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-1185869 | [
"Mg",
"Ge"
] | [
12,
12,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.5,
0.7905769944190979,
0
],
[
0,
0.2905769944190979,
0.5
],
[
0,
0.038031499832868576,
0.2259185016155243
],
[
0.5,
0.5380315184593201,
0.2740814983844757
],
[
0,
0.3000270128250122,
0
],
[
0.5,
0.5380315184593201,
0.725... | {
"a": 3.753567934036255,
"b": 4.109611988067627,
"c": 10.43563175201416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgGe3 | hard_negative | false | null | 0 | 0.182379 | 0.053418 | true | [
"metallic"
] | null |
mp-1185883 | [
"Mg",
"Hg"
] | [
12,
12,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.5,
0.14356999099254608,
0
],
[
0,
0.6435700058937073,
0.5
],
[
0,
0.031346164643764496,
0.7934316992759705
],
[
0,
0.031346164643764496,
0.20656828582286835
],
[
0,
0.627074658870697,
0
],
[
0.5,
0.5313461422920227,
0.29... | {
"a": 3.145392417907715,
"b": 5.0031561851501465,
"c": 12.077775955200195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgHg3 | hard_negative | false | null | 0 | 0.049477 | -0.049138 | true | [
"metallic"
] | null |
mp-1185968 | [
"Mg",
"Sc"
] | [
12,
12,
21,
21,
21,
21,
21,
21
] | 8 | 2 | [
[
0.5,
0.8315512537956238,
0
],
[
0,
0.3315512537956238,
0.5
],
[
0,
0.9951254725456238,
0.24402597546577454
],
[
0.5,
0.4951254725456238,
0.25597402453422546
],
[
0,
0.3448188006877899,
0
],
[
0.5,
0.4951254725456238,
0.744... | {
"a": 3.2626216411590576,
"b": 5.626480579376221,
"c": 10.60057258605957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgSc3 | hard_negative | false | null | 0 | 0.049801 | 0.028273 | true | [
"metallic"
] | null |
mp-1217678 | [
"Si",
"Tb"
] | [
65,
65,
65,
65,
14,
14,
14,
14,
14,
14
] | 10 | 2 | [
[
0,
0.5,
0.3730630874633789
],
[
0.5,
0.5,
0.12749169766902924
],
[
0.5,
0,
0.8730630874633789
],
[
0,
0,
0.6274917125701904
],
[
0.5,
0,
0.29855674505233765
],
[
0,
0,
0.1998395472764969
],
[
0.5,
0,
0.4662... | {
"a": 3.863898754119873,
"b": 4.042929172515869,
"c": 13.800789833068848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Tb2Si3 | hard_negative | false | null | 0 | 0.047006 | -0.685662 | true | [
"metallic"
] | null |
mp-1218710 | [
"Si",
"Sr"
] | [
38,
38,
38,
38,
14,
14,
14,
14,
14,
14
] | 10 | 2 | [
[
0.5,
0,
0.25324198603630066
],
[
0.5,
0.5,
0.49516499042510986
],
[
0,
0.5,
0.753242015838623
],
[
0,
0,
0.9951649904251099
],
[
0,
0,
0.42212599515914917
],
[
0,
0.5,
0.1681009978055954
],
[
0.5,
0.5,
0.07... | {
"a": 3.9277820587158203,
"b": 4.697227954864502,
"c": 14.9647216796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Sr2Si3 | hard_negative | false | null | 0 | 0.091729 | -0.363641 | true | [
"metallic"
] | null |
mp-1219481 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 38 | 2 | [
[
0,
0.2473355382680893,
0.0003434699901845306
],
[
0,
0.7526644468307495,
0.0003434699901845306
],
[
0.7501418590545654,
0,
0.2542782127857208
],
[
0.24985812604427338,
0,
0.2542782127857208
],
[
0.23571601510047913,
0.5,
0.242644712328910... | {
"a": 7.233821392059326,
"b": 7.249687194824219,
"c": 10.407054901123047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Sb6O13 | general_inorganic | false | null | 1.8116 | 0.029338 | -1.776152 | false | [
"oxide"
] | null |
mp-1219825 | [
"Ni",
"Ge"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32
] | 22 | 2 | [
[
0.5,
0.4942525029182434,
0.12217549979686737
],
[
0.5,
0.5027524828910828,
0.6244245171546936
],
[
0.5,
0.4942525029182434,
0.8778244853019714
],
[
0.5,
0.5027524828910828,
0.3755755126476288
],
[
0,
0.6648420095443726,
0
],
[
0,
... | {
"a": 3.9680068492889404,
"b": 6.837240695953369,
"c": 10.001886367797852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ni7Ge4 | hard_negative | false | null | 0 | 0.025831 | -0.24496 | true | [
"metallic"
] | null |
mp-1219840 | [
"Si",
"Pr"
] | [
59,
59,
59,
59,
14,
14,
14,
14,
14,
14
] | 10 | 2 | [
[
0,
0,
0.3737088143825531
],
[
0.5,
0,
0.12583790719509125
],
[
0.5,
0.5,
0.8737088441848755
],
[
0,
0.5,
0.6258379220962524
],
[
0,
0.5,
0.038886889815330505
],
[
0.5,
0.5,
0.29552727937698364
],
[
0,
0.5,
... | {
"a": 3.9660699367523193,
"b": 4.264728546142578,
"c": 14.296893119812012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Pr2Si3 | hard_negative | false | null | 0 | 0.052063 | -0.557765 | true | [
"metallic"
] | null |
mp-1220308 | [
"Si",
"Nd"
] | [
60,
60,
60,
60,
14,
14,
14,
14,
14,
14
] | 10 | 2 | [
[
0,
0.5,
0.3734632432460785
],
[
0.5,
0.5,
0.12615114450454712
],
[
0.5,
0,
0.8734632134437561
],
[
0,
0,
0.6261511445045471
],
[
0,
0,
0.037915829569101334
],
[
0.5,
0,
0.2964850664138794
],
[
0,
0,
0.20198... | {
"a": 3.943326234817505,
"b": 4.220044136047363,
"c": 14.199989318847656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Nd2Si3 | hard_negative | false | null | 0 | 0.034266 | -0.679567 | true | [
"metallic"
] | null |
mp-1223125 | [
"Si",
"La"
] | [
57,
57,
57,
57,
14,
14,
14,
14,
14,
14
] | 10 | 2 | [
[
0,
0,
0.3746798634529114
],
[
0.5,
0,
0.12398696690797806
],
[
0.5,
0.5,
0.8746798634529114
],
[
0,
0.5,
0.6239869594573975
],
[
0,
0.5,
0.041031479835510254
],
[
0.5,
0.5,
0.2937253713607788
],
[
0,
0.5,
0... | {
"a": 4.010054111480713,
"b": 4.352352142333984,
"c": 14.427642822265625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | La2Si3 | hard_negative | false | null | 0 | 0.051904 | -0.709279 | true | [
"metallic"
] | null |
mp-1223265 | [
"Ge",
"La"
] | [
57,
57,
57,
57,
32,
32,
32,
32,
32,
32
] | 10 | 2 | [
[
0,
0.5,
0.2496509999036789
],
[
0.5,
0.5,
0.49968650937080383
],
[
0.5,
0,
0.7496510148048401
],
[
0,
0,
0.9996864795684814
],
[
0.5,
0.5,
0.0916140004992485
],
[
0.5,
0,
0.32155799865722656
],
[
0,
0,
0.42... | {
"a": 4.17089319229126,
"b": 4.31354284286499,
"c": 14.684486389160156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | La2Ge3 | hard_negative | false | null | 0 | 0.060162 | -0.818855 | true | [
"metallic"
] | null |
mp-1223831 | [
"S",
"In"
] | [
49,
49,
49,
49,
16,
16,
16,
16,
16,
16
] | 10 | 2 | [
[
0,
0.9916209578514099,
0.8431196808815002
],
[
0.5,
0.4916209280490875,
0.6568803191184998
],
[
0.5,
0.4916209280490875,
0.34311965107917786
],
[
0,
0.9916209578514099,
0.15688033401966095
],
[
0.5,
0.2685434818267822,
0.8374364376068115
... | {
"a": 3.9687659740448,
"b": 5.585004806518555,
"c": 12.086325645446777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | In2S3 | general_inorganic | false | null | 0.8171 | 0.048607 | -0.694944 | false | [
"sulfide"
] | null |
mp-1223866 | [
"In",
"Te"
] | [
49,
49,
49,
49,
52,
52,
52,
52,
52,
52
] | 10 | 2 | [
[
0,
0.24005399644374847,
0.16130700707435608
],
[
0,
0.24005399644374847,
0.8386930227279663
],
[
0.5,
0.7400540113449097,
0.6613069772720337
],
[
0.5,
0.7400540113449097,
0.3386929929256439
],
[
0.5,
0.5234335064888,
0.15244950354099274
... | {
"a": 4.474183082580566,
"b": 6.448716640472412,
"c": 13.413568496704102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | In2Te3 | general_inorganic | false | null | 0.1365 | 0.004664 | -0.441936 | false | null | null |
