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-1016225 | [
"Mg",
"Cr"
] | [
12,
12,
12,
24
] | 4 | 2 | [
[
0,
0,
0.6626893281936646
],
[
0,
0.5,
0.32942765951156616
],
[
0.5,
0.5,
0.8407884836196899
],
[
0.5,
0,
0.16709449887275696
]
] | {
"a": 3.096858501434326,
"b": 4.974456787109375,
"c": 5.3503007888793945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Cr | hard_negative | false | null | 0 | 0.316859 | 0.316859 | true | [
"metallic"
] | null |
mp-1016226 | [
"Mg",
"Rb"
] | [
37,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0.1333789974451065
],
[
0.5,
0,
0.6530619859695435
],
[
0.5,
0.5,
0.43987300992012024
],
[
0,
0.5,
0.7736859917640686
]
] | {
"a": 3.332474946975708,
"b": 5.219821929931641,
"c": 7.971049785614014,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | RbMg3 | hard_negative | false | null | 0 | 0.258726 | 0.258726 | true | [
"metallic"
] | null |
mp-1016228 | [
"Mg",
"Co"
] | [
12,
12,
12,
27
] | 4 | 2 | [
[
0,
0,
0.6699590086936951
],
[
0,
0.5,
0.31536000967025757
],
[
0.5,
0.5,
0.8524289727210999
],
[
0.5,
0,
0.16225099563598633
]
] | {
"a": 3.0454928874969482,
"b": 4.602405071258545,
"c": 5.030919075012207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Co | hard_negative | false | null | 0 | 0.226264 | 0.226264 | true | [
"metallic"
] | null |
mp-1016229 | [
"Mg",
"Ni"
] | [
12,
12,
12,
28
] | 4 | 2 | [
[
0,
0,
0.673412024974823
],
[
0,
0.5,
0.3148050010204315
],
[
0.5,
0.5,
0.843982994556427
],
[
0.5,
0,
0.16779999434947968
]
] | {
"a": 3.1005859375,
"b": 4.655794143676758,
"c": 5.002371788024902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Ni | hard_negative | false | null | 0 | 0.181418 | 0.066643 | true | [
"metallic"
] | null |
mp-1016231 | [
"Mg",
"Cs"
] | [
55,
12,
12,
12
] | 4 | 2 | [
[
0.5,
0,
0.13759300112724304
],
[
0,
0,
0.6641889810562134
],
[
0,
0.5,
0.449180006980896
],
[
0.5,
0.5,
0.7490379810333252
]
] | {
"a": 3.7526040077209473,
"b": 4.9007568359375,
"c": 8.434516906738281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | CsMg3 | hard_negative | false | null | 0 | 0.276177 | 0.276177 | true | [
"metallic"
] | null |
mp-1016233 | [
"Mg",
"Al"
] | [
12,
12,
12,
13
] | 4 | 2 | [
[
0,
0,
0.6687756180763245
],
[
0,
0.5,
0.32565245032310486
],
[
0.5,
0.5,
0.837814450263977
],
[
0.5,
0,
0.16775649785995483
]
] | {
"a": 3.1457085609436035,
"b": 4.8904571533203125,
"c": 5.340193271636963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Al | hard_negative | false | null | 0 | 0.055966 | 0.050328 | true | [
"metallic"
] | null |
mp-1016234 | [
"Mg",
"Bi"
] | [
12,
12,
12,
83
] | 4 | 2 | [
[
0,
0,
0.6677550077438354
],
[
0,
0.5,
0.33883899450302124
],
[
0.5,
0.5,
0.8275650143623352
],
[
0.5,
0,
0.1658419966697693
]
] | {
"a": 3.396224021911621,
"b": 5.312504768371582,
"c": 5.610980987548828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Bi | hard_negative | false | null | 0 | 0.106248 | -0.005418 | true | [
"metallic"
] | null |
mp-1016235 | [
"Mg",
"Ca"
] | [
20,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0.17339900135993958
],
[
0.5,
0,
0.6631320118904114
],
[
0.5,
0.5,
0.34401100873947144
],
[
0,
0.5,
0.8194569945335388
]
] | {
"a": 3.52927303314209,
"b": 5.374360084533691,
"c": 5.797461032867432,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | CaMg3 | hard_negative | false | null | 0 | 0.108876 | 0.020752 | true | [
"metallic"
] | null |
mp-1016236 | [
"Mg",
"Sb"
] | [
12,
12,
12,
51
] | 4 | 2 | [
[
0,
0,
0.6675390005111694
],
[
0,
0.5,
0.3349420130252838
],
[
0.5,
0.5,
0.8317930102348328
],
[
0.5,
0,
0.16572600603103638
]
] | {
"a": 3.2845261096954346,
"b": 5.218539237976074,
"c": 5.524086952209473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Sb | hard_negative | false | null | 0 | 0.180852 | -0.08673 | true | [
"metallic"
] | null |
mp-1016237 | [
"Mg",
"Cd"
] | [
12,
12,
12,
48
] | 4 | 2 | [
[
0,
0,
0.6692504286766052
],
[
0,
0.5,
0.3304280936717987
],
[
0.5,
0.5,
0.8332371115684509
],
[
0.5,
0,
0.16708539426326752
]
] | {
"a": 3.2061800956726074,
"b": 5.028388500213623,
"c": 5.349426746368408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Cd | hard_negative | false | null | 0 | 0.023521 | -0.027347 | true | [
"metallic"
] | null |
mp-1016238 | [
"Mg",
"Sn"
] | [
12,
12,
12,
50
] | 4 | 2 | [
[
0,
0,
0.6669930219650269
],
[
0,
0.5,
0.33351999521255493
],
[
0.5,
0.5,
0.8331720232963562
],
[
0.5,
0,
0.16631600260734558
]
] | {
"a": 3.3158040046691895,
"b": 5.18597412109375,
"c": 5.4410600662231445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Sn | hard_negative | false | null | 0 | 0.07793 | -0.047394 | true | [
"metallic"
] | null |
mp-1016239 | [
"Mg",
"Hf"
] | [
72,
12,
12,
12
] | 4 | 2 | [
[
0.5,
0,
0.15988199412822723
],
[
0,
0,
0.6580849885940552
],
[
0,
0.5,
0.33285000920295715
],
[
0.5,
0.5,
0.8491830229759216
]
] | {
"a": 3.0257339477539062,
"b": 5.089323043823242,
"c": 5.793508052825928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | HfMg3 | hard_negative | false | null | 0 | 0.1943 | 0.1943 | true | [
"metallic"
] | null |
mp-1016241 | [
"Mg",
"Mn"
] | [
12,
12,
12,
25
] | 4 | 2 | [
[
0.5,
0,
0.6661540269851685
],
[
0.5,
0.5,
0.323852002620697
],
[
0,
0.5,
0.8422769904136658
],
[
0,
0,
0.16771599650382996
]
] | {
"a": 3.0951430797576904,
"b": 4.900467872619629,
"c": 5.301453113555908,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Mn | hard_negative | false | null | 0 | 0.216724 | 0.216724 | true | [
"metallic"
] | null |
mp-1016242 | [
"Mg",
"Ti"
] | [
12,
12,
12,
22
] | 4 | 2 | [
[
0,
0,
0.6637449860572815
],
[
0,
0.5,
0.32300299406051636
],
[
0.5,
0.5,
0.8459569811820984
],
[
0.5,
0,
0.16729499399662018
]
] | {
"a": 3.06740403175354,
"b": 5.04957389831543,
"c": 5.474637031555176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Ti | hard_negative | false | null | 0 | 0.200187 | 0.200187 | true | [
"metallic"
] | null |
mp-1016243 | [
"Mg",
"Zn"
] | [
12,
12,
12,
30
] | 4 | 2 | [
[
0,
0,
0.6743506193161011
],
[
0,
0.5,
0.32010146975517273
],
[
0.5,
0.5,
0.8354116678237915
],
[
0.5,
0,
0.1701362133026123
]
] | {
"a": 3.170619487762451,
"b": 4.835576057434082,
"c": 5.171157360076904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Zn | hard_negative | false | null | 0 | 0.068352 | 0.015225 | true | [
