"beta": 104.17648315429688,
"gamma": 90
} | 4 | Te2O5 | general_inorganic | false | null | 1.6822 | 0 | -1.417868 | false | [
"oxide"
] | null |
mp-1221991 | [
"Mn",
"Fe"
] | [
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
26,
26,
26,
26,
26,
26
] | 20 | 2 | [
[
0.05035100132226944,
0.6254259943962097,
0.5494660139083862
],
[
0.9496489763259888,
0.12542599439620972,
0.45053398609161377
],
[
0.5509870052337646,
0.8740389943122864,
0.9475610256195068
],
[
0.44901299476623535,
0.3740389943122864,
0.0524390004575252... | {
"a": 6.0486249923706055,
"b": 6.06906795501709,
"c": 6.049937725067139,
"alpha": 90,
"beta": 90.18828582763672,
"gamma": 90
} | 4 | Mn7Fe3 | hard_negative | false | null | 0 | 0.087501 | 0.087501 | true | [
"metallic"
] | null |
mp-1273390 | [
"O",
"V"
] | [
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23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5706754922866821,
0.7465280294418335,
0.8945375084877014
],
[
0.42932450771331787,
0.2465279996395111,
0.10546249896287918
],
[
0.43513551354408264,
0.23694899678230286,
0.6089634895324707
],
[
0.06945350021123886,
0.7483329772949219,
0.106954500079154... | {
"a": 8.772796630859375,
"b": 3.032839298248291,
"c": 10.53695011138916,
"alpha": 90,
"beta": 90.8572998046875,
"gamma": 90
} | 4 | VO2 | general_inorganic | false | null | 1.4885 | 0.108307 | -2.414161 | false | [
"oxide"
] | null |
mp-1389926 | [
"O",
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] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.756102979183197,
0.9478740096092224,
0.2204899936914444
],
[
0.22750799357891083,
0.4528779983520508,
0.2798349857330322
],
[
0.24389700591564178,
0.4478740096092224,
0.7795100212097168
],
[
0.772491991519928,
0.9528779983520508,
0.7201650142669678
]... | {
"a": 5.000790119171143,
"b": 5.258912086486816,
"c": 7.128942966461182,
"alpha": 90,
"beta": 90.08623504638672,
"gamma": 90
} | 4 | CrO3 | general_inorganic | false | null | 1.3264 | 0.202776 | -1.3546 | false | [
"oxide"
] | null |
mp-1798334 | [
"N",
"Bi"
] | [
83,
83,
7,
7
] | 4 | 2 | [
[
0.7256674766540527,
0.038805000483989716,
0.27619650959968567
],
[
0.2743324935436249,
0.5388050079345703,
0.7238035202026367
],
[
0.682298481464386,
0.45432499051094055,
0.32177650928497314
],
[
0.3177014887332916,
0.9543250203132629,
0.6782234907150269... | {
"a": 3.6942789554595947,
"b": 5.436840534210205,
"c": 3.742248296737671,
"alpha": 90,
"beta": 95.42241668701172,
"gamma": 90
} | 4 | BiN | general_inorganic | false | null | 0.8331 | 0.495051 | 0.495051 | false | null | null |
mp-23206 | [
"Pd",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0.8868619799613953,
0.712797999382019,
0.8485919833183289
],
[
0.11313799768686295,
0.21279799938201904,
0.15140800178050995
],
[
0.3594520092010498,
0.7075039744377136,
0.39682701230049133
],
[
0.6405479907989502,
0.207504004240036,
0.603173017501831
... | {
"a": 5.734309196472168,
"b": 10.852240562438965,
"c": 5.750152587890625,
"alpha": 90,
"beta": 101.10184478759766,
"gamma": 90
} | 4 | BiPd | hard_negative | false | null | 0 | 0.00836 | -0.291099 | true | [
"metallic"
] | null |
mp-2749823 | [
"F",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
9,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | [
[
0.4439643621444702,
0.5822088718414307,
0.11868886649608612
],
[
0.5560356378555298,
0.08220887184143066,
0.8813111186027527
],
[
0.9472991824150085,
0.4165602922439575,
0.36592480540275574
],
[
0.052700795233249664,