mp-1223930 | [
"Si",
"Ho"
] | [
67,
67,
67,
67,
14,
14,
14,
14,
14,
14
] | 10 | 2 | [
[
0.5,
0,
0.12255199998617172
],
[
0,
0,
0.36775749921798706
],
[
0,
0.5,
0.6225519776344299
],
[
0.5,
0.5,
0.8677574992179871
],
[
0.5,
0.5,
0.4639115035533905
],
[
0,
0.5,
0.1923370063304901
],
[
0.5,
0.5,
... | {
"a": 3.8815369606018066,
"b": 3.972896099090576,
"c": 13.654483795166016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ho2Si3 | hard_negative | false | null | 0 | 0.092384 | -0.655858 | true | [
"metallic"
] | null |
mp-1224796 | [
"S",
"Ga"
] | [
31,
31,
31,
31,
16,
16,
16,
16,
16,
16
] | 10 | 2 | [
[
0,
0.007365659810602665,
0.15905512869358063
],
[
0.5,
0.5073656439781189,
0.3409448564052582
],
[
0.5,
0.5073656439781189,
0.6590551137924194
],
[
0,
0.007365659810602665,
0.8409448862075806
],
[
0.5,
0.7417238354682922,
0.16575282812118... | {
"a": 3.672675609588623,
"b": 5.346105098724365,
"c": 11.14123821258545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ga2S3 | general_inorganic | false | null | 1.3536 | 0.0031 | -0.794415 | false | [
"sulfide"
] | null |
mp-1224809 | [
"Ga",
"Se"
] | [
31,
31,
31,
31,
34,
34,
34,
34,
34,
34
] | 10 | 2 | [
[
0.5,
0.509018063545227,
0.16009953618049622
],
[
0,
0.009018080309033394,
0.3399004638195038
],
[
0,
0.009018080309033394,
0.6600995063781738
],
[
0.5,
0.509018063545227,
0.8399004936218262
],
[
0,
0.23642510175704956,
0.16120919585227966... | {
"a": 3.8574564456939697,
"b": 5.62345552444458,
"c": 11.667430877685547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ga2Se3 | general_inorganic | false | null | 0.5123 | 0.006253 | -0.694615 | false | null | null |
mp-1224840 | [
"Ga",
"Te"
] | [
31,
31,
31,
31,
52,
52,
52,
52,
52,
52
] | 10 | 2 | [
[
0.5,
0.490543007850647,
0.8375409841537476
],
[
0.5,
0.490543007850647,
0.16245900094509125
],
[
0,
0.990543007850647,
0.33754101395606995
],
[
0,
0.990543007850647,
0.6624590158462524
],
[
0,
0.7608759999275208,
0.8387640118598938
],
... | {
"a": 4.236888885498047,
"b": 6.265382766723633,
"c": 12.846870422363281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ga2Te3 | general_inorganic | false | null | 0.183 | 0.014548 | -0.387689 | false | null | null |
mp-1224995 | [
"Fe",
"Sb"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
0.5,
0.4984144866466522,
0.380000501871109
],
[
0.5,
0.5025064945220947,
0.8708624839782715
],
[
0.5,
0.4984144866466522,
0.6199995279312134
],
[
0.5,
0.5025064945220947,
0.12913750112056732
],
[
0.5,
0.8402199745178223,
0
],
[
0,... | {
"a": 4.114016056060791,
"b": 7.1670637130737305,
"c": 10.168744087219238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Fe5Sb4 | hard_negative | false | null | 0 | 0.036584 | -0.067419 | true | [
"metallic"
] | null |
mp-1225258 | [
"Si",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
14,
14,
14,
14,
14,
14,
14,
14
] | 14 | 2 | [
[
0,
0.004110999871045351,
0
],
[
0.5,
0.001677999971434474,
0.18489499390125275
],
[
0,
0.5016779899597168,
0.31510499119758606
],
[
0.5,
0.5041109919548035,
0.5
],
[
0,
0.5016779899597168,
0.6848949790000916
],
[
0.5,
0.001677... | {
"a": 3.9661641120910645,
"b": 4.55910587310791,
"c": 18.32277488708496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Eu3Si4 | hard_negative | false | null | 0 | 0.000893 | -0.621887 | true | [
"metallic"
] | null |
mp-1225291 | [
"Si",
"Dy"
] | [
66,
66,
66,
66,
14,
14,
14,
14,
14,
14
] | 10 | 2 | [
[
0.5,
0.5,
0.37352800369262695
],
[
0,
0.5,
0.12709200382232666
],
[
0,
0,
0.873528003692627
],
[
0.5,
0,
0.6270920038223267
],
[
0.5,
0,
0.032010000199079514
],
[
0,
0,
0.3016979992389679
],
[
0.5,
0,
0.201... | {
"a": 3.890939950942993,
"b": 3.9899098873138428,
"c": 13.745652198791504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Dy2Si3 | hard_negative | false | null | 0 | 0.090531 | -0.670285 | true | [
"metallic"
] | null |
mp-1225805 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
34,
34
] | 6 | 2 | [
[
0,
0.3894149959087372,
0.29167699813842773
],
[
0.5,
0.8894150257110596,
0.20832300186157227
],
[
0.5,
0.8894150257110596,
0.7916769981384277
],
[
0,
0.3894149959087372,
0.7083230018615723
],
[
0,
0.025169000029563904,
0
],
[
0.5,... | {
"a": 3.9912021160125732,
"b": 4.04699182510376,
"c": 6.414353847503662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Cu2Se | hard_negative | false | null | 0 | 0.118227 | -0.040014 | true | [
"metallic"
] | null |
mp-1226801 | [
"Si",
"Ce"
] | [
58,
58,
58,
58,
14,
14,
14,
14,
14,
14
] | 10 | 2 | [
[
0.5,
0,
0.37202200293540955
],
[
0,
0,
0.12482400238513947
],
[
0,
0.5,
0.8720219731330872
],
[
0.5,
0.5,
0.6248239874839783
],
[
0.5,
0.5,
0.037053000181913376
],
[
0,
0.5,
0.2980319857597351
],
[
0.5,
0.5,
... | {
"a": 3.8977739810943604,
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"c": 13.949370384216309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ce2Si3 | hard_negative | false | null | 0 | 0.078088 | -0.637842 | true | [
"metallic"
] | null |
mp-1228488 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
32,
32,
32,
32,
32,
32
] | 10 | 2 | [
[
0.5,
0.48580101132392883,
0.7328640222549438
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[
0.5,
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[
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[
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0
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[
0,
... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ba2Ge3 | hard_negative | false | null | 0 | 0.098985 | -0.459965 | true | [
"metallic"
] | null |
mp-1228983 | [
"Zn",
"Cs"
] | [
55,
55,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 18 | 2 | [
[
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0,
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[
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[
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0,
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[
0,
0.300112009... | {
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"c": 17.201692581176758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | CsZn8 | hard_negative | false | null | 0 | 0.110892 | 0.110892 | true | [
"metallic"
] | null |
mp-1954 | [
"N",
"P"
] | [
15,
15,
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
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0,
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[
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[
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[
0... | {
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"alpha": 90,
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"gamma": 90
} | 44 | P3N5 | general_inorganic | false | null | 2.6005 | 0.098507 | -0.391366 | false | null | null |
mp-2019638 | [
"Mg",
"In"
] | [
12,
12,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0.5,
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0
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[
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[