"metallic"
] | null |
mp-1016250 | [
"B",
"Mg"
] | [
12,
12,
12,
5
] | 4 | 2 | [
[
0,
0,
0.7114779949188232
],
[
0,
0.5,
0.3062880039215088
],
[
0.5,
0.5,
0.8513259887695312
],
[
0.5,
0,
0.13090799748897552
]
] | {
"a": 3.2841761112213135,
"b": 4.290501117706299,
"c": 4.922924041748047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3B | hard_negative | false | null | 0 | 0.655996 | 0.590032 | true | [
"metallic"
] | null |
mp-1016254 | [
"Mg",
"Ce"
] | [
58,
12,
12,
12
] | 4 | 2 | [
[
0.5,
0,
0.15494200587272644
],
[
0,
0,
0.6528570055961609
],
[
0,
0.5,
0.36075401306152344
],
[
0.5,
0.5,
0.8314480185508728
]
] | {
"a": 3.132934093475342,
"b": 5.312911033630371,
"c": 6.225465774536133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | CeMg3 | hard_negative | false | null | 0 | 0.11283 | 0.058241 | true | [
"metallic"
] | null |
mp-1016257 | [
"Mg",
"W"
] | [
12,
12,
12,
74
] | 4 | 2 | [
[
0,
0,
0.6543819904327393
],
[
0,
0.5,
0.326867014169693
],
[
0.5,
0.5,
0.8650950193405151
],
[
0.5,
0,
0.153657004237175
]
] | {
"a": 2.8549509048461914,
"b": 4.914684772491455,
"c": 5.3942341804504395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3W | hard_negative | false | null | 0 | 0.448102 | 0.448102 | true | [
"metallic"
] | null |
mp-1016260 | [
"Mg",
"Fe"
] | [
12,
12,
12,
26
] | 4 | 2 | [
[
0.5,
0,
0.6631730198860168
],
[
0.5,
0.5,
0.3201740086078644
],
[
0,
0.5,
0.8578410148620605
],
[
0,
0,
0.1588129997253418
]
] | {
"a": 2.9333910942077637,
"b": 4.669568061828613,
"c": 5.148821830749512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Fe | hard_negative | false | null | 0 | 0.283999 | 0.283999 | true | [
"metallic"
] | null |
mp-1016263 | [
"Mg",
"V"
] | [
12,
12,
12,
23
] | 4 | 2 | [
[
0,
0,
0.6565260291099548
],
[
0,
0.5,
0.33320099115371704
],
[
0.5,
0.5,
0.8525069952011108
],
[
0.5,
0,
0.1577650010585785
]
] | {
"a": 2.9978508949279785,
"b": 4.983641147613525,
"c": 5.4385151863098145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3V | hard_negative | false | null | 0 | 0.332123 | 0.332123 | true | [
"metallic"
] | null |
mp-1016283 | [
"Mg",
"Sr"
] | [
38,
12,
12,
12
] | 4 | 2 | [
[
0.5,
0,
0.16173900663852692
],
[
0,
0,
0.6563310027122498
],
[
0,
0.5,
0.37338200211524963
],
[
0.5,
0.5,
0.8085479736328125
]
] | {
"a": 3.48191499710083,
"b": 5.4448418617248535,
"c": 6.303415775299072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | SrMg3 | hard_negative | false | null | 0 | 0.163065 | 0.086132 | true | [
"metallic"
] | null |
mp-1016287 | [
"Mg",
"K"
] | [
19,
12,
12,
12
] | 4 | 2 | [
[
0.5,
0,
0.14013700187206268
],
[
0,
0,
0.6488490104675293
],
[
0,
0.5,
0.41638699173927307
],
[
0.5,
0.5,
0.7946270108222961
]
] | {
"a": 3.2419381141662598,
"b": 5.270289897918701,
"c": 7.2785258293151855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | KMg3 | hard_negative | false | null | 0 | 0.20352 | 0.20352 | true | [
"metallic"
] | null |
mp-1038985 | [
"Mg",
"Ca"
] | [
20,
20,
20,
12
] | 4 | 2 | [
[
0,
0,
0.990825355052948
],
[
0.5,
0,
0.4768064022064209
],
[
0.5,
0.5,
0.8552924394607544
],
[
0,
0.5,
0.34374284744262695
]
] | {
"a": 3.9605095386505127,
"b": 6.041319370269775,
"c": 6.260844707489014,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Ca3Mg | hard_negative | false | null | 0 | 0.076551 | 0.032489 | true | [
"metallic"
] | null |
mp-1038988 | [
"Mg",
"Ce"
] | [
58,
58,
58,
12
] | 4 | 2 | [
[
0,
0,
0.99959397315979
],
[
0.5,
0,
0.48962700366973877
],
[
0.5,
0.5,
0.8463159799575806
],
[
0,
0.5,
0.3311290144920349
]
] | {
"a": 3.2540249824523926,
"b": 5.491522789001465,
"c": 5.938444137573242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Ce3Mg | hard_negative | false | null | 0 | 0.088351 | 0.070155 | true | [
"metallic"
] | null |
mp-1059094 | [
"Ga",
"As"
] | [
31,
33
] | 2 | 2 | [
[
0,
0.649387001991272,
0.5
],
[
0,
0.0006130000110715628,
0
]
] | {
"a": 2.675062894821167,
"b": 2.8220999240875244,
"c": 5.269477844238281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | GaAs | hard_negative | false | null | 0 | 0.444522 | -0.001756 | true | [
"metallic"
] | null |
mp-1068462 | [
"S",
"La"
] | [
57,
57,
16,
16
] | 4 | 2 | [
[
0.9998229742050171,
0,
0.6737139821052551
],
[
0.9998229742050171,
0,
0.3262859880924225
],
[
0.9943770170211792,
0,
0.6994829773902893
],
[
0.9943770170211792,
0,
0.3005169928073883
]
] | {
"a": 12.780278205871582,
"b": 12.847577095031738,
"c": 90.95346069335938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | LaS | general_inorganic | false | null | 0.6296 | 2.668878 | 0.238466 | false | [
"sulfide"
] | null |
mp-1073367 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0.9212430119514465,
0
],
[
0,
0.20746800303459167,
0.5
],
[
0,
0.4351699948310852,
0.235275000333786
],
[
0,
0.4351699948310852,
0.7647250294685364
],
[
0.5,
0.25523701310157776,
0
],
[
0.5,
0.548367977142334,
0.5
],
... | {
"a": 2.7803781032562256,
"b": 7.734189033508301,
"c": 9.174702644348145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgSi2 | hard_negative | false | null | 0 | 0.304476 | 0.250177 | true | [
"metallic"
] | null |
mp-1079046 | [
"B",
"C"
] | [
5,
6,
6,
6,
6,
6,
6,
6
] | 8 | 2 | [
[
0.5,
0.3427630066871643,
0.5
],
[
0.5,
0.10144399851560593,
0.2414810061454773
],
[
0.5,
0.10144399851560593,
0.7585189938545227
],
[
0,
0.6389099955558777,
0.5
],
[
0,
0.5982040166854858,
0
],
[
0.5,
0.3554140031337738,
0... | {
"a": 2.512608051300049,
"b": 3.6903789043426514,
"c": 5.12245512008667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | BC7 | hard_negative | false | null | 0 | 0.247442 | 0.22704 | true | [
"metallic"
] | null |
mp-1094263 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0.46731799840927124,
0.2412710040807724
],
[
0,
0.9625369906425476,
0.5
],
[
0,
0.46731799840927124,
0.7587289810180664
],
[
0.5,
0.3707579970359802,
0.5
],
[
0,
0.9667890071868896,
0
],
[
0.5,
0.3708209991455078,
0
]... | {
"a": 5.294340133666992,
"b": 5.3952460289001465,
"c": 6.5368428230285645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | ZrSn | hard_negative | false | null | 0 | 0.301717 | -0.300426 | true | [
"metallic"
] | null |
mp-1094390 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22
] | 8 | 2 | [
[
0,
0.49808698892593384,
0.23411400616168976
],
[
0,