0.9165602922439575,
0.634075224399566... | {
"a": 7.403522968292236,
"b": 7.244436264038086,
"c": 9.446131706237793,
"alpha": 90,
"beta": 92.68254089355469,
"gamma": 90
} | 4 | KF3 | general_inorganic | false | null | 1.7192 | 0.011928 | -1.458647 | false | [
"halide"
] | null |
mp-542817 | [
"Pt",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0.8613989949226379,
0.997044026851654,
0.9086340069770813
],
[
0.13860100507736206,
0.49704399704933167,
0.0913660004734993
],
[
0.3893960118293762,
0.984145998954773,
0.34681299328804016
],
[
0.6106039881706238,
0.48414599895477295,
0.6531869769096375
... | {
"a": 5.77324104309082,
"b": 10.669208526611328,
"c": 5.816195487976074,
"alpha": 90,
"beta": 101.58451843261719,
"gamma": 90
} | 4 | UPt | hard_negative | false | null | 0 | 0.023531 | -0.850294 | true | [
"metallic"
] | null |
mp-557082 | [
"H",
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] | [
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1,
1,
1,
1,
1,
1,
1,
1,
1,
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1,
1,
1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.29973074793815613,
0.6058138012886047,
0.8428395986557007
],
[
0.5319250226020813,
0.6935627460479736,
0.025670785456895828
],
[
0.9689228534698486,
0.05038173869252205,
0.5266255736351013
],
[
0.5298671722412109,
0.9628204107284546,
0.534727931022644
... | {
"a": 7.966607093811035,
"b": 3.911135673522949,
"c": 8.05046558380127,
"alpha": 90,
"beta": 90.84130859375,
"gamma": 90
} | 4 | H2O | general_inorganic | false | null | 5.458 | 0.012028 | -1.267975 | false | [
"oxide"
] | null |
mp-567596 | [
"Se",
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] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 26 | 2 | [
[
0.47364699840545654,
0.7566630244255066,
0.2720009982585907
],
[
0.32830101251602173,
0.7514380216598511,
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],
[
0.984341025352478,
0.24702300131320953,
0.396028995513916
],
[
0.6473339796066284,
0.7452870011329651,
0.9530400037765503
... | {
"a": 9.619994163513184,
"b": 4.134326934814453,
"c": 18.027671813964844,
"alpha": 90,
"beta": 100.91087341308594,
"gamma": 90
} | 4 | In6Se7 | hard_negative | false | null | 0.019 | 0.042361 | -0.638197 | false | null | null |
mp-616580 | [
"O",
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] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.6552799940109253,
0.5021399855613708,
0.33439698815345764
],
[
0.7983239889144897,
0.7661309838294983,
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],
[
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0.5181570053100586,
0.0013719999697059393
],
[
0.8397960066795349,
0.7823309898376465,
0.656961023807... | {
"a": 4.07455587387085,
"b": 14.509979248046875,
"c": 10.486088752746582,
"alpha": 90,
"beta": 97.47673797607422,
"gamma": 90
} | 4 | UO3 | general_inorganic | false | null | 1.454 | 0.134244 | -3.477935 | false | [
"oxide"
] | null |
mp-685174 | [
"Br",
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] | [
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49,
49,
49,
49,
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 160 | 2 | [
[
0.5934169888496399,
0.5603359937667847,
0.1291929930448532
],
[
0.5937730073928833,
0.5600100159645081,
0.6288250088691711
],
[
0.7521029710769653,
0.5616809725761414,
0.48534899950027466
],
[
0.3752549886703491,
0.567192018032074,
0.034522999078035355
... | {
"a": 13.344533920288086,