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[
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[
0,
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0
],
[
0.5,
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0.2515... | {
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"c": 9.675016403198242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgIn3 | hard_negative | false | null | 0 | 0.04316 | -0.027532 | true | [
"metallic"
] | null |
mp-22464 | [
"O",
"Na"
] | [
11,
11,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0.48255300521850586
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[
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0.5,
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[
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[
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[
0.5,
0.7118279933929443,
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],
[
0,
0.7881720066070557,
0.091... | {
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"c": 5.694675922393799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | NaO3 | general_inorganic | false | null | 0.6064 | 0.084817 | -0.59598 | false | [
"oxide"
] | null |
mp-29184 | [
"P",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 36 | 2 | [
[
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0
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[
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[
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[
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... | {
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"c": 10.212448120117188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Cr2P | hard_negative | false | null | 0 | 0.012132 | -0.325101 | true | [
"metallic"
] | null |
mp-29953 | [
"B",
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] | [
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11,
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11,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 62 | 2 | [
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[
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Na2B29 | hard_negative | false | null | 0 | 0.055172 | -0.024166 | true | [
"metallic"
] | null |
mp-30738 | [
"Li",
"Ir"
] | [
3,
3,
77,
77,
77,
77,
77,
77
] | 8 | 2 | [
[
0,
0.9820659160614014,
0.5
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[
0.5,
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0
],
[
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[
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[
0,
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0
],
[
0.5,
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0.240187928... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | LiIr3 | hard_negative | true | 2 | 0 | 0 | -0.220142 | true | [
"li",
"metallic"
] | null |
mp-568793 | [
"Ca",
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] | [
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20,
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20,
20,
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20,
20,
20,
20,
20,
20,
20,
20,
20,
... | 78 | 2 | [
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[
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],
[
0,
0.08230419456958771,
0.823944807052612... | {
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"c": 61.12275695800781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ca28Ga11 | hard_negative | false | null | 0 | 0 | -0.35533 | true | [
"metallic"
] | null |
mp-569825 | [
"Si",
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] | [
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66,
66,
66,
66,
66,
66,
66,
66,
66,
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66,
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66,
66,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 54 | 2 | [
[
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0
],
[
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[
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[
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],
[
0.7670... | {
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"b": 8.246294021606445,
"c": 19.238981246948242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Dy10Si17 | hard_negative | false | null | 0 | 0 | -0.719094 | true | [
"metallic"
] | null |
mp-569851 | [
"Si",
"Ho"
] | [
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67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
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67,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 54 | 2 | [
[
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],
[
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],
[
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],
[
0.7639455199241638,
0.2514331638813019,
0.6998338103294373
... | {
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"b": 8.203605651855469,
"c": 19.157482147216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Ho10Si17 | hard_negative | false | null | 0 | 0 | -0.704334 | true | [
"metallic"
] | null |
mp-600091 | [
"O",
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 108 | 2 | [
[
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],
[
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],
[
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],
[
0.205846905708313,
0.30296942591667175,
0.18550747632980347
... | {
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"b": 14.31609058380127,
"c": 18.966398239135742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | SiO2 | general_inorganic | false | null | 5.697 | 0.018708 | -3.254123 | false | [
"oxide",
"silicate"
] | null |
mp-603640 | [
"Ga",
"As"
] | [
31,
31,
33,
33
] | 4 | 2 | [
[
0.10206300020217896,
0,
0.5
],
[
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0.5,
0
],
[
0.9524160027503967,
0,
0
],
[
0.45241600275039673,
0.5,
0.5
]
] | {
"a": 2.969666004180908,
"b": 4.956099987030029,
"c": 5.263408184051514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | GaAs | hard_negative | false | null | 0 | 0.348113 | -0.098164 | true | [
"metallic"
] | null |
mp-684597 | [
"In",
"Sb"
] | [
49,
49,
51,
51
] | 4 | 2 | [
[
0.09766100347042084,
0,
0.5
],
[
0.597661018371582,
0.5,
0
],
[
0.1515129953622818,
0,
0
],
[
0.6515129804611206,
0.5,
0.5
]
] | {
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"b": 5.8530778884887695,
"c": 6.158872127532959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | InSb | hard_negative | false | null | 0 | 0.119807 | -0.118214 | true | [
"metallic"
] | null |
mp-684609 | [
"H",
"Cl"
] | [
1,
1,
17,
17
] | 4 | 2 | [
[
0,
0.686523973941803,
0
],
[
0.5,
0.18652400374412537,
0.5
],
[
0,
0.9814760088920593,
0
],
[
0.5,
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0.5
]
] | {
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"b": 4.343808174133301,
"c": 5.748362064361572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | HCl | general_inorganic | false | null | 5.1812 | 0.053567 | -0.760925 | false | [