0.9801849722862244,
0.5
],
[
0,
0.49808698892593384,
0.7658860087394714
],
[
0.5,
0.3405570089817047,
0.5
],
[
0,
0.9940959811210632,
0
],
[
0.5,
0.3144170045852661,
0
... | {
"a": 4.836504936218262,
"b": 5.242163181304932,
"c": 6.2106451988220215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgTi | hard_negative | false | null | 0 | 0.189289 | 0.189289 | true | [
"metallic"
] | null |
mp-1094741 | [
"Mg",
"Zn"
] | [
12,
30,
30,
30
] | 4 | 2 | [
[
0,
0.5,
0.3353250026702881
],
[
0,
0,
0.9967460036277771
],
[
0.5,
0,
0.5036069750785828
],
[
0.5,
0.5,
0.8309879899024963
]
] | {
"a": 2.9015960693359375,
"b": 4.675775051116943,
"c": 4.882361888885498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgZn3 | hard_negative | false | null | 0 | 0.085816 | -0.013158 | true | [
"metallic"
] | null |
mp-1094759 | [
"Mg",
"La"
] | [
57,
57,
57,
12
] | 4 | 2 | [
[
0,
0,
0.009967979975044727
],
[
0.5,
0,
0.4508308470249176
],
[
0.5,
0.5,
0.8632715344429016
],
[
0,
0.5,
0.34259462356567383
]
] | {
"a": 3.7816429138183594,
"b": 5.795417308807373,
"c": 6.112013339996338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | La3Mg | hard_negative | false | null | 0 | 0.048343 | -0.002059 | true | [
"metallic"
] | null |
mp-1094851 | [
"Mg",
"Cd"
] | [
12,
48,
48,
48
] | 4 | 2 | [
[
0,
0.5,
0.33456000685691833
],
[
0,
0,
0.004033680073916912
],
[
0.5,
0,
0.498038113117218
],
[
0.5,
0.5,
0.8300352096557617
]
] | {
"a": 3.228720188140869,
"b": 4.969993591308594,
"c": 5.3042707443237305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgCd3 | hard_negative | false | null | 0 | 0.031837 | -0.015479 | true | [
"metallic"
] | null |
mp-1094905 | [
"Mg",
"Ti"
] | [
12,
22,
22,
22
] | 4 | 2 | [
[
0,
0.5,
0.322611004114151
],
[
0,
0,
0.9843320250511169
],
[
0.5,
0,
0.5301780104637146
],
[
0.5,
0.5,
0.8295450210571289
]
] | {
"a": 2.856700897216797,
"b": 4.858782768249512,
"c": 5.279634952545166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgTi3 | hard_negative | false | null | 0 | 0.148282 | 0.148282 | true | [
"metallic"
] | null |
mp-1094950 | [
"Mg",
"Ga"
] | [
12,
31,
31,
31
] | 4 | 2 | [
[
0,
0.5,
0.33750590682029724
],
[
0,
0,
0.9898803234100342
],
[
0.5,
0,
0.5007755160331726
],
[
0.5,
0.5,
0.8385032415390015
]
] | {
"a": 3.0053188800811768,
"b": 4.887513637542725,
"c": 4.9386420249938965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgGa3 | hard_negative | false | null | 0 | 0.054287 | -0.046929 | true | [
"metallic"
] | null |
mp-1094968 | [
"Mg",
"Y"
] | [
39,
39,
39,
12
] | 4 | 2 | [
[
0,
0,
0.004624629858881235
],
[
0.5,
0,
0.4896310567855835
],
[
0.5,
0.5,
0.8421194553375244
],
[
0,
0.5,
0.3302898406982422
]
] | {
"a": 3.577455997467041,
"b": 5.69059419631958,
"c": 6.116278648376465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Y3Mg | hard_negative | false | null | 0 | 0.116187 | 0.078998 | true | [
"metallic"
] | null |
mp-1094976 | [
"Mg",
"Sr"
] | [
38,
38,
38,
12
] | 4 | 2 | [
[
0,
0,
0.004412999842315912
],
[
0.5,
0,
0.4843760132789612
],
[
0.5,
0.5,
0.841763973236084
],
[
0,
0.5,
0.33611300587654114
]
] | {
"a": 4.218553066253662,
"b": 6.361669063568115,
"c": 6.814877033233643,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Sr3Mg | hard_negative | false | null | 0 | 0.104092 | 0.070282 | true | [
"metallic"
] | null |
mp-1094988 | [
"Mg",
"Sn"
] | [
12,
50,
50,
50
] | 4 | 2 | [
[
0,
0.6638219952583313,
0.5
],
[
0,
0.9936699867248535,
0
],
[
0.5,
0.505649983882904,
0
],
[
0.5,
0.17019200325012207,
0.5
]
] | {
"a": 3.3386900424957275,
"b": 5.58613920211792,
"c": 5.602334022521973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgSn3 | hard_negative | false | null | 0 | 0.085337 | 0.022675 | true | [
"metallic"
] | null |
mp-1100824 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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,... | 72 | 2 | [
[
0.5,
0,
0.8322349786758423
],
[
0.5,
0,
0.7527350187301636
],
[
0.5,
0,
0.6738269925117493
],
[
0.5,
0,
0.5959290266036987
],
[
0.5,
0,
0.5195599794387817
],
[
0.5,
0,
0.44287100434303284
],
[
0.5,
0,
0.365... | {
"a": 3.616131067276001,
"b": 3.670262098312378,
"c": 67.4869613647461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | ZrO2 | hard_negative | false | null | 0 | 0.605742 | -3.207875 | true | [
"oxide",
"metallic"
] | null |
mp-1184335 | [
"Mg",
"Eu"
] | [
63,
63,
63,
12
] | 4 | 2 | [
[
0,
0,
0.9881349802017212
],
[
0.5,
0,
0.47606000304222107
],
[
0.5,
0.5,
0.8501420021057129
],
[
0,
0.5,
0.35232898592948914
]
] | {
"a": 3.9696381092071533,
"b": 6.044809818267822,
"c": 6.209441184997559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Eu3Mg | hard_negative | false | null | 0 | 0.071848 | 0.039638 | true | [
"metallic"
] | null |
mp-1185881 | [
"Mg",
"Hg"
] | [
12,
80,
80,
80
] | 4 | 2 | [
[
0,
0.5,
0.3334279954433441
],
[
0.5,
0,
0.491995632648468
],
[
0,
0,
0.005085240118205547
],
[
0.5,
0.5,
0.8361561894416809
]
] | {
"a": 3.4518063068389893,
"b": 5.083503723144531,
"c": 5.212037563323975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgHg3 | hard_negative | false | null | 0 | 0.055391 | -0.043223 | true | [
"metallic"
] | null |
mp-1185949 | [
"Mg",
"S"
] | [
12,
16,
16,
16
] | 4 | 2 | [
[
0.1098351925611496,
0,
0.5
],
[
0.5568638443946838,
0.5,
0
],
[
0.34525176882743835,
0,
0
],
[
0.6547202467918396,
0.5,
0.5
]
] | {
"a": 3.6644349098205566,
"b": 4.2306342124938965,
"c": 4.830445766448975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgS3 | hard_negative | false | null | 0 | 0.106064 | -0.759767 | true | [
"sulfide",
"metallic"
] | null |
mp-1217027 | [
"Al",
"Ti"
] | [
22,
13,
13,
13
] | 4 | 2 | [
[
0,
0.5,
0.16591599583625793
],
[
0.5,
0.5,
0.6672710180282593
],
[
0.5,
0,
0.3309119939804077
],
[
0,
0,
0.8359000086784363
]
] | {
"a": 2.839677095413208,
"b": 4.6812639236450195,
"c": 4.900742053985596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | TiAl3 | hard_negative | false | null | 0 | 0.155202 | -0.278688 | true | [
"metallic"
] | null |
mp-1217255 | [
"Ti",
"Sb"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
51,
51,
51
] | 16 | 2 | [
[
0.5,
0,
0.18017974495887756
],
[
0.5,
0.5,
0.6784420609474182
],
[
0.5,
0.7369869351387024,
0.4209161698818207
],
[
0.5,
0.2447003573179245,
0.9362764358520508
],
[
0.5,
0.2630130648612976,