"b": 13.229479789733887,
"c": 33.051368713378906,
"alpha": 90,
"beta": 90.11640167236328,
"gamma": 90
} | 4 | In2Br3 | general_inorganic | false | null | 2.3003 | 0.001096 | -1.067867 | false | [
"halide"
] | null |
mp-690 | [
"P",
"S"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
0.6816997528076172,
0.9920305013656616,
0.3959777057170868
],
[
0.3183002173900604,
0.4920305013656616,
0.6040223240852356
],
[
0.4613761305809021,
0.8654963374137878,
0.48606956005096436
],
[
0.5386238694190979,
0.36549630761146545,
0.5139304399490356
... | {
"a": 6.55354118347168,
"b": 11.162206649780273,
"c": 6.901421070098877,
"alpha": 90,
"beta": 111.72245025634766,
"gamma": 90
} | 4 | P4S5 | general_inorganic | false | null | 2.4891 | 0.005537 | -0.189616 | false | [
"sulfide"
] | null |
mp-726151 | [
"N",
"Cl"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
17,
17,
17,
17
] | 20 | 2 | [
[
0.8151494860649109,
0.5412020087242126,
0.7249984741210938
],
[
0.3173285126686096,
0.9586529731750488,
0.7726954817771912
],
[
0.18485049903392792,
0.04120200127363205,
0.27500149607658386
],
[
0.6826714873313904,
0.4586530029773712,
0.22730450332164764... | {
"a": 6.46824312210083,
"b": 7.486505508422852,
"c": 6.821963787078857,
"alpha": 90,
"beta": 90.44392395019531,
"gamma": 90
} | 4 | N4Cl | general_inorganic | false | null | 0.234 | 0.360841 | 0.360841 | false | [
"halide"
] | null |
mp-726170 | [
"F",
"Rb"
] | [
37,
37,
37,
37,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.0712990015745163,
0.767753005027771,
0.6292750239372253
],
[
0.3966740071773529,
0.7369289994239807,
0.12389100342988968
],
[
0.9287009835243225,
0.267753005027771,
0.37072500586509705
],
[
0.6033260226249695,
0.2369289994239807,
0.8761090040206909
]... | {
"a": 4.642841815948486,
"b": 6.8877739906311035,
"c": 9.663439750671387,
"alpha": 90,
"beta": 91.0851821899414,
"gamma": 90
} | 4 | RbF3 | general_inorganic | false | null | 2.1173 | 0 | -1.813761 | false | [
"halide"
] | null |
mp-752907 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.012978799641132355,
0.6070316433906555,
0.5638519525527954
],
[
0.4840690493583679,
0.22106704115867615,
0.11543343961238861
],
[
0.5159309506416321,
0.7210670113563538,
0.8845665454864502
],
[
0.9870212078094482,
0.10703165084123611,
0.436148017644882... | {
"a": 5.391818046569824,
"b": 9.3739013671875,
"c": 7.213771343231201,
"alpha": 90,
"beta": 90.45145416259766,
"gamma": 90
} | 4 | VF5 | general_inorganic | false | null | 3.1001 | 0.007113 | -2.833913 | false | [
"halide"
] | null |
mp-760218 | [
"F",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36 | 2 | [
[
0.8295320272445679,
0.7222110033035278,
0.025830000638961792
],
[
0.8379150032997131,
0.2513369917869568,
0.45814499258995056
],
[
0.6685569882392883,
0.2313220053911209,
0.8213779926300049
],
[
0.5552780032157898,
0.723537027835846,
0.6098030209541321
... | {
"a": 8.295784950256348,
"b": 4.754382133483887,
"c": 12.7991361618042,
"alpha": 90,
"beta": 92.58503723144531,
"gamma": 90
} | 4 | V2F7 | general_inorganic | false | null | 0.7895 | 0.089271 | -3.037554 | false | [
"halide"
] | null |
mp-760309 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36 | 2 | [
[
0.4716147780418396,
0.7457207441329956,
0.3905903100967407
],
[
0.4191242754459381,
0.22826844453811646,
0.1783589869737625
],
[
0.08028677105903625,
0.7279649972915649,
0.8207728862762451
],
[
0.025738809257745743,
0.24723871052265167,
0.609551250934600... | {
"a": 7.186426639556885,