"halide"
] | null |
mp-705522 | [
"Sr",
"In"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
... | 78 | 2 | [
[
0,
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],
[
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[
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[
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[
0.5,
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],
... | {
"a": 5.83695650100708,
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"c": 67.25128173828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Sr28In11 | hard_negative | false | null | 0 | 0 | -0.282729 | true | [
"metallic"
] | null |
mp-865611 | [
"Mg",
"Rh"
] | [
12,
12,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0.5,
0.1657841056585312,
0
],
[
0,
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],
[
0.5,
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[
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[
0,
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0
],
[
0,
0.9945265650749207,
0.746... | {
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"c": 8.712058067321777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgRh3 | hard_negative | false | null | 0 | 0 | -0.256633 | true | [
"metallic"
] | null |
mp-971648 | [
"P",
"Ga"
] | [
31,
31,
15,
15
] | 4 | 2 | [
[
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0,
0.5
],
[
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0
],
[
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0,
0
],
[
0.4565730094909668,
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]
] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | GaP | hard_negative | false | null | 0 | 0.48196 | -0.026956 | true | [
"metallic"
] | null |
mp-974455 | [
"Ru",
"Re"
] | [
75,
75,
75,
75,
75,
75,
44,
44
] | 8 | 2 | [
[
0.5,
0.8281677961349487,
0
],
[
0,
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[
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],
[
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],
[
0.5,
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],
[
0,
0.00172597996... | {
"a": 2.741879463195801,
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"c": 8.817525863647461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Re3Ru | hard_negative | false | null | 0 | 0 | -0.056117 | true | [
"metallic"
] | null |
mp-974981 | [
"Mg",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
12,
12
] | 8 | 2 | [
[
0,
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[
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0
],
[
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],
[
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],
[
0,
0.40961700677871704,
0.5
],
[
0,
0.94914901256... | {
"a": 5.035183906555176,
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"c": 14.565061569213867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Rb3Mg | hard_negative | false | null | 0 | 0.177609 | 0.177609 | true | [
"metallic"
] | null |
mp-978279 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
12,
12,
29,
29
] | 8 | 2 | [
[
0,
0.9254955649375916,
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],
[
0.5,
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0
],
[
0.5,
0.42549553513526917,
0.21800386905670166
],
[
0.5,
0.42549553513526917,
0.7819961309432983
],
[
0,
0.41339460015296936,
0.5
],
[
0,
0.92549556... | {
"a": 3.243349552154541,
"b": 4.771640777587891,
"c": 9.549284934997559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Cu | hard_negative | false | null | 0 | 0.075953 | 0.010343 | true | [
"metallic"
] | null |
mp-998913 | [
"O",
"K"
] | [
19,
19,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0.4894990026950836
],
[
0.5,
0.5,
0.9894989728927612
],
[
0.5,
0.3049960136413574,
0.5836799740791321
],
[
0,
0,
0.967540979385376
],
[
0.5,
0.6950039863586426,
0.5836799740791321
],
[
0,
0.8049960136413574,
0.083679... | {
"a": 4.148421764373779,
"b": 5.88483190536499,
"c": 6.4076337814331055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | KO3 | general_inorganic | false | null | 0.8697 | 0.093252 | -0.654828 | false | [
"oxide"
] | null |
mp-1193871 | [
"N",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
80,
80,
7,
7,
7,
7,
7,
7,
7,
7,
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7,
7,
7,
7,
7,
7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56 | 2 | [
[
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],
[
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],
[
0.9964280128479004,
0.838765025138855,
0.09550900012254715
... | {
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"c": 18.803943634033203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 45 | HgN6 | general_inorganic | false | null | 2.7481 | 0.673975 | 0.673975 | false | null | null |
mp-1016058 | [
"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 | [
[
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0.14555349946022034,
0.09891349822282791
],
[
0.0008154999813996255,
0.8544464707374573,
0.9010865092277527
],
[
0.5008155107498169,
0.6455535292625427,
0.9010865092277527
],
[
0.5008155107498169,
0.35444650053977966,
0.09891349822... | {
"a": 5.5941081047058105,
"b": 9.1767578125,
"c": 10.937472343444824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 46 | CrN2 | hard_negative | false | null | 0 | 0.360534 | -0.138924 | true | [
"metallic"
] | null |
mp-1080269 | [
"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 | [
[
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0.3560295104980469,
0.6021465063095093
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[
0.49961748719215393,
0.6439704895019531,
0.3978534936904907
],
[
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0.8560295104980469,
0.3978534936904907
],
[
0.9996175169944763,
0.14397050440311432,
0.6021465063095093
... | {
"a": 8.320298194885254,
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"c": 17.235631942749023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 46 | CeSe2 | general_inorganic | false | null | 0.9898 | 0.535229 | -1.403899 | false | null | null |
mp-1219528 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
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8,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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0.25,
0.7473689913749695
],
[
0.7303910255432129,
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[
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0
],
[
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0.75,
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],
[
0.23039099574089... | {
"a": 7.362661838531494,
"b": 7.447648048400879,
"c": 10.435117721557617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 46 | Sb2O7 | hard_negative | false | null | 0 | 0.335046 | -1.024536 | true | [
"oxide",
"metallic"
] | null |
mp-1388402 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0.4937700033187866,