0.4209161698818207
],
[
0.5,
0.75529... | {
"a": 4.753170490264893,
"b": 5.695700645446777,
"c": 10.455827713012695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Ti13Sb3 | hard_negative | false | null | 0 | 0.050315 | -0.274102 | true | [
"metallic"
] | null |
mp-1217515 | [
"Ti",
"Pb"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
82,
82,
82
] | 16 | 2 | [
[
0.5,
0.5,
0.3325263261795044
],
[
0.5,
0,
0.8504937291145325
],
[
0.5,
0.7409048676490784,
0.0871775671839714
],
[
0.5,
0.26083171367645264,
0.5767841339111328
],
[
0.5,
0.25909513235092163,
0.0871775671839714
],
[
0.5,
0.7391... | {
"a": 4.793205738067627,
"b": 5.994389533996582,
"c": 10.292366981506348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Ti13Pb3 | hard_negative | false | null | 0 | 0.006348 | -0.069967 | true | [
"metallic"
] | null |
mp-1220187 | [
"Si",
"Nd"
] | [
60,
60,
60,
60,
14,
14,
14,
14,
14,
14,
14
] | 11 | 2 | [
[
0,
0,
0.6256241798400879
],
[
0.5,
0.5,
0.1260833442211151
],
[
0.5,
0,
0.8748709559440613
],
[
0,
0.5,
0.37403765320777893
],
[
0.5,
0.5,
0.6972612142562866
],
[
0,
0,
0.21034009754657745
],
[
0,
0.5,
0.78... | {
"a": 4.0994791984558105,
"b": 4.242602348327637,
"c": 13.839966773986816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Nd4Si7 | hard_negative | false | null | 0 | 0.007644 | -0.664426 | true | [
"metallic"
] | null |
mp-1220502 | [
"Nb",
"Ir"
] | [
41,
41,
41,
41,
41,
77,
77,
77,
77,
77,
77,
77
] | 12 | 2 | [
[
0,
0.308243989944458,
0.34046199917793274
],
[
0,
0.6700050234794617,
0.16612400114536285
],
[
0,
0.308243989944458,
0.6595379710197449
],
[
0,
0.6700050234794617,
0.8338760137557983
],
[
0,
0.046682000160217285,
0
],
[
0.5,
0... | {
"a": 2.853672981262207,
"b": 4.862854957580566,
"c": 13.773935317993164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Nb5Ir7 | hard_negative | false | null | 0 | 0.079589 | -0.470856 | true | [
"metallic"
] | null |
mp-1220672 | [
"Ge",
"Nd"
] | [
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 17 | 2 | [
[
0,
0.5,
0.32770299911499023
],
[
0.5,
0.5,
0.836912989616394
],
[
0.5,
0.5,
0.15700900554656982
],
[
0,
0.5,
0.6745420098304749
],
[
0,
0,
0.1982470005750656
],
[
0.5,
0,
0.7177330255508423
],
[
0.5,
0,
0.2... | {
"a": 4.014474868774414,
"b": 4.148309230804443,
"c": 22.391817092895508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Nd4Ge13 | hard_negative | false | null | 0 | 0.11692 | -0.39914 | true | [
"metallic"
] | null |
mp-1221420 | [
"Mo",
"Pt"
] | [
42,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0.1584630012512207
],
[
0.5,
0.5,
0.33797499537467957
],
[
0.5,
0,
0.656466007232666
],
[
0,
0.5,
0.8470960259437561
]
] | {
"a": 2.7928690910339355,
"b": 4.564682960510254,
"c": 4.897808074951172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MoPt3 | hard_negative | false | null | 0 | 0.099378 | -0.198583 | true | [
"metallic"
] | null |
mp-1225750 | [
"Si",
"Er"
] | [
68,
68,
14,
14,
14
] | 5 | 2 | [
[
0,
0.5,
0.003451300086453557
],
[
0.5,
0.5,
0.49502575397491455
],
[
0.5,
0,
0.8141968250274658
],
[
0.5,
0,
0.15643396973609924
],
[
0,
0,
0.35889214277267456
]
] | {
"a": 3.8668832778930664,
"b": 3.9228780269622803,
"c": 6.762864112854004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Er2Si3 | hard_negative | false | null | 0 | 0.062315 | -0.647382 | true | [
"metallic"
] | null |
mp-1227268 | [
"Ge",
"Ce"
] | [
58,
58,
58,
58,
32,
32,
32,
32,
32,
32,
32
] | 11 | 2 | [
[
0,
0,
0.3767249882221222
],
[
0.5,
0.5,
0.87745201587677
],
[
0,
0.5,
0.12566499412059784
],
[
0.5,
0,
0.6229220032691956
],
[
0.5,
0.5,
0.43305501341819763
],
[
0,
0,
0.9615849852561951
],
[
0.5,
0,
0.0575... | {
"a": 4.090949058532715,
"b": 4.203674793243408,
"c": 15.035834312438965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Ce4Ge7 | hard_negative | false | null | 0 | 0.077937 | -0.588232 | true | [
"metallic"
] | null |
mp-1228682 | [
"B",
"Pd"
] | [
5,
46,
46,
46,
46
] | 5 | 2 | [
[
0.5,
0,
0.8632270097732544
],
[
0.5,
0.5,
0.8675609827041626
],
[
0,
0.5,
0.3291639983654022
],
[
0,
0,
0.6194700002670288
],
[
0.5,
0,
0.19757799804210663
]
] | {
"a": 2.8920300006866455,
"b": 4.3650078773498535,
"c": 5.8563151359558105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | BPd4 | hard_negative | false | null | 0 | 0.241954 | 0.004239 | true | [
"metallic"
] | null |
mp-19744 | [
"In",
"Sb"
] | [
49,
51
] | 2 | 2 | [
[
0,
0.9975230097770691,
0
],
[
0,
0.2524769902229309,
0.5
]
] | {
"a": 3.0414628982543945,
"b": 3.1394169330596924,
"c": 6.146850109100342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | InSb | hard_negative | false | null | 0 | 0.196328 | -0.041694 | true | [
"metallic"
] | null |
mp-2273 | [
"Ag",
"Sb"
] | [
47,
47,
47,
51
] | 4 | 2 | [
[
0.5,
0.5,
0.8308870196342468
],
[
0,
0.5,
0.3490949869155884
],
[
0.5,
0,
0.497296005487442
],
[
0,
0,
0.002722000004723668
]
] | {
"a": 3.2593650817871094,
"b": 4.8137359619140625,
"c": 5.167705059051514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Ag3Sb | hard_negative | false | null | 0 | 0.050899 | 0.050899 | true | [
"metallic"
] | null |
mp-636827 | [
"O",
"Ti"
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0.5,
0.0021210000850260258
],
[
0.5,
0,
0.9398499727249146
],
[
0.5,
0.7305430173873901,
0.03841400146484375
],
[
0,
0,
0.8531270027160645
],
[
0,
0.5,
0.847324013710022
],
[
0.5,
0.26945701241493225,
0.0384140014648437... | {
"a": 3.132702112197876,
"b": 5.744685173034668,
"c": 10.517168998718262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | TiO2 | general_inorganic | false | null | 2.7867 | 0.308577 | -3.199479 | false | [
"oxide"
] | null |
mp-755286 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.10765500366687775,
0.8350830078125
],
[
0,
0.35231301188468933,
0.5
],
[
0.5,
0.10765500366687775,
0.1649170070886612
],
[
0,
0.6790670156478882,
0
],
[
0.5,
0.8844500184059143,
0.33480900526046753
],
[
0.5,
0.884450018... | {
"a": 3.004667043685913,
"b": 3.1556899547576904,
"c": 16.47629165649414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | CrO | hard_negative | false | null | 0 | 0.171273 | -1.800884 | true | [
"oxide",
"metallic"
] | null |
mp-761151 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17 | 2 | [
[
0,
0.5,
0.07566100358963013
],
[
0,
0.5,
