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-1077191 | [
"Li",
"Tl"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
81,
81,
81,
81
] | 12 | 2 | [
[
0,
0.758445680141449,
0.75
],
[
0.5,
0.741554319858551,
0.25
],
[
0.5,
0.9166053533554077,
0.75
],
[
0,
0.5833946466445923,
0.25
],
[
0.5,
0.258445680141449,
0.75
],
[
0,
0.24155431985855103,
0.25
],
[
0,
0.416... | {
"a": 4.699702262878418,
"b": 10.120186805725098,
"c": 4.747498989105225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Li2Tl | hard_negative | true | 8 | 0 | 0 | -0.288723 | true | [
"li",
"metallic"
] | null |
mp-1077234 | [
"Mg",
"Ru"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
44,
44,
44,
44
] | 12 | 2 | [
[
0.27174684405326843,
0.8535714745521545,
0.75
],
[
0.27174684405326843,
0.14642851054668427,
0.25
],
[
0.7282531261444092,
0.14642851054668427,
0.25
],
[
0.7282531261444092,
0.8535714745521545,
0.75
],
[
0.7717468738555908,
0.3535714745521545... | {
"a": 6.733590602874756,
"b": 8.385457038879395,
"c": 4.367576599121094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Ru | hard_negative | false | null | 0 | 0.244916 | 0.140609 | true | [
"metallic"
] | null |
mp-1077466 | [
"Ca",
"Bi"
] | [
20,
20,
20,
20,
83,
83,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0,
0.10146850347518921,
0.75
],
[
0.5,
0.3985314965248108,
0.25
],
[
0.5,
0.6014685034751892,
0.75
],
[
0,
0.8985314965248108,
0.25
],
[
0,
0.436198890209198,
0.75
],
[
0.5,
0.0638011172413826,
0.25
],
[
0.5,
0... | {
"a": 4.778217792510986,
"b": 17.24067497253418,
"c": 4.559187889099121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaBi2 | hard_negative | false | null | 0 | 0 | -0.603138 | true | [
"metallic"
] | null |
mp-1077479 | [
"Eu",
"Bi"
] | [
63,
63,
63,
63,
83,
83,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0.5,
0.10202711820602417,
0.25
],
[
0,
0.39797288179397583,
0.75
],
[
0,
0.6020271182060242,
0.25
],
[
0.5,
0.8979728817939758,
0.75
],
[
0.5,
0.4368486702442169,
0.25
],
[
0,
0.06315132230520248,
0.75
],
[
0,
... | {
"a": 4.834754943847656,
"b": 17.403369903564453,
"c": 4.587972640991211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuBi2 | hard_negative | false | null | 0 | 0 | -0.716075 | true | [
"metallic"
] | null |
mp-1077503 | [
"Si",
"Ti"
] | [
22,
22,
22,
22,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0.6031180620193481,
0.75
],
[
0,
0.8968819379806519,
0.25
],
[
0,
0.10311807692050934,
0.75
],
[
0.5,
0.39688190817832947,
0.25
],
[
0.5,
0.9417485594749451,
0.75
],
[
0,
0.5582514405250549,
0.25
],
[
0,
0... | {
"a": 3.530210018157959,
"b": 13.518563270568848,
"c": 3.565173864364624,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TiSi2 | hard_negative | false | null | 0 | 0 | -0.538036 | true | [
"metallic"
] | null |
mp-1077545 | [
"C",
"Ca"
] | [
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.5,
0.6455238461494446,
0.25
],
[
0,
0.8544761538505554,
0.75
],
[
0,
0.14552387595176697,
0.25
],
[
0.5,
0.35447612404823303,
0.75
],
[
0.5,
0.9380718469619751,
0.39678826928138733
],
[
0,
0.5619281530380249,
0.603211700... | {
"a": 3.7395758628845215,
"b": 8.726757049560547,
"c": 4.746637344360352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaC2 | hard_negative | false | null | 0 | 0.065366 | -0.072664 | true | [
"metallic"
] | null |
mp-1077823 | [
"O",
"Te"
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.8538365960121155,
0.25
],
[
0.5,
0.6461634039878845,
0.75
],
[
0.5,
0.3538365960121155,
0.25
],
[
0,
0.14616340398788452,
0.75
],
[
0,
0.7499584555625916,
0.75
],
[
0.5,
0.7500415444374084,
0.25
],
[
0,
0.... | {
"a": 3.303981065750122,
"b": 13.448443412780762,
"c": 3.362138032913208,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TeO2 | general_inorganic | false | null | 1.2889 | 0.634571 | -0.860489 | false | [
"oxide"
] | null |
mp-1078361 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.24894699454307556,
0.75
],
[
0.5,
0.25105300545692444,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.748947024345398,
0.75