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0.25
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[
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0.7548630237579346,
0.25
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[
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[
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0.2548629939556122,
0.75
],
[
0.3315044939517975,
0.07662349939346313,
... | {
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"b": 5.57211446762085,
"c": 10.494855880737305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 46 | VF4 | general_inorganic | false | null | 2.2631 | 0.350533 | -2.686929 | false | [
"halide"
] | null |
mp-555251 | [
"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 | [
[
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0.3505883812904358,
0.09300924837589264
],
[
0.5003455877304077,
0.6494116187095642,
0.9069907665252686
],
[
0.0003456049889791757,
0.8505883812904358,
0.9069907665252686
],
[
0.0003456049889791757,
0.1494116187095642,
0.0930092483758... | {
"a": 5.101449012756348,
"b": 8.516377449035645,
"c": 9.87865161895752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 46 | SiO2 | general_inorganic | false | null | 5.6355 | 0.017512 | -3.255319 | false | [
"oxide",
"silicate"
] | null |
mp-862998 | [
"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,
8,
8,
8,
8
] | 28 | 2 | [
[
0.5474631190299988,
0.3947579860687256,
0.1155330017209053
],
[
0.047463104128837585,
0.10524201393127441,
0.3844670057296753
],
[
0.5474631190299988,
0.3947579860687256,
0.3844670057296753
],
[
0.047463104128837585,
0.10524201393127441,
0.11553300172090... | {
"a": 5.029239654541016,
"b": 6.136192321777344,
"c": 12.56318187713623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 46 | Si2O5 | general_inorganic | false | null | 3.0491 | 0.577899 | -2.227385 | false | [
"oxide",
"silicate"
] | null |
mp-1103318 | [
"Mo",
"W"
] | [
42,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
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[
0,
0.5,
0.7505170106887817
],
[
0,
0.5,
0.24948300421237946
],
[
0,
0.24992500245571136,
0.8750749826431274
],
[
0,
0.7500749826431274,
0.12492500245571136
],
[
0,
0.2499250024557113... | {
"a": 2.596237897872925,
"b": 5.319293022155762,
"c": 18.35620880126953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | MoW11 | hard_negative | false | null | 0 | 1.712549 | 1.712474 | true | [
"metallic"
] | null |
mp-1178625 | [
"Zr",
"Cd"
] | [
40,
40,
40,
48,
48
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.490112781524658,
"b": 20.033681869506836,
"c": 27.437381744384766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | Zr3Cd2 | hard_negative | false | null | 0 | 2.98478 | 2.846869 | true | [
"metallic"
] | null |
mp-1212332 | [
"In",
"Sb"
] | [
49,
51,
51
] | 3 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.8370100259780884,
0.5
],
[
0.5,
0.162990003824234,
0.5
]
] | {
"a": 15.710309028625488,
"b": 16.547481536865234,
"c": 16.63645362854004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | InSb2 | hard_negative | false | null | 0.0027 | 1.463925 | 1.305244 | false | null | null |
mp-1216893 | [
"Mo",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
42
] | 8 | 2 | [
[
0.5,
0.5,
0.7517359852790833
],
[
0.5,
0.5,
0.24826399981975555
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.7623469829559326
],
[
0,
0,
0.2376530021429062
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
... | {
"a": 2.99851393699646,
"b": 5.147126197814941,
"c": 10.260758399963379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | U7Mo | hard_negative | false | null | 0 | 0.173002 | 0.173002 | true | [
"metallic"
] | null |
mp-1217092 | [
"Al",
"Ti"
] | [
22,
22,
22,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0.5,
0.2650652229785919
],
[
0,
0.5,
0.7349347472190857
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
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0.5
],
[
0.5,
0,
0.24223367869853973
],
[
0.5,
0,
0.7577663064002991
... | {
"a": 3.9010138511657715,
"b": 4.013938903808594,
"c": 8.083290100097656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | Ti3Al5 | hard_negative | false | null | 0 | 0.015236 | -0.451057 | true | [
"metallic"
] | null |
mp-1217351 | [
"Zn",
"Th"
] | [
90,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
0.5,
0
],
[
0,
0.5,
0.35284000635147095
],
[
0,
0,
0.7873579859733582
],
[
0,
0,
0.21264199912548065
],
[
0,
0.5,
0.647159993648529
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.7392320036888... | {
"a": 4.376241207122803,
"b": 5.121479034423828,
"c": 9.303174018859863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | ThZn11 | hard_negative | false | null | 0 | 0.090834 | -0.108535 | true | [
"metallic"
] | null |
mp-1219045 | [
"Sn",
"Pb"
] | [
50,
50,
50,
82
] | 4 | 2 | [
[
0,
0.5,
0.2560429871082306
],
[
0,
0,
0.5
],
[
0,
0.5,
0.743956983089447
],
[
0,
0,
0
]
] | {
"a": 3.1321001052856445,
"b": 3.234419345855713,
"c": 11.621641159057617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | Sn3Pb | hard_negative | false | null | 0 | 0.077524 | 0.077524 | true | [
"metallic"
] | null |
mp-1220312 | [
"O",
"Nd"
] | [
60,
60,
8,
8,
8
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.48563289642334,
"b": 4.576986789703369,
"c": 4.6659979820251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | Nd2O3 | hard_negative | false | null | 0 | 1.181939 | -2.599608 | true | [
"oxide",
"metallic"
] | null |
mp-1224497 | [
"Si",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
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19,
14,
14,
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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,
... | 107 | 2 | [
[
0.5,
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],
[
0.5,
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],
[
0,
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[
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0,
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],
[
0.7500219941139221,
0,
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],
[
0,
0.5,
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],
[
0,
... | {
"a": 10.34488582611084,
"b": 10.348363876342773,
"c": 20.682186126708984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | K15Si92 | hard_negative | false | null | 0 | 0.061618 | 0.023121 | true | [
"metallic"
] | null |
mp-1225716 | [
"Cu",
"Dy"
] | [
66,
66,
66,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0,
0,
0.2428389936685562
],
[
0,
0.5,
0.5
],
[
0,
0,
0.757161021232605
],
[
0,
0.5,
0.15227100253105164
],
[
0,
0,
0.4154849946498871
],
[
0,
0.5,
0.6691709756851196
],
[
0,
0,
0.9256659746170044
],
[
... | {
"a": 4.111554145812988,
"b": 4.9414167404174805,
"c": 17.062114715576172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | DyCu7 | hard_negative | false | null | 0 | 0.04804 | -0.104726 | true | [
"metallic"
] | null |
mp-1226724 | [
"Cd",
"Sb"
] | [