0.4108960032463074
],
[
0,
0.5,
0.7454550266265869
],
[
0.5,
0,
0.2431430071592331
],
[
0.5,
0,
0.5786709785461426
],
[
0.5,
0,
0.9109690189361572
],
[
0,
0,
0.13797... | {
"a": 3.6338820457458496,
"b": 3.6370530128479004,
"c": 15.778372764587402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Zr6O11 | general_inorganic | false | null | 0.371 | 0.083871 | -3.623043 | false | [
"oxide"
] | null |
mp-976139 | [
"Li",
"Mg"
] | [
3,
3,
3,
12
] | 4 | 2 | [
[
0,
0,
0.9945254921913147
],
[
0.5,
0,
0.4934036135673523
],
[
0.5,
0.5,
0.8360069990158081
],
[
0,
0.5,
0.34273090958595276
]
] | {
"a": 3.051255226135254,
"b": 5.055267333984375,
"c": 5.276943206787109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Li3Mg | hard_negative | true | 3 | 0 | 0.002104 | -0.024002 | true | [
"li",
"metallic"
] | null |
mp-1094269 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.9475020170211792,
0.07985199987888336
],
[
0,
0.008994000032544136,
0.4110899865627289
],
[
0.5,
0.37421199679374695,
0.09500300139188766
],
[
0,
0.5089939832687378,
0.5889099836349487
],
[
0,
0.4475019872188568,
0.9201480150222778
... | {
"a": 5.319826126098633,
"b": 5.481774806976318,
"c": 9.60162353515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | ZrSn | hard_negative | false | null | 0 | 0.263615 | -0.338529 | true | [
"metallic"
] | null |
mp-1094347 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0,
0.9826920032501221,
0.7464879751205444
],
[
0,
0.988224983215332,
0.0836310014128685
],
[
0.5,
0.3439520001411438,
0.7445930242538452
],
[
0,
0.4882250130176544,
0.9163690209388733
],
[
0,
0.48269200325012207,
0.2535119950771332
],
... | {
"a": 4.8826727867126465,
"b": 5.098113059997559,
"c": 9.429557800292969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | MgTi | hard_negative | false | null | 0 | 0.21319 | 0.21319 | true | [
"metallic"
] | null |
mp-1096430 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.5,
0.998526394367218,
0.5396289825439453
],
[
0.5,
0.0014736000448465347,
0.03962897136807442
],
[
0.5,
0.5088494420051575,
0.7995041012763977
],
[
0.5,
0.49115052819252014,
0.2995041012763977
],
[
0,
0.9963342547416687,
0.2349938005208... | {
"a": 5.640783309936523,
"b": 6.884036540985107,
"c": 16.471908569335938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | CeSe2 | hard_negative | false | null | 0 | 0 | -1.939128 | true | [
"metallic"
] | null |
mp-1206311 | [
"O",
"Sr"
] | [
38,
38,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.5,
0.29082098603248596,
0.007466999813914299
],
[
0.5,
0.7091789841651917,
0.5074669718742371
],
[
0.5,
0.1999409943819046,
0.6033830046653748
],
[
0.5,
0.8000590205192566,
0.10338299721479416
],
[
0,
0.8176289796829224,
0.9939529895782... | {
"a": 3.773499011993408,
"b": 4.794067859649658,
"c": 6.064004898071289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | SrO3 | general_inorganic | false | null | 0.4682 | 0.360136 | -1.293224 | false | [
"oxide"
] | null |
mp-1206587 | [
"O",
"Eu"
] | [
63,
63,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.5,
0.3743849992752075,
0.010673999786376953
],
[
0.5,
0.6256150007247925,
0.510673999786377
],
[
0.5,
0.09703999757766724,
0.6172770261764526
],
[
0.5,
0.9029600024223328,
0.11727699637413025
],
[
0,
0.9605420231819153,
0.02995299920439... | {
"a": 3.212852954864502,
"b": 4.958702087402344,
"c": 6.4881792068481445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | EuO3 | hard_negative | false | null | 0 | 0.44664 | -1.706592 | true | [
"oxide",
"metallic"
] | null |
mp-1206655 | [
"O",
"Ba"
] | [
56,
56,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.5,
0.32970499992370605,
0.9837989807128906
],
[
0.5,
0.670295000076294,
0.483799010515213
],
[
0.5,
0.16323800384998322,
0.6242700219154358
],
[
0.5,
0.836762011051178,
0.124269999563694
],
[
0,
0.8900650143623352,
0.06590600311756134
... | {
"a": 3.4724960327148438,
"b": 5.157267093658447,
"c": 7.525414943695068,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | BaO3 | hard_negative | false | null | 0 | 0.427869 | -1.20311 | true | [
"oxide",
"metallic"
] | null |
mp-1215880 | [
"As",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 52 | 2 | [
[
0.5,
0.25793999433517456,
0.4179860055446625
],
[
0.5,
0.241115003824234,
0.5828629732131958
],
[
0.5,
0.7420600056648254,
0.9179859757423401
],
[
0.5,
0.7588850259780884,
0.08286300301551819
],
[
0.5,
0.5739840269088745,
0.38066399097442... | {
"a": 3.734930992126465,
"b": 10.21268081665039,
"c": 28.800933837890625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | Zr8As5 | hard_negative | false | null | 0 | 0.091552 | -0.937083 | true | [
"metallic"
] | null |
mp-1220618 | [
"P",
"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,
41,
41,
41,
41,
41,
41,
41,
41,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 52 | 2 | [
[
0.5,
0.5832750201225281,
0.3791689872741699
],
[
0.5,
0.9200869798660278,
0.6230850219726562
],
[
0.5,
0.4167250096797943,
0.8791689872741699
],
[
0.5,
0.07991299778223038,
0.12308499962091446
],
[
0,
0.6626830101013184,
0.174965992569923... | {
"a": 3.449183940887451,
"b": 9.434123992919922,
"c": 26.682771682739258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | Nb8P5 | hard_negative | false | null | 0 | 0.094887 | -0.785356 | true | [
"metallic"
] | null |
mp-1263094 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
[
0,
0.3564760088920593,
0.8839290142059326
],
[
0.5,
0.6377639770507812,
0.39759600162506104
],
[
0,
0.15140900015830994,
0.6113510131835938
],
[
0.5,
0.8687009811401367,
0.10102400183677673
],
[
0.5,
0.1312990039587021,
0.6010239720344543... | {
"a": 5.726658821105957,
"b": 7.596811771392822,
"c": 9.260171890258789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | MgSi2 | hard_negative | false | null | 0 | 0.283882 | 0.229583 | true | [
"metallic"
] | null |
mp-1279995 | [
"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 | [
[
0.2975494861602783,
0.5,
0.8565880060195923
],
[
0.7024505138397217,
0.5,
0.3565880060195923
],
[
0.6859555244445801,
0,
0.14527800679206848
],
[
0.3140445053577423,
0,
0.6452779769897461
],
[
0.2087164968252182,
0.18027949333190918,
0.38... | {
"a": 3.06941294670105,
"b": 9.743053436279297,