],
[
0,
0.751052975654602,
... | {
"a": 2.8723340034484863,
"b": 9.52736759185791,
"c": 7.31178617477417,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Fe2O3 | hard_negative | false | null | 0 | 0.236451 | -1.470641 | true | [
"oxide",
"metallic"
] | null |
mp-1078573 | [
"H",
"Ge"
] | [
32,
32,
32,
32,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 2 | [
[
0,
0.7422119975090027,
0.75
],
[
0.5,
0.7577880024909973,
0.25
],
[
0.5,
0.24221199750900269,
0.75
],
[
0,
0.2577880024909973,
0.25
],
[
0,
0.5167049765586853,
0.75
],
[
0.5,
0.9832950234413147,
0.25
],
[
0,
0.... | {
"a": 4.000686168670654,
"b": 10.19678020477295,
"c": 4.249228000640869,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | GeH4 | hard_negative | false | null | 0 | 0.363485 | 0.32788 | true | [
"metallic"
] | null |
mp-1078585 | [
"Al",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.6528351306915283,
0.31492751836776733,
0.75
],
[
0.3471648395061493,
0.31492751836776733,
0.25
],
[
0.3471648395061493,
0.6850724816322327,
0.25
],
[
0.6528351306915283,
0.6850724816322327,
0.75
],
[
0.1528351604938507,
0.8149275183677673,
... | {
"a": 7.478827476501465,
"b": 9.169528007507324,
"c": 5.590133190155029,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | GdAl | hard_negative | false | null | 0 | 0.001762 | -0.429163 | true | [
"metallic"
] | null |
mp-1078795 | [
"Ge",
"Tm"
] | [
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
0.08307705074548721,
0.25
],
[
0.5,
0.4169229567050934,
0.75
],
[
0.5,
0.583077073097229,
0.25
],
[
0,
0.916922926902771,
0.75
],
[
0,
0.4607762396335602,
0.25
],
[
0.5,
0.03922376036643982,
0.75
],
[
0.5,
0... | {
"a": 3.9797720909118652,
"b": 20.68546485900879,
"c": 3.8669064044952393,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmGe3 | hard_negative | false | null | 0 | 0.017528 | -0.430237 | true | [
"metallic"
] | null |
mp-1078955 | [
"Na",
"Tl"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
81,
81,
81,
81,
81,
81,
81,
81
] | 16 | 2 | [
[
0.32281649112701416,
0.8162484169006348,
0.25
],
[
0.6771835088729858,
0.8162484169006348,
0.75
],
[
0.6771835088729858,
0.18375156819820404,
0.75
],
[
0.32281649112701416,
0.18375156819820404,
0.25
],
[
0.8228164911270142,
0.3162484467029571... | {
"a": 7.918911457061768,
"b": 9.402663230895996,
"c": 6.338772296905518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NaTl | hard_negative | false | null | 0 | 0.045938 | -0.120191 | true | [
"metallic"
] | null |
mp-1078991 | [
"Te",
"Er"
] | [
68,
68,
68,
68,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0,
0.8281561732292175,
0.75
],
[
0.5,
0.6718438267707825,
0.25
],
[
0.5,
0.3281562030315399,
0.75
],
[
0,
0.17184379696846008,
0.25
],
[
0.5,
0.5758423805236816,
0.75
],
[
0,
0.9241576194763184,
0.25
],
[
0.5,
... | {
"a": 4.316689968109131,
"b": 26.06087303161621,
"c": 4.324490547180176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ErTe3 | hard_negative | false | null | 0 | 0.026607 | -1.001439 | true | [
"metallic"
] | null |
mp-1079421 | [
"Hg",
"U"
] | [
92,
92,
92,
92,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 16 | 2 | [
[
0.5,
0.8340340256690979,
0.75
],
[
0.5,
0.1659660041332245,
0.25
],
[
0,
0.3340339958667755,
0.75
],
[
0,
0.6659659743309021,
0.25
],
[
0.7519029974937439,
0.08268799632787704,
0.75
],
[
0.5,
0.3346030116081238,
0.75
],
... | {
"a": 6.845213890075684,
"b": 11.595897674560547,
"c": 5.0664238929748535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | UHg3 | hard_negative | false | null | 0 | 0.176982 | 0.176982 | true | [
"metallic"
] | null |
mp-1079460 | [
"Ti",
"Sn"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50
] | 16 | 2 | [
[
0.5,
0.32093244791030884,
0.75
],
[
0,
0.17906755208969116,
0.25
],
[
0.24119682610034943,
0.07320734113454819,
0.75
],
[
0.7411968111991882,
0.4267926514148712,
0.25
],
[
0.2588031589984894,
0.4267926514148712,
0.25
],
[
0.758803... | {
"a": 5.732756614685059,
"b": 10.497099876403809,