48,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
]
] | {
"a": 3.1086270809173584,
"b": 3.2391929626464844,
"c": 5.474133014678955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | CdSb | hard_negative | false | null | 0 | 0.150343 | 0.054474 | true | [
"metallic"
] | null |
mp-1229228 | [
"Si",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 158 | 2 | [
[
0.5,
0.5,
0.8331851363182068
],
[
0.5,
0.5,
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],
[
0.5,
0,
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],
[
0.5,
0,
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],
[
0.5,
0,
0.5833944082260132
],
[
0,
0.2529487907886505,
0.8332750201225281
],
[
0... | {
"a": 10.340110778808594,
"b": 10.362120628356934,
"c": 31.174108505249023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | Ba10Si69 | hard_negative | false | null | 0 | 0.091025 | -0.030557 | true | [
"metallic"
] | null |
mp-554867 | [
"O",
"Ta"
] | [
73,
73,
8,
8,
8,
8,
8
] | 7 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.320345014333725
]
] | {
"a": 3.7004120349884033,
"b": 3.8920938968658447,
"c": 6.526749134063721,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | Ta2O5 | general_inorganic | false | null | 0.2637 | 0.332259 | -3.014304 | false | [
"oxide"
] | null |
mp-683970 | [
"O",
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] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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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,
14,
... | 192 | 2 | [
[
0.5,
0.422434002161026,
0.3226909935474396
],
[
0.16349400579929352,
0.42725101113319397,
0.10411900281906128
],
[
0.3525800108909607,
0.3925830125808716,
0.20801900327205658
],
[
0.6460199952125549,
0.3123660087585449,
0.9016169905662537
],
[
0.... | {
"a": 9.748698234558105,
"b": 20.486217498779297,
"c": 20.598196029663086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | SiO2 | general_inorganic | false | null | 5.3597 | 0.136555 | -3.136276 | false | [
"oxide",
"silicate"
] | null |
mp-705439 | [
"O",
"Cu"
] | [
29,
8,
8
] | 3 | 2 | [
[
0,
0.5,
0
],
[
0,
0.5,
0.41243499517440796
],
[
0,
0.5,
0.587565004825592
]
] | {
"a": 2.4212911128997803,
"b": 6.44595193862915,
"c": 7.067042827606201,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | CuO2 | hard_negative | false | null | 0 | 1.332776 | 0.622878 | true | [
"oxide",
"metallic"
] | null |
mp-849098 | [
"S",
"V"
] | [
23,
16,
16
] | 3 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.4387660026550293
],
[
0,
0.5,
0.5612339973449707
]
] | {
"a": 2.885050058364868,
"b": 3.489932060241699,
"c": 28.149620056152344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | VS2 | hard_negative | false | null | 0 | 0.582993 | -0.617993 | true | [
"sulfide",
"metallic"
] | null |
mp-990076 | [
"O",
"P"
] | [
15,
15,
8,
8,
8,
8,
8
] | 7 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.6893770098686218
],
[
0,
0.5,
0
],
[
0,
0,
0.3106229901313782
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 3.092747926712036,
"b": 3.268989086151123,
"c": 5.920382976531982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | P2O5 | hard_negative | false | null | 0 | 0.687677 | -1.761369 | true | [
"oxide",
"phosphate",
"metallic"
] | null |
mp-999545 | [
"Mn",
"Fe"
] | [
25,
25,
25,
26
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.753924548625946
],
[
0.5,
0.5,
0.24607546627521515
],
[
0,
0,
0
]
] | {
"a": 2.692974328994751,
"b": 3.764991521835327,
"c": 5.2773847579956055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 47 | Mn3Fe | hard_negative | false | null | 0 | 0.118937 | 0.118937 | true | [
"metallic"
] | null |
mp-1080364 | [
"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 | [
[
0.7055526375770569,
0.6602542996406555,
0.403957337141037
],
[
0.2944473326206207,
0.6602542996406555,
0.5960426926612854
],
[
0.7055526375770569,
0.3397457003593445,
0.5960426926612854
],
[
0.2944473326206207,
0.3397457003593445,
0.403957337141037
],
... | {
"a": 7.609485626220703,
"b": 13.575751304626465,
"c": 15.5326566696167,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 48 | CeSe2 | general_inorganic | false | null | 0.7438 | 0.533647 | -1.405481 | false | null | null |
mp-555676 | [
"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 | [
[
0.2016420066356659,
0.16562199592590332,
0.09899699687957764
],
[
0.7016419768333435,
0.3343780040740967,
0.5989969968795776
],
[
0.2016420066356659,
0.8343780040740967,
0.9010030031204224
],
[
0.2983579933643341,
0.6656219959259033,
0.5989969968795776
... | {
"a": 4.521437168121338,
"b": 8.271912574768066,
"c": 9.475299835205078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 48 | SiO2 | general_inorganic | false | null | 4.5916 | 0.254574 | -3.018257 | false | [
"oxide",
"silicate"
] | null |
mp-1039236 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0.3324874937534332,
0.6698625087738037,
0.9967949986457825
],
[
0.6675124764442444,
0.6698625087738037,
0.0032049999572336674
],
[
0.5,
0.9981390237808228,
0.5
],
[
0.8324875235557556,
0.16986249387264252,
0.9967949986457825
],
[
0.16751250624656... | {
"a": 9.738380432128906,
"b": 6.214818000793457,
"c": 6.020198345184326,
"alpha": 90,
"beta": 112.39347076416016,
"gamma": 90
} | 5 | MgBi | hard_negative | false | null | 0 | 0.121897 | -0.026992 | true | [
"metallic"
] | null |
mp-1039246 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0.16707442700862885,
0.16303612291812897,
0.002581859938800335
],
[
0.33292555809020996,
0.6630361080169678,
0.9974181652069092
],
[
0,
0.5075921416282654,
0.5
],
[
0.66707444190979,
0.6630361080169678,
0.002581859938800335
],
[
0.83292555809021,... | {
"a": 9.28487491607666,
"b": 5.333815574645996,
"c": 5.866130352020264,
"alpha": 90,
"beta": 119.12680053710938,
"gamma": 90
} | 5 | MgCd | hard_negative | false | null | 0 | 0.035951 | -0.058681 | true | [
"metallic"
] | null |
mp-1039439 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.14633400738239288,
0
],
[
0.1616699993610382,
0.006537000183016062,
0.4907020032405853
],
[
0.8383299708366394,
0.006537000183016062,
0.5092980265617371
],
[
0,
0.6463339924812317,
0
],
[
0.6616700291633606,
0.5065370202064514,
0.4... | {
"a": 10.616344451904297,
"b": 6.1580281257629395,
"c": 6.601910591125488,
"alpha": 90,
"beta": 118.03875732421875,
"gamma": 90
} | 5 | CaMg | hard_negative | false | null | 0 | 0.093473 | 0.005349 | true | [
"metallic"
] | null |
mp-1039505 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.6643880009651184,
0
],
[
0.6659579873085022,
0.4986349940299988,
0.49563899636268616
],
[
0.3340420126914978,
0.4986349940299988,
0.5043609738349915
],
[
0.5,
0.1643880009651184,
0
],
[
0.1659580022096634,
0.9986349940299988,
0.49563... | {
"a": 10.278834342956543,
"b": 5.882991790771484,
"c": 6.6473565101623535,
"alpha": 90,
"beta": 124.21887969970703,
"gamma": 90
} | 5 | CeMg | hard_negative | false | null | 0 | 0.122372 | 0.085979 | true | [
"metallic"
] | null |
mp-10426 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.6896970272064209,