"c": 9.992107391357422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | Mn3O4 | general_inorganic | false | null | 0.8312 | 0.055026 | -1.995383 | false | [
"oxide"
] | null |
mp-1284510 | [
"O",
"V"
] | [
23,
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,
0.9415969848632812,
0.8684679865837097
],
[
0,
0.44159701466560364,
0.1315319985151291
],
[
0,
0.42275598645210266,
0.6441140174865723
],
[
0,
0.922756016254425,
0.3558860123157501
],
[
0.5,
0.05921600013971329,
0.6381360292434692
],... | {
"a": 3.0166819095611572,
"b": 8.782998085021973,
"c": 10.53815746307373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | VO2 | general_inorganic | false | null | 1.3725 | 0.116822 | -2.405646 | false | [
"oxide"
] | null |
mp-1343531 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.3987239897251129,
0.34369099140167236
],
[
0.5,
0.10112900286912918,
0.8402730226516724
],
[
0,
0.8987240195274353,
0.6563090085983276
],
[
0.5,
0.6011289954185486,
0.15972700715065002
],
[
0.5,
0.551235020160675,
0.6373519897460938
... | {
"a": 3.4471919536590576,
"b": 10.594865798950195,
"c": 12.036412239074707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | BiO2 | general_inorganic | false | null | 0.5189 | 0.079097 | -1.380667 | false | [
"oxide"
] | null |
mp-27411 | [
"P",
"Tl"
] | [
81,
81,
81,
81,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 2 | [
[
0.5,
0.026638010516762733,
0.3415991961956024
],
[
0.5,
0.9733619689941406,
0.8415992259979248
],
[
0,
0.7770776152610779,
0.5008173584938049
],
[
0,
0.22292236983776093,
0.0008173499954864383
],
[
0.5,
0.3541452884674072,
0.0432626195251... | {
"a": 6.499470233917236,
"b": 7.125340461730957,
"c": 12.305501937866211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | TlP5 | general_inorganic | false | null | 1.1849 | 0 | -0.044325 | false | null | null |
mp-559545 | [
"O",
"Se"
] | [
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5071191787719727,
0.5,
0.7501134276390076
],
[
0.9718577861785889,
0.5,
0.0021664900705218315
],
[
0.10902830958366394,
0,
0.1899961233139038
],
[
0.3466036021709442,
0,
0.938183605670929
],
[
0.8909716606140137,
0,
0.6899961233139038
... | {
"a": 4.501145362854004,
"b": 5.097790241241455,
"c": 15.101529121398926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | SeO2 | general_inorganic | false | null | 3.4417 | 0.00908 | -1.145064 | false | [
"oxide"
] | null |
mp-560030 | [
"F",
"Ca"
] | [
20,
20,
9,
9,
9,
9
] | 6 | 2 | [
[
0,
0.1449670046567917,
0.7019109725952148
],
[
0,
0.8550329804420471,
0.20191100239753723
],
[
0.5,
0.08963499963283539,
0.9800810217857361
],
[
0,
0.6331800222396851,
0.8510079979896545
],
[
0,
0.36682000756263733,
0.35100799798965454
... | {
"a": 3.5325019359588623,
"b": 4.167438983917236,
"c": 5.97777795791626,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | CaF2 | general_inorganic | false | null | 6.2538 | 0.18233 | -4.039924 | false | [
"halide"
] | null |
mp-715275 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.6748909950256348,
0.13793300092220306,
0.5
],
[
0.7209619879722595,
0.3655779957771301,
0
],
[
0.2790380120277405,
0.8655779957771301,
0
],
[
0.32510900497436523,
0.6379330158233643,
0.5
],
[
0.7711849808692932,
0.8814629912376404,
0.32... | {
"a": 2.9558160305023193,
"b": 9.795448303222656,
"c": 10.005483627319336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | Fe3O4 | general_inorganic | false | null | 0.6628 | 0.111368 | -1.531274 | false | [
"oxide"
] | null |
mp-1078944 | [
"S",
"Pb"
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | 8 | 2 | [
[
0.3053719997406006,
0.0008989999769255519,
0.25
],
[
0.6946280002593994,
0.0008989999769255519,
0.75
],
[
0.16439999639987946,
0.54653400182724,
0.75
],
[
0.8356000185012817,
0.54653400182724,
0.25
],
[
0,
0.8603829741477966,
0
],
[
... | {
"a": 6.145872116088867,
"b": 6.277371883392334,
"c": 7.003867149353027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 28 | PbS | general_inorganic | false | null | 1.1332 | 0.169362 | -0.614688 | false | [
"sulfide"
] | null |
mp-1095646 | [
"H",
"W"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
74,
74
] | 12 | 2 | [
[
0.44850000739097595,
0.2951369881629944,
0.3963330090045929
],
[
0.44850000739097595,
0.7048630118370056,
0.6036670207977295
],
[
0.44850000739097595,
0.2951369881629944,
0.1036669984459877
],
[
0.44850000739097595,
0.7048630118370056,
0.8963329792022705... | {
"a": 3.0737481117248535,
"b": 3.5912070274353027,
"c": 6.141878128051758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 28 | H5W | hard_negative | false | null | 0 | 0.354982 | 0.354982 | true | [
"metallic"
] | null |
mp-1205384 | [
"Te",
"La"
] | [
57,
57,
57,
57,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0.9751352667808533,
0.75,
0.2738729417324066
],
[
0.024864740669727325,
0.25,
0.2738729417324066
],
[
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0,
0.7268106341362
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[
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0.5,
0.7268106341362
],
[
0,
0,
0.9985112547874451
],
[
0,
0.5,
0.9985112547874451
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"b": 9.238570213317871,
"c": 9.239158630371094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 28 | LaTe2 | hard_negative | false | null | 0 | 0.001089 | -1.681582 | true | [
"metallic"
] | null |
mp-20123 | [
"Te",
"Au"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
[
0.4416191279888153,
0.03058270923793316,
0.37978050112724304
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[
0.4416191279888153,
0.9694172739982605,
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[
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[
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0.03058270923793316,
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"c": 16.834484100341797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 28 | Te2Au | hard_negative | false | null | 0 | 0 | -0.090904 | true | [
"metallic"
] | null |
mp-1207466 | [
"H",
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] | [
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30,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 2 | [
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0.24927100539207458,
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[