"c": 4.741438865661621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ti3Sn | hard_negative | false | null | 0 | 0 | -0.319054 | true | [
"metallic"
] | null |
mp-1079783 | [
"Al",
"Eu"
] | [
63,
63,
63,
63,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0.6584159731864929,
0.75
],
[
0.5,
0.8415840268135071,
0.25
],
[
0.5,
0.15841595828533173,
0.75
],
[
0,
0.3415840268135071,
0.25
],
[
0,
0.9427041411399841,
0.75
],
[
0.5,
0.5572958588600159,
0.25
],
[
0.5,
... | {
"a": 3.822432518005371,
"b": 12.594066619873047,
"c": 4.6259989738464355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuAl | hard_negative | false | null | 0 | 0.074368 | -0.280407 | true | [
"metallic"
] | null |
mp-1079902 | [
"H",
"Sn"
] | [
50,
50,
50,
50,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 2 | [
[
0.5,
0.773360013961792,
0.75
],
[
0,
0.726639986038208,
0.25
],
[
0,
0.273360013961792,
0.75
],
[
0.5,
0.2266400009393692,
0.25
],
[
0.5,
0.997065007686615,
0.25
],
[
0,
0.502934992313385,
0.75
],
[
0.5,
0.9413... | {
"a": 4.007693767547607,
"b": 13.464792251586914,
"c": 4.846523761749268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SnH4 | hard_negative | false | null | 0 | 0.193475 | 0.193475 | true | [
"metallic"
] | null |
mp-1080021 | [
"B",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0,
0.4310799241065979,
0.75
],
[
0.5,
0.0689200684428215,
0.25
],
[
0.5,
0.20237886905670166,
0.75
],
[
0,
0.29762113094329834,
0.25
],
[
0.5,
0.9310799241065979,
0.75
],
[
0,
0.5689200758934021,
0.25
],
[
0,
0... | {
"a": 3.321859359741211,
"b": 19.58249282836914,
"c": 3.137955904006958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Nb2B3 | hard_negative | false | null | 0 | 0 | -0.771061 | true | [
"metallic"
] | null |
mp-1080094 | [
"Sr",
"Hg"
] | [
38,
38,
38,
38,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 16 | 2 | [
[
0,
0.33391401171684265,
0.75
],
[
0.5,
0.16608600318431854,
0.25
],
[
0.5,
0.8339139819145203,
0.75
],
[
0,
0.6660860180854797,
0.25
],
[
0.7675600051879883,
0.07778099924325943,
0.75
],
[
0.5,
0.34281298518180847,
0.75
... | {
"a": 6.814956188201904,
"b": 12.553861618041992,
"c": 5.337113857269287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrHg3 | hard_negative | false | null | 0 | 0.004652 | -0.415845 | true | [
"metallic"
] | null |
mp-1080340 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0.6157339811325073,
0.75
],
[
0,
0.8842660188674927,
0.25
],
[
0,
0.11573400348424911,
0.75
],
[
0.5,
0.3842659890651703,
0.25
],
[
0.5,
0.7452449798583984,
0.25
],
[
0,
0.7547550201416016,
0.75
],
[
0.5,
... | {
"a": 3.975548028945923,
"b": 15.773801803588867,
"c": 4.59368896484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeSe2 | hard_negative | false | null | 0 | 0.220685 | -1.718443 | true | [
"metallic"
] | null |
mp-1080361 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
... | 144 | 2 | [
[
0.5,
0.7255562543869019,
0.44032934308052063
],
[
0.5,
0.27444374561309814,
0.5596706867218018
],
[
0.5,
0.7255562543869019,
0.059670671820640564
],
[
0.5,
0.27444374561309814,
0.9403293132781982
],
[
0.5,
0.8745941519737244,
0.4380484521... | {
"a": 24.352848052978516,
"b": 34.18215560913086,
"c": 14.28012752532959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeSe2 | general_inorganic | false | null | 0.9843 | 0.547343 | -1.391786 | false | null | null |
mp-1080793 | [
"Te",
"Pu"
] | [
94,
94,
94,
94,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0.5,
0.32915300130844116,
0.25
],
[
0,
0.17084701359272003,
0.75
],
[
0,
0.8291530013084412,
0.25
],
[
0.5,
0.6708469986915588,
0.75
],
[
0,
0.07454109191894531,
0.25
],
[
0.5,
0.4254589080810547,
0.75
],
[
0,
... | {
"a": 4.384424686431885,
"b": 26.155536651611328,
"c": 4.373810291290283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PuTe3 | hard_negative | false | null | 0 | 0 | -0.929513 | true | [
"metallic"
] | null |
mp-1084830 | [
"Ge",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0.5,
0.5474299192428589,
0.25
],
[
0,
0.9525700807571411,
0.75
],
[
0.5,
0.7253544330596924,
0.75
],
[
0,
0.7746455669403076,
0.25
],