0.4606049954891205,
0.2950589954853058
],
[
0.8103029727935791,
0.9606050252914429,
0.7049409747123718
],
[
0.1896969974040985,
0.9606050252914429,
0.2950589954853058
],
[
0.3103030025959015,
0.4606049954891205,
0.7049409747123718
]... | {
"a": 6.182203769683838,
"b": 5.252612113952637,
"c": 5.845118999481201,
"alpha": 90,
"beta": 118.62398529052734,
"gamma": 90
} | 5 | Nb2O5 | general_inorganic | false | null | 1.8452 | 0.341982 | -2.692223 | false | [
"oxide"
] | null |
mp-1074287 | [
"Mg",
"Si"
] | [
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
] | 28 | 2 | [
[
0.4218434989452362,
0.34391748905181885,
0.7680490016937256
],
[
0.29310449957847595,
0.5897455215454102,
0.30833399295806885
],
[
0.20121599733829498,
0.5914850234985352,
0.6848490238189697
],
[
0.20689550042152405,
0.08974549919366837,
0.69166600704193... | {
"a": 14.192644119262695,
"b": 5.774740219116211,
"c": 7.344295501708984,
"alpha": 90,
"beta": 119.12290954589844,
"gamma": 90
} | 5 | Mg4Si3 | hard_negative | false | null | 0 | 0.169753 | 0.076668 | true | [
"metallic"
] | null |
mp-1075513 | [
"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 | [
[
0.6217989921569824,
0.6063950061798096,
0.25138500332832336
],
[
0.8782010078430176,
0.10639499872922897,
0.748615026473999
],
[
0.9510244727134705,
0.9252395033836365,
0.2401449978351593
],
[
0.8354815244674683,
0.7790805101394653,
0.23488399386405945
... | {
"a": 27.86370086669922,
"b": 6.736209869384766,
"c": 4.376058101654053,
"alpha": 90,
"beta": 90.91673278808594,
"gamma": 90
} | 5 | Mg5Si6 | hard_negative | false | null | 0 | 0.207481 | 0.133436 | true | [
"metallic"
] | null |
mp-1080121 | [
"K",
"Se"
] | [
19,
19,
19,
19,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
[
0.10257399827241898,
0.9303309917449951,
0.7520819902420044
],
[
0.3974260091781616,
0.4303309917449951,
0.2479179948568344
],
[
0.6025739908218384,
0.4303309917449951,
0.7520819902420044
],
[
0.8974260091781616,
0.9303309917449951,
0.2479179948568344
... | {
"a": 11.717690467834473,
"b": 5.471531867980957,
"c": 8.354409217834473,
"alpha": 90,
"beta": 111.48968505859375,
"gamma": 90
} | 5 | KSe3 | hard_negative | false | null | 0 | 0.008559 | -0.787134 | true | [
"metallic"
] | null |
mp-1080266 | [
"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 | [
[
0.20803549885749817,
0.0011475000064820051,
0.2187339961528778
],
[
0.7919644713401794,
0.0011475000064820051,
0.7812659740447998
],
[
0.39842748641967773,
0.18132250010967255,
0.637956976890564
],
[
0.6015725135803223,
0.18132250010967255,
0.36204299330... | {
"a": 11.981242179870605,
"b": 13.752043724060059,
"c": 11.179420471191406,
"alpha": 90,
"beta": 117.05655670166016,
"gamma": 90
} | 5 | CeSe2 | general_inorganic | false | null | 0.9661 | 0.524798 | -1.41433 | false | null | null |
mp-1080319 | [
"Se",
"Ce"
] | [
58,
58,
34,
34,
34,
34
] | 6 | 2 | [
[
0.5,
0.9999679923057556,
0.5
],
[
0,
0.4999679923057556,
0.5
],
[
0.5609495043754578,
0.023015499114990234,
0.18930299580097198
],
[
0.43905049562454224,
0.023015499114990234,
0.8106970191001892
],
[
0.060949500650167465,
0.5230154991149902,
... | {
"a": 5.005914211273193,
"b": 2.889846086502075,
"c": 25.090669631958008,
"alpha": 90,
"beta": 94.02973937988281,
"gamma": 90
} | 5 | CeSe2 | hard_negative | false | null | 0 | 2.408241 | 0.469113 | true | [
"metallic"
] | null |
mp-1094164 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8417764902114868,
0.16084550321102142,
0.0075599998235702515
],
[
0.158223494887352,
0.16084550321102142,
0.9924399852752686
],
[
0,
0.5145009756088257,
0.5
],
[
0.3417764902114868,
0.6608455181121826,
0.0075599998235702515
],
[
0.6582235097885... | {
"a": 10.52506160736084,
"b": 6.069643974304199,
"c": 6.7489752769470215,
"alpha": 90,
"beta": 121.5392074584961,
"gamma": 90
} | 5 | LaMg | hard_negative | false | null | 0 | 0.101087 | 0.000284 | true | [
"metallic"
] | null |
mp-1094238 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.6681135296821594,
0.6683365106582642,
0.004550000187009573
],
[
0.33188650012016296,
0.6683365106582642,
0.9954500198364258
],
[
0.5,
0.9976339936256409,
0.5
],
[
0.16811349987983704,
0.16833649575710297,
0.004550000187009573
],
[
0.83188647031... | {
"a": 9.625767707824707,
"b": 5.657003879547119,
"c": 5.85693359375,
"alpha": 90,
"beta": 111.56864929199219,
"gamma": 90
} | 5 | MgSn | hard_negative | false | null | 0 | 0.072728 | -0.052596 | true | [
"metallic"
] | null |
mp-1094306 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.639385998249054,
0
],
[
0.16049599647521973,
0.009789999574422836,
0.48925700783729553
],
[
0.3395040035247803,
0.5097900032997131,
0.5107430219650269
],
[
0.5,
0.13938599824905396,
0
],
[
0.6604959964752197,
0.5097900032997131,
0.48... | {
"a": 11.28828239440918,
"b": 6.452025890350342,
"c": 6.919547080993652,
"alpha": 90,
"beta": 116.41719818115234,
"gamma": 90
} | 5 | SrMg | hard_negative | false | null | 0 | 0.142385 | 0.074764 | true | [
"metallic"
] | null |
mp-1094349 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0,
0.664700984954834,
0
],
[
0.6633800268173218,
0.5009049773216248,
0.4963740110397339
],
[
0.3366200029850006,
0.5009049773216248,
0.5036259889602661
],
[
0.5,
0.16470099985599518,
0
],
[
0.1633799970149994,
0.0009050000226125121,
0.496... | {
"a": 9.140341758728027,
"b": 5.22787618637085,
"c": 5.9114556312561035,
"alpha": 90,
"beta": 124.71075439453125,
"gamma": 90
} | 5 | MgTi | hard_negative | false | null | 0 | 0.245121 | 0.245121 | true | [
"metallic"
] | null |
mp-1094445 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.8468074798583984,
0.14761050045490265,
0.01578499935567379
],
[
0.15319250524044037,
0.14761050045490265,
0.9842150211334229
],
[
0,
0.536201000213623,
0.5
],
[
0.3468075096607208,
0.6476104855537415,
0.01578499935567379
],
[
0.6531925201416016... | {
"a": 9.439614295959473,
"b": 4.888544082641602,
"c": 5.697844505310059,
"alpha": 90,
"beta": 122.5589370727539,
"gamma": 90
} | 5 | MgZn | hard_negative | false | null | 0 | 0.084568 | -0.021686 | true | [
"metallic"
] | null |
mp-1094523 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.1471170037984848,
0
],
[
0.8367875218391418,
0.00819650012999773,
0.5121390223503113
],
[
0.16321249306201935,
0.00819650012999773,
0.4878610074520111
],
[
0,
0.647117018699646,
0
],
[
0.33678749203681946,
0.5081964731216431,
0.512... | {
"a": 10.11309814453125,
"b": 5.896401882171631,
"c": 6.484051704406738,
"alpha": 90,
"beta": 119.92054748535156,
"gamma": 90
} | 5 | YMg | hard_negative | false | null | 0 | 0.128297 | 0.05392 | true | [
"metallic"
] | null |
mp-1094533 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5,
0.15625900030136108,
0
],
[
0.1767594963312149,
0.99873948097229,
0.5171549916267395
],
[
0.8232405185699463,
0.99873948097229,
0.4828450083732605
],
[
0,
0.6562590003013611,
0
],
[
0.6767594814300537,
0.4987395107746124,
0.517154991... | {
"a": 9.389264106750488,
"b": 5.716097831726074,
"c": 5.7543535232543945,
"alpha": 90,
"beta": 92.14376068115234,