0.8619949817657471,
0.7492709755897522,
0.8501240015029907
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0.24927100539207458,
0.6498759984970093
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[
0.13800500333309174,
0.7492709755897522,
0.350124001502990... | {
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"b": 8.197013854980469,
"c": 11.853078842163086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | ZnH6 | general_inorganic | false | null | 4.6204 | 0.182377 | 0.182377 | false | null | null |
mp-1207544 | [
"Zn",
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] | [
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30,
30,
30,
30,
30,
30,
30,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
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0.011526999995112419,
0.6175940036773682
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[
0.49317699670791626,
0.9884729981422424,
0.11759400367736816
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[
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0.5115270018577576,
0.6175940036773682
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[
0.5068230032920837,
0.48847299814224243,
0.11759400367736... | {
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"b": 8.12230110168457,
"c": 10.988727569580078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | ZnGe | hard_negative | false | null | 0 | 0.446245 | 0.446245 | true | [
"metallic"
] | null |
mp-1213206 | [
"P",
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55,
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15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
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0.2527536153793335,
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[
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | CsP7 | general_inorganic | false | null | 1.3142 | 0.000084 | -0.246257 | false | null | null |
mp-1229002 | [
"S",
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16,
16,
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16,
... | 64 | 2 | [
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[
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0.1540980041027069,
0.13273899257183075... | {
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"c": 18.94664764404297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | AsS | general_inorganic | false | null | 0.6236 | 0.056292 | -0.103289 | false | [
"sulfide"
] | null |
mp-1271276 | [
"N",
"Sb"
] | [
51,
51,
51,
51,
7,
7,
7,
7
] | 8 | 2 | [
[
0.1747637689113617,
0.5427079200744629,
0.8004635572433472
],
[
0.6747637987136841,
0.4572920501232147,
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[
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0.9572920799255371,
0.8004635572433472
],
[
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0.04270793870091438,
0.19953642785549164
... | {
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"c": 5.880261421203613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | SbN | general_inorganic | false | null | 1.5567 | 0.260044 | 0.260044 | false | null | null |
mp-27465 | [
"O",
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16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | 36 | 2 | [
[
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[
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[
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],
[
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0.47686660289764404,
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"alpha": 90,
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} | 29 | S8O | general_inorganic | false | null | 2.4523 | 0.057789 | -0.195858 | false | [
"oxide",
"sulfide"
] | null |
mp-28180 | [
"F",
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... | 152 | 2 | [
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | Sb4F15 | general_inorganic | false | null | 3.7499 | 0.001191 | -2.667161 | false | [
"halide"
] | null |
mp-550714 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
8,
8,
8,
8
] | 8 | 2 | [
[
0.7524840235710144,
0.47408100962638855,
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],
[
0.7524840235710144,
0.9740809798240662,
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[
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[
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... | {
"a": 5.451700210571289,
"b": 5.79079008102417,
"c": 5.955120086669922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | PbO | general_inorganic | false | null | 2.2295 | 0.021422 | -1.448551 | false | [
"oxide"
] | null |
mp-556605 | [
"O",
"Zr"
] | [
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40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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[
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[
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0.9697259664535522
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[
0.7335374355316162,
0.24905537068843842,
0.4697259366512298... | {
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"c": 5.283402442932129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | ZrO2 | general_inorganic | false | null | 3.6907 | 0.016661 | -3.796957 | false | [
"oxide"
] | null |
mp-568251 | [
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28,
28,
28,
28,
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34,
34,
34,
34,
34,
... | 88 | 2 | [
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[
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],
[
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"c": 17.012720108032227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | Ni6Se5 | hard_negative | false | null | 0 | 0.018441 | -0.291396 | true | [
"metallic"
] | null |
mp-569051 | [
"H",
"Mg"
] | [
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
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],
[
0.26393240690231323,
0.7484411597251892,
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],
[
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0.5296111702919006
],
[
0.26393240690231323,
0.24844114482402802,
0.029611149802803... | {
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"b": 4.738672733306885,