[
0,
0.0474298894405365,
0.25
],
[
0.5,
0.4525701105594635,
0.75
],
[
0,
0.2... | {
"a": 4.592009544372559,
"b": 13.849651336669922,
"c": 6.769162178039551,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaGe | hard_negative | false | null | 0 | 0 | -0.950546 | true | [
"metallic"
] | null |
mp-1084847 | [
"Te",
"Tb"
] | [
65,
65,
65,
65,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0,
0.8287811875343323,
0.75
],
[
0.5,
0.6712188124656677,
0.25
],
[
0.5,
0.32878121733665466,
0.75
],
[
0,
0.17121878266334534,
0.25
],
[
0.5,
0.5753540396690369,
0.75
],
[
0,
0.9246459603309631,
0.25
],
[
0.5,
... | {
"a": 4.336984634399414,
"b": 26.331085205078125,
"c": 4.338657379150391,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbTe3 | hard_negative | false | null | 0 | 0 | -1.071144 | true | [
"metallic"
] | null |
mp-1087495 | [
"B",
"Tc"
] | [
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
5,
5,
5,
5
] | 16 | 2 | [
[
0,
0.1351095736026764,
0.43932580947875977
],
[
0.5,
0.3648904263973236,
0.5606741905212402
],
[
0,
0.1351095736026764,
0.06067417934536934
],
[
0.5,
0.3648904263973236,
0.9393258094787598
],
[
0,
0.42489805817604065,
0.25
],
[
0.... | {
"a": 2.9100327491760254,
"b": 9.191841125488281,
"c": 7.198648929595947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Tc3B | hard_negative | false | null | 0 | 0 | -0.298798 | true | [
"metallic"
] | null |
mp-1091387 | [
"Ca",
"Hg"
] | [
20,
20,
20,
20,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 16 | 2 | [
[
0,
0.3330889940261841,
0.75
],
[
0.5,
0.16691100597381592,
0.25
],
[
0.5,
0.8330889940261841,
0.75
],
[
0,
0.6669110059738159,
0.25
],
[
0.7538530230522156,
0.08148899674415588,
0.75
],
[
0.5,
0.3343319892883301,
0.75
],... | {
"a": 6.538023948669434,
"b": 12.00855827331543,
"c": 5.215929985046387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaHg3 | hard_negative | false | null | 0 | 0.006355 | -0.416345 | true | [
"metallic"
] | null |
mp-1094115 | [
"O",
"Na"
] | [
11,
11,
11,
11,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0.8769009709358215,
0.75
],
[
0.5,
0.6230990290641785,
0.25
],
[
0.5,
0.3769010007381439,
0.75
],
[
0,
0.12309899926185608,
0.25
],
[
0,
0.5938599705696106,
0.75
],
[
0.5,
0.9061400294303894,
0.25
],
[
0.5,
... | {
"a": 3.337477922439575,
"b": 8.632993698120117,
"c": 3.5175859928131104,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Na2O2 | hard_negative | false | null | 0 | 0.213636 | -1.08446 | true | [
"oxide",
"metallic"
] | null |
mp-1094145 | [
"Mg",
"Fe"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
26,
26,
26,
26
] | 12 | 2 | [
[
0,
0.0852539986371994,
0.25
],
[
0.5,
0.4147459864616394,
0.75
],
[
0.5,
0.21695999801158905,
0.25
],
[
0,
0.28303998708724976,
0.75
],
[
0.5,
0.5852540135383606,
0.25
],
[
0,
0.9147459864616394,
0.75
],
[
0,
0... | {
"a": 4.683229923248291,
"b": 14.693081855773926,
"c": 3.1248209476470947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Fe | hard_negative | false | null | 0 | 0.167076 | 0.167076 | true | [
"metallic"
] | null |
mp-1094163 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.6096159815788269,
0.25
],
[
0,
0.8903840184211731,
0.75
],
[
0,
0.1096159964799881,
0.25
],
[
0.5,
0.3903839886188507,
0.75
],
[
0.5,
0.9432960152626038,
0.25
],
[
0,
0.7801949977874756,
0.25
],
[
0.5,
0... | {
"a": 3.3933300971984863,
"b": 17.922351837158203,
"c": 5.659842014312744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaMg2 | hard_negative | false | null | 0 | 0.087539 | -0.019312 | true | [
"metallic"
] | null |
mp-1094170 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.5555499792098999,
0.25
],
[
0.5,
0.7248510122299194,
0.25
],
[
0,
0.7751489877700806,
0.75
],
[
0.5,
0.9444500207901001,
0.75
],
[
0.5,
0.05555000156164169,
0.25
],
[
0,
0.22485099732875824,
0.25
],
[
0.5,
... | {
"a": 3.6453399658203125,
"b": 18.54840850830078,
"c": 5.7496562004089355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | La2Mg | hard_negative | false | null | 0 | 0.099543 | 0.03234 | true | [