"b": 5.000135898590088,
"c": 12.862869262695312,
"alpha": 90,
"beta": 97.51712036132812,
"gamma": 90
} | 4 | Mn2F7 | general_inorganic | false | null | 0.6527 | 0.015139 | -2.545082 | false | [
"halide"
] | null |
mp-776081 | [
"O",
"K"
] | [
19,
19,
19,
19,
8,
8
] | 6 | 2 | [
[
0.9174249768257141,
0.11657100170850754,
0.037519000470638275
],
[
0.6424070000648499,
0.37120500206947327,
0.4079650044441223
],
[
0.35759299993515015,
0.8712049722671509,
0.5920349955558777
],
[
0.0825750008225441,
0.6165710091590881,
0.962481021881103... | {
"a": 4.107964038848877,
"b": 7.989771842956543,
"c": 4.342601776123047,
"alpha": 90,
"beta": 111.92670440673828,
"gamma": 90
} | 4 | K2O | general_inorganic | false | null | 1.7426 | 0.088217 | -1.145661 | false | [
"oxide"
] | null |
mp-850411 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.1573300063610077,
0.014186999760568142,
0.1149505004286766
],
[
0.26091399788856506,
0.4603919982910156,
0.9803785085678101
],
[
0.591871976852417,
0.5232340097427368,
0.1438405066728592
],
[
0.4081279933452606,
0.02323400042951107,
0.856159508228302
... | {
"a": 6.2497124671936035,
"b": 5.7183403968811035,
"c": 11.176337242126465,
"alpha": 90,
"beta": 97.48058319091797,
"gamma": 90
} | 4 | Fe7S8 | hard_negative | false | null | 0 | 0.162982 | -0.612466 | true | [
"sulfide",
"metallic"
] | null |
mp-1014342 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.5036590099334717,
0.16603900492191315,
0.5612819790840149
],
[
0.0036589999217540026,
0.33396100997924805,
0.4387179911136627
],
[
0.5036590099334717,
0.16603900492191315,
0.9387180209159851
],
[
0.0036589999217540026,
0.33396100997924805,
0.0612820014... | {
"a": 5.626220226287842,
"b": 9.80780029296875,
"c": 9.123717308044434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | CrN2 | hard_negative | false | null | 0 | 0.345645 | -0.153813 | true | [
"metallic"
] | null |
mp-1075502 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44 | 2 | [
[
0.5871229767799377,
0.3781140148639679,
0.75
],
[
0.08712299913167953,
0.1218860000371933,
0.25
],
[
0.32656151056289673,
0.0538255013525486,
0.75
],
[
0.44400501251220703,
0.15333600342273712,
0.75
],
[
0.45471349358558655,
0.304656505584716... | {
"a": 5.958906173706055,
"b": 29.96166229248047,
"c": 4.457212924957275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | Mg5Si6 | hard_negative | false | null | 0 | 0.246992 | 0.172947 | true | [
"metallic"
] | null |
mp-1079230 | [
"H",
"Sn"
] | [
50,
50,
50,
50,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 2 | [
[
0.9090269804000854,
0,
0.5
],
[
0.9090269804000854,
0,
0
],
[
0.40902701020240784,
0.5,
0.5
],
[
0.40902701020240784,
0.5,
0
],
[
0.4810740053653717,
0.893667995929718,
0.25
],
[
0.4810740053653717,
0.10633199661970139,
0.... | {
"a": 4.019989967346191,
"b": 6.535284042358398,
"c": 8.276032447814941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | SnH4 | hard_negative | false | null | 0 | 0.389617 | 0.389617 | true | [
"metallic"
] | null |
mp-1404786 | [
"N",
"Co"
] | [
27,
27,
27,
27,
7,
7,
7,
7
] | 8 | 2 | [
[
0.5010319948196411,
0.9879189729690552,
0.75
],
[
0.5010319948196411,
0.01208100002259016,
0.25
],
[
0.0010319999419152737,
0.48791900277137756,
0.75
],
[
0.0010319999419152737,
0.5120810270309448,
0.25
],
[
0.2542940080165863,
0.754242002964... | {
"a": 4.759880065917969,
"b": 4.76704216003418,
"c": 4.766180992126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | CoN | hard_negative | false | null | 0 | 0.917878 | 0.917878 | true | [