"gamma": 90
} | 5 | MgSb | hard_negative | false | null | 0 | 0.142562 | -0.214215 | true | [
"metallic"
] | null |
mp-1094589 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6642053723335266,
0.6711682081222534,
0.9968246817588806
],
[
0.3357946276664734,
0.6711682081222534,
0.003175320103764534
],
[
0.5,
0.9949424266815186,
0.5
],
[
0.1642053723335266,
0.17116819322109222,
0.9968246817588806
],
[
0.835794627666473... | {
"a": 9.199821472167969,
"b": 5.414007186889648,
"c": 5.832424163818359,
"alpha": 90,
"beta": 120.56340789794922,
"gamma": 90
} | 5 | LiMg | hard_negative | true | 6 | 0 | 0.024381 | -0.027832 | true | [
"li",
"metallic"
] | null |
mp-1094661 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
0.6593826413154602,
0
],
[
0.16697096824645996,
0.9997779726982117,
0.5047298073768616
],
[
0.33302903175354004,
0.49977797269821167,
0.4952701926231384
],
[
0.5,
0.1593826413154602,
0
],
[
0.66697096824646,
0.49977797269821167,
0.5047... | {
"a": 8.93960189819336,
"b": 5.136479377746582,
"c": 5.514610767364502,
"alpha": 90,
"beta": 116.38740539550781,
"gamma": 90
} | 5 | MgGa | hard_negative | false | null | 0 | 0.059084 | -0.074139 | true | [
"metallic"
] | null |
mp-1096888 | [
"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 | [
[
0.013764499686658382,
0.9992964863777161,
0.23388899862766266
],
[
0.986235499382019,
0.9992964863777161,
0.7661110162734985
],
[
0.30956149101257324,
0.12645749747753143,
0.5776119828224182
],
[
0.6904385089874268,
0.12645749747753143,
0.422387987375259... | {
"a": 7.325526237487793,
"b": 8.028570175170898,
"c": 7.328927040100098,
"alpha": 90,
"beta": 102.87405395507812,
"gamma": 90
} | 5 | CrN2 | hard_negative | false | null | 0 | 0.442815 | -0.056643 | true | [
"metallic"
] | null |
mp-1100796 | [
"O",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
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
] | 46 | 2 | [
[
0,
0.288116991519928,
0.5
],
[
0.7479439973831177,
0.03587999939918518,
0.5007150173187256
],
[
0.5,
0.21285299956798553,
0
],
[
0.7489719986915588,
0.4592779874801636,
0.978430986404419
],
[
0.2520560026168823,
0.03587999939918518,
0.499... | {
"a": 10.26350212097168,
"b": 11.97995376586914,
"c": 7.584466457366943,
"alpha": 90,
"beta": 132.52064514160156,
"gamma": 90
} | 5 | Pb7O16 | hard_negative | false | null | 0.0064 | 0.230786 | -0.955849 | false | [
"oxide"
] | null |
mp-1106111 | [
"Ni",
"Ge"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.07305149734020233,
0.821598470211029,
0.39731499552726746
],
[
0.9269484877586365,
0.821598470211029,
0.6026849746704102
],
[
0.923757016658783,
0.33908599615097046,
0.0994269996881485
],
[
0.07624299824237823,
0.33908599615097046,
0.9005730152130127
... | {
"a": 10.888179779052734,
"b": 6.721560001373291,
"c": 6.365017890930176,
"alpha": 90,
"beta": 121.57281494140625,
"gamma": 90
} | 5 | Ni5Ge3 | hard_negative | false | null | 0 | 0.000705 | -0.272438 | true | [
"metallic"
] | null |
mp-1173070 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0.808322012424469,
0.33618101477622986,
0.7089099884033203
],
[
0.1916780024766922,
0.33618101477622986,
0.2910900115966797
],
[
0.6060960292816162,
0.34033501148223877,
0.9149219989776611
],
[
0.8370274901390076,
0.7746344804763794,
0.6740589737892151
... | {
"a": 13.034893989562988,
"b": 5.858816146850586,
"c": 9.085895538330078,
"alpha": 90,
"beta": 134.05923461914062,
"gamma": 90
} | 5 | Cu9Se5 | hard_negative | false | null | 0 | 0.092009 | -0.077536 | true | [
"metallic"
] | null |
mp-1173333 | [
"O",
"Re"
] | [
75,
75,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 2 | [
[
0.2658354938030243,
0.24761849641799927,
0.03568800166249275
],
[
0.7341644763946533,
0.24761849641799927,
0.9643120169639587
],
[
0.5,
0.3340969979763031,
0.5
],
[
0.7658355236053467,
0.7476184964179993,
0.03568800166249275
],
[
0.23416450619697... | {
"a": 7.476002216339111,
"b": 7.509014129638672,
"c": 8.400525093078613,
"alpha": 90,
"beta": 112.84581756591797,
"gamma": 90
} | 5 | Re3O10 | hard_negative | false | null | 0 | 0.986967 | -1.072324 | true | [
"oxide",
"metallic"
] | null |
mp-1178425 | [
"F",
"Co"
] | [
27,
27,
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0.6650754809379578,
0.9965234994888306,
0.3385170102119446
],
[
0.5,
0.4953170120716095,
0
],
[
0.33492448925971985,
0.9965234994888306,
0.6614829897880554
],
[
0.16507549583911896,
0.49652349948883057,
0.3385170102119446
],
[
0,
0.9953169822... | {
"a": 8.612815856933594,
"b": 5.062362194061279,
"c": 7.0113301277160645,
"alpha": 90,
"beta": 90.820556640625,
"gamma": 90
} | 5 | CoF3 | general_inorganic | false | null | 1.5746 | 0.084303 | -2.066626 | false | [
"halide"
] | null |
mp-1178540 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.7193700075149536,
0.2502500116825104,
0.6874909996986389
],
[
0.2600584924221039,
0.2514604926109314,
0.06353200227022171
],
[
0.2608124911785126,
0.2510584890842438,
0.8129720091819763
],
[
0.739610493183136,
0.24504050612449646,
0.4381200075149536
... | {
"a": 2.859652042388916,
"b": 4.929975986480713,
"c": 38.152099609375,
"alpha": 90,
"beta": 90.10637664794922,
"gamma": 90
} | 5 | CoO2 | hard_negative | false | null | 0 | 0.025876 | -1.046557 | true | [
"oxide",
"metallic"
] | null |
mp-1179062 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.28140050172805786,
0.5133334994316101,
0.8809120059013367
],
[
0.21859949827194214,
0.013333500362932682,
0.11908800154924393
],
[
0.7814005017280579,
0.013333500362932682,
0.8809120059013367
],
[
0.7185994982719421,
0.5133334994316101,
0.1190880015492... | {
"a": 8.837244033813477,
"b": 6.653523921966553,
"c": 6.109608173370361,
"alpha": 90,
"beta": 133.11746215820312,
"gamma": 90
} | 5 | Ta2O5 | general_inorganic | false | null | 3.3027 | 0.104959 | -3.241604 | false | [
"oxide"
] | null |
mp-1179500 | [
"F",
"Sc"
] | [
21,
21,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0.5,
0.5111410021781921,
0
],
[
0,
0.01114100031554699,
0
],
[
0.31887000799179077,
0.7779080271720886,
0.14823399484157562
],
[
0.6811299920082092,
0.7779080271720886,
0.8517659902572632
],
[
0.5,
0.4330410063266754,
0.5
],
[
0.8... | {
"a": 4.618319988250732,
"b": 6.210254192352295,
"c": 4.073095798492432,
"alpha": 90,
"beta": 114.80321502685547,
"gamma": 90
} | 5 | ScF3 | general_inorganic | false | null | 5.2394 | 0.241871 | -3.975996 | false | [
"halide"
] | null |
mp-1188663 | [
"Pd",
"Pb"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 2 | [
[
0.16946850717067719,
0.793206512928009,
0.3437249958515167
],
[
0.8305314779281616,
0.793206512928009,
0.6562749743461609
],
[
0.9188265204429626,
0.12608349323272705,
0.5880399942398071
],
[
0.08117350190877914,
0.12608349323272705,
0.41196000576019287
... | {
"a": 12.47737979888916,
"b": 7.829184055328369,
"c": 7.459867000579834,
"alpha": 90,
"beta": 121.17638397216797,
"gamma": 90
} | 5 | Pd5Pb3 | hard_negative | false | null | 0 | 0.01318 | -0.271908 | true | [
"metallic"
] | null |
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