"metallic"
] | null |
mp-1094196 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50
] | 12 | 2 | [
[
0.6737560033798218,
0.6669930219650269,
0.25
],
[
0.17375600337982178,
0.8330069780349731,
0.25
],
[
0.3262439966201782,
0.6669930219650269,
0.75
],
[
0.8262439966201782,
0.8330069780349731,
0.75
],
[
0.17375600337982178,
0.16699300706386566,... | {
"a": 5.343048095703125,
"b": 9.779753684997559,
"c": 5.5009660720825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Sn | hard_negative | false | null | 0 | 0.119928 | -0.047171 | true | [
"metallic"
] | null |
mp-1094198 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.2997260093688965,
0,
0.75
],
[
0.7002739906311035,
0,
0.25
],
[
0.7997260093688965,
0.5,
0.75
],
[
0.2002740055322647,
0.5,
0.25
],
[
0.8306005001068115,
0.18370449542999268,
0.75
],
[
0.3306005001068115,
0.3162955045700073,... | {
"a": 4.834978103637695,
"b": 9.110143661499023,
"c": 4.671580791473389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgZn2 | hard_negative | false | null | 0 | 0.080345 | -0.050285 | true | [
"metallic"
] | null |
mp-1094235 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.7208970189094543,
0.25
],
[
0.5,
0.7791029810905457,
0.75
],
[
0.5,
0.22089700400829315,
0.25
],
[
0,
0.27910301089286804,
0.75
],
[
0.5,
0.8811169862747192,
0.25
],
[
0.5,
0.5585950016975403,
0.25
],
[
0,
... | {
"a": 3.4353060722351074,
"b": 15.686417579650879,
"c": 5.759882926940918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgSn2 | hard_negative | false | null | 0 | 0.120403 | 0.036854 | true | [
"metallic"
] | null |
mp-1094272 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50
] | 12 | 2 | [
[
0.7576159834861755,
0.3367539942264557,
0.75
],
[
0.2576160132884979,
0.1632460057735443,
0.75
],
[
0.24238400161266327,
0.3367539942264557,
0.25
],
[
0.7423840165138245,
0.1632460057735443,
0.25
],
[
0.2576160132884979,
0.8367540240287781,
... | {
"a": 5.288084030151367,
"b": 9.75948429107666,
"c": 5.270752906799316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Zr2Sn | hard_negative | false | null | 0 | 0.084943 | -0.484303 | true | [
"metallic"
] | null |
mp-1094275 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0,
0.5528389811515808,
0.25
],
[
0.5,
0.9471610188484192,
0.75
],
[
0.5,
0.0528389997780323,
0.25
],
[
0,
0.4471609890460968,
0.75
],
[
0,
0.8730589747428894,
0.25
],
[
0.5,
0.7251949906349182,
0.25
],
[
0,
0.7... | {
"a": 2.9083659648895264,
"b": 15.915422439575195,
"c": 4.871784210205078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgTi2 | hard_negative | false | null | 0 | 0.088251 | 0.088251 | true | [
"metallic"
] | null |
mp-1094279 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.5689629912376404,
0.25
],
[
0.5,
0.9310370087623596,
0.75
],
[
0.5,
0.06896299868822098,
0.25
],
[
0,
0.4310370087623596,
0.75
],
[
0,
0.8732349872589111,
0.25
],
[
0.5,
0.7348290085792542,
0.25
],
[
0,
0.... | {
"a": 3.7651679515838623,
"b": 18.21253776550293,
"c": 5.592352867126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrMg2 | hard_negative | false | null | 0 | 0.116984 | 0.026823 | true | [
"metallic"
] | null |
mp-1094281 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12
] | 12 | 2 | [
[
0.24709272384643555,
0.1410360038280487,
0.75
],
[
0.7470927238464355,
0.3589639961719513,
0.75
],
[
0.7529072761535645,
0.1410360038280487,
0.25
],
[
0.25290727615356445,
0.3589639961719513,
0.25
],
[
0.7470927238464355,
0.6410360336303711,
... | {
"a": 5.932111740112305,
"b": 14.799630165100098,
"c": 5.926058769226074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Sr2Mg | hard_negative | false | null | 0 | 0.049231 | 0.00415 | true | [
"metallic"
] | null |
mp-1094344 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22
] | 12 | 2 | [
[
0,
0.7869660258293152,
0.25
],
[
0.5,
0.6096090078353882,
0.25
],
[
0,
0.8903909921646118,
0.75
],
[
0.5,
0.7130339741706848,
0.75
],
[
0.5,
0.2869659960269928,
0.25
],
[
0,
0.10960900038480759,
0.25
],
[
0.5,
... | {
"a": 3.0157880783081055,
"b": 16.574527740478516,