"metallic"
] | null |
mp-1424734 | [
"N",
"Ag"
] | [
47,
47,
47,
47,
7,
7,
7,
7
] | 8 | 2 | [
[
0.5041145086288452,
0.006474500056356192,
0.75
],
[
0.5041145086288452,
0.993525505065918,
0.25
],
[
0.004114499781280756,
0.506474494934082,
0.75
],
[
0.004114499781280756,
0.49352550506591797,
0.25
],
[
0.2586989998817444,
0.743750989437103... | {
"a": 5.392573833465576,
"b": 5.4111199378967285,
"c": 5.776628017425537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | AgN | hard_negative | false | null | 0 | 1.919619 | 1.919619 | true | [
"metallic"
] | null |
mp-1425089 | [
"N",
"Cu"
] | [
29,
29,
29,
29,
7,
7,
7,
7
] | 8 | 2 | [
[
0.49860548973083496,
0.004727500025182962,
0.75
],
[
0.49860548973083496,
0.9952725172042847,
0.25
],
[
0.998605489730835,
0.5047274827957153,
0.75
],
[
0.998605489730835,
0.4952724874019623,
0.25
],
[
0.24627749621868134,
0.24291150271892548... | {
"a": 4.8771538734436035,
"b": 4.877202033996582,
"c": 5.184350967407227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | CuN | hard_negative | false | null | 0 | 1.329272 | 1.329272 | true | [
"metallic"
] | null |
mp-1880 | [
"F",
"Sb"
] | [
51,
51,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.5004814863204956,
0.7059820890426636,
0.75
],
[
0.5004814863204956,
0.2940179109573364,
0.25
],
[
0.0004814600106328726,
0.20598207414150238,
0.75
],
[
0.0004814600106328726,
0.7940179109573364,
0.25
],
[
0.6424779891967773,
0.9603089690208... | {
"a": 4.818090438842773,
"b": 7.283968925476074,
"c": 7.137277126312256,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | SbF3 | general_inorganic | false | null | 4.4396 | 0 | -2.685827 | false | [
"halide"
] | null |
mp-2757308 | [
"V",
"Br"
] | [
23,
23,
23,
23,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.9983725547790527,
0.664985716342926,
0.25
],
[
0.9983725547790527,
0.335014283657074,
0.75
],
[
0.49837255477905273,
0.16498570144176483,
0.25
],
[
0.49837255477905273,
0.835014283657074,
0.75
],
[
0.0039024800062179565,
0.7793318033218384,... | {
"a": 10.007120132446289,
"b": 16.961000442504883,
"c": 3.390045166015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | VBr3 | general_inorganic | false | null | 0.6834 | 0 | -1.039139 | false | [
"halide"
] | null |
mp-510421 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.49149811267852783,
0.09845490008592606,
0.75
],
[
0.9914981126785278,
0.40154510736465454,
0.25
],
[
0.9914981126785278,
0.5984548926353455,
0.75
],
[
0.49149811267852783,
0.9015451073646545,
0.25
],
[
0.32483866810798645,
0.390832275152206... | {
"a": 4.716873645782471,
"b": 8.554952621459961,
"c": 5.705048561096191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | CrO3 | general_inorganic | false | null | 2.2699 | 0.046169 | -1.511207 | false | [
"oxide"
] | null |
mp-554573 | [
"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 | [
[
0.504455029964447,
0.1642184555530548,
0.9373290538787842
],
[
0.004455024842172861,
0.3357815444469452,
0.4373290538787842
],
[
0.504455029964447,
0.1642184555530548,
0.5626709461212158
],
[
0.004455024842172861,
0.3357815444469452,
0.06267093867063522
... | {
"a": 4.96203088760376,
"b": 8.808675765991211,
"c": 8.277059555053711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | SiO2 | general_inorganic | false | null | 5.6155 | 0.007466 | -3.265365 | false | [
"oxide",
"silicate"
] | null |
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