"c": 4.863751411437988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | MgH2 | general_inorganic | false | null | 2.3531 | 0.043803 | -0.238916 | false | null | null |
mp-569461 | [
"N",
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7,
7,
7,
7,
7,
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7,
7,
7
] | 28 | 2 | [
[
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[
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[
0.7601879835128784,
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... | {
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"c": 11.052470207214355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | HgN6 | general_inorganic | false | null | 2.6897 | 0.674014 | 0.674014 | false | null | null |
mp-639733 | [
"O",
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8,
8,
8,
8,
8,
8,
8,
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8,... | 72 | 2 | [
[
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[
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],
[
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"alpha": 90,
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"gamma": 90
} | 29 | SiO2 | general_inorganic | false | null | 5.6877 | 0.024184 | -3.248648 | false | [
"oxide",
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] | null |
mp-680333 | [
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34
] | 52 | 2 | [
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[
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],
[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | Ge4Se9 | general_inorganic | false | null | 1.2221 | 0 | -0.564213 | false | null | null |
mp-685097 | [
"O",
"Hf"
] | [
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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],
[
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],
[
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],
[
0.7325208187103271,
0.7414403557777405,
0.966993987560272... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 29 | HfO2 | general_inorganic | false | null | 4.4148 | 0.021979 | -3.997832 | false | [
"oxide"
] | null |
mp-1120783 | [
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6,
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6,
6... | 60 | 2 | [
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[
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],
[
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0.9... | {
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"alpha": 90,
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"gamma": 90
} | 3 | AlC | hard_negative | false | null | 0 | 0.619492 | 0.411018 | true | [
"metallic"
] | null |
mp-1215897 | [
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... | 60 | 2 | [
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],
[
0.10991589725017548,
0.5715504288673401,
0.4810892641544342... | {
"a": 11.015191078186035,
"b": 7.65152645111084,
"c": 11.04719066619873,
"alpha": 90,
"beta": 119.73051452636719,
"gamma": 90
} | 3 | Zn53Co7 | hard_negative | false | null | 0 | 0 | -0.053812 | true | [
"metallic"
] | null |
mp-1258196 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 102 | 2 | [
[
0.5817975401878357,
0.2443224936723709,
0.7807290554046631
],
[
0.21879756450653076,
0.24233520030975342,
0.7990095615386963
],
[
0.2002749741077423,
0.2432602196931839,
0.41760653257369995
],
[
0.4182024300098419,
0.2443224936723709,
0.21927091479301453... | {
"a": 13.934355735778809,
"b": 11.323832511901855,
"c": 13.937857627868652,
"alpha": 90,
"beta": 119.97956848144531,
"gamma": 90
} | 3 | SiO2 | general_inorganic | false | null | 5.6745 | 0.012353 | -3.260479 | false | [
"oxide",
"silicate"
] | null |
mp-556376 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5529029965400696,
0.5843769907951355,
0.8059070110321045
],
[
0.8622099757194519,
0.9891560077667236,
0.3212459981441498
],
[
0.1377899944782257,
0.9891560077667236,
0.6787539720535278
],
[
0.4470970034599304,
0.5843769907951355,
0.1940930038690567
]... | {
"a": 4.318109035491943,
"b": 4.280686855316162,
"c": 8.003325462341309,
"alpha": 90,
"beta": 93.62150573730469,
"gamma": 90
} | 3 | SiO2 | general_inorganic | false | null | 2.7482 | 0.429026 | -2.843806 | false | [
"oxide",
"silicate"
] | null |
mp-581967 | [
"O",
"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,
41,
41,
41,
41,
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,
... | 98 | 2 | [
[
0.8401489853858948,
0.9886950254440308,
0.8341270089149475
],
[
0.5785130262374878,
0.5003830194473267,
0.7035819888114929
],
[
0.9959440231323242,
0.0071020000614225864,
0.7631490230560303
],
[
0.8442929983139038,
0.9795370101928711,
0.5665550231933594
... | {
"a": 19.78875732421875,
"b": 3.871906042098999,
"c": 20.81447982788086,
"alpha": 90,
"beta": 115.70923614501953,
"gamma": 90
} | 3 | Nb2O5 | general_inorganic | false | null | 1.7731 | 0 | -3.034205 | false | [
"oxide"
] | null |
mp-685007 | [
"Te",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
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,
... | 56 | 2 | [
[
0,
0.24366499483585358,
0
],
[
0.08662500232458115,
0.8888049721717834,
0.6612730026245117
],
[
0.12228699773550034,
0.3584200143814087,
0.7041540145874023
],
[
0.24844899773597717,
0.65317302942276,
0.48365500569343567
],
[
0.15713100135326385,
... | {
"a": 11.716915130615234,
"b": 16.098289489746094,
"c": 11.952943801879883,
"alpha": 90,
"beta": 90.98112487792969,
"gamma": 90
} | 3 | Tb5Te9 | general_inorganic | false | null | 0.213 | 0.270662 | -1.245891 | false | null | null |
mp-850249 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
0.20785650610923767,
0.9962720274925232,
0.4034624993801117
],
[
0.9049745202064514,
0.9952020049095154,
0.29494550824165344
],
[
0.5990685224533081,
0.004511000122874975,
0.20613150298595428
],
[
0.2955184876918793,
0.005756999831646681,
0.0980065017938... | {
"a": 7.853873252868652,
"b": 10.204748153686523,
"c": 7.85835599899292,
"alpha": 90,
"beta": 90.00550079345703,
"gamma": 90
} | 3 | Fe4S5 | hard_negative | false | null | 0 | 0.06171 | -0.725743 | true | [
"sulfide",
"metallic"
] | null |
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