"c": 4.914175987243652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Ti | hard_negative | false | null | 0 | 0.128726 | 0.128726 | true | [
"metallic"
] | null |
mp-1094389 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
12,
12,
12,
12
] | 12 | 2 | [
[
0.2465839982032776,
0.15625999867916107,
0.75
],
[
0.7465839982032776,
0.34373998641967773,
0.75
],
[
0.7534160017967224,
0.15625999867916107,
0.25
],
[
0.2534160017967224,
0.34373998641967773,
0.25
],
[
0.7465839982032776,
0.6562600135803223... | {
"a": 5.237229824066162,
"b": 12.804092407226562,
"c": 5.2357659339904785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Y2Mg | hard_negative | false | null | 0 | 0.033438 | -0.016147 | true | [
"metallic"
] | null |
mp-1094403 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.6073909997940063,
0.25
],
[
0,
0.8926090002059937,
0.75
],
[
0,
0.10739099979400635,
0.25
],
[
0.5,
0.39260900020599365,
0.75
],
[
0.5,
0.9420750141143799,
0.25
],
[
0,
0.7793164849281311,
0.25
],
[
0.5,
... | {
"a": 3.3525819778442383,
"b": 17.23785972595215,
"c": 5.46681022644043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YMg2 | hard_negative | false | null | 0 | 0.070437 | 0.007313 | true | [
"metallic"
] | null |
mp-1094422 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
0.9074167609214783,
0.25
],
[
0.5,
0.7176224589347839,
0.25
],
[
0,
0.7823775410652161,
0.75
],
[
0.5,
0.5925832390785217,
0.75
],
[
0.5,
0.40741676092147827,
0.25
],
[
0,
0.21762247383594513,
0.25
],
[
0.5,
... | {
"a": 3.1799612045288086,
"b": 15.149823188781738,
"c": 4.727144718170166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Zn | hard_negative | false | null | 0 | 0.03655 | -0.034286 | true | [
"metallic"
] | null |
mp-1094516 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0.6841170191764832,
0,
0.75
],
[
0.31588301062583923,
0,
0.25
],
[
0.18411700427532196,
0.5,
0.75
],
[
0.8158829808235168,
0.5,
0.25
],
[
0.1996079981327057,
0.8341739773750305,
0.75
],
[
0.1996079981327057,
0.1658259928226471... | {
"a": 5.88213586807251,
"b": 9.395243644714355,
"c": 5.6069512367248535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgSb2 | hard_negative | false | null | 0 | 0.145856 | -0.091995 | true | [
"metallic"
] | null |
mp-1094546 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0.9457209706306458,
0.25
],
[
0,
0.6176819801330566,
0.25
],
[
0.5,
0.8823180198669434,
0.75
],
[
0.5,
0.5542790293693542,
0.75
],
[
0.5,
0.44572100043296814,
0.25
],
[
0.5,
0.11768200248479843,
0.25
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[
0,
... | {
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"b": 15.419666290283203,
"c": 5.407711029052734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Sb | hard_negative | false | null | 0 | 0.245277 | -0.111499 | true | [
"metallic"
] | null |
mp-1094574 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.7209823131561279,
0.25
],
[
0.5,
0.7790176868438721,
0.75
],
[
0.5,
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0.25
],
[
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0.75
],
[
0.5,
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0.25
],
[
0.5,
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0.25
],
[
0,
... | {
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"b": 16.255022048950195,
"c": 5.139652252197266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LiMg2 | hard_negative | true | 4 | 0 | 0.038412 | -0.017338 | true | [
"li",
"metallic"
] | null |
mp-1094586 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12
] | 12 | 2 | [
[
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0.16157858073711395,
0.75
],
[
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0.33842140436172485,
0.75
],
[
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0.25
],
[
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0.33842140436172485,
0.25
],
[
0.32790571451187134,
0.6615785956382... | {
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"b": 9.20175552368164,
"c": 5.070803165435791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Li2Mg | hard_negative | true | 8 | 0 | 0.010662 | -0.024146 | true | [
"li",
"metallic"
] | null |
mp-1094613 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31
] | 12 | 2 | [
[
0.5,
0.8801249861717224,
0.25
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[
0.5,
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0.25
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[
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0.75
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[
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[
0,
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0.25
],
[
0,
0.059856001287698746,
0.25
],
[
0.5,
0... | {
"a": 3.023482084274292,
"b": 15.689461708068848,
"c": 5.322920799255371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2Ga | hard_negative | false | null | 0 | 0.085282 | -0.031378 | true | [
"metallic"
] | null |
mp-1094616 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
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0.25
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[
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[
0.5,
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[
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[
0,
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[
0.5,
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0.25
],
[
0,
0.... | {
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"b": 14.575584411621094,
"c": 4.893218040466309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgGa2 | hard_negative | false | null | 0 | 0.069695 | -0.04988 | true | [
"metallic"
] | null |
mp-1095654 | [
"Si",
"Ag"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 24 | 2 | [
[
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[
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[
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[
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],
[
0,
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0.8888900279998... | {
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"c": 8.886369705200195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SiAg2 | hard_negative | false | null | 0 | 0.5366 | 0.5366 | true | [
"metallic"
] | null |
mp-1096799 | [
"O",
"Al"
] | [
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.668133020401001,
0.25
],
[
0.5,
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0.75
],
[
0.5,
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[
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],
[
0.5,
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0.25
],
[
0,
0.7058159708976746,
0.75
],
[
0.5,
0.... | {
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"b": 10.805665969848633,
"c": 3.6466119289398193,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | AlO2 | hard_negative | false | null | 0 | 0.295256 | -2.560203 | true | [
"oxide",
"metallic"
] | null |
mp-1096967 | [
"F",
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] | [
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26,
26,
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26,
26,
26,
26,
26,
26,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 48 | 2 | [
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[
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[
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],
[
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... | {
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"c": 7.441041946411133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | FeF3 | general_inorganic | false | null | 3.0128 | 0.011904 | -2.636868 | false | [
"halide"
] | null |
mp-1096968 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
... | 192 | 2 | [
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[
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[
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],
[
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],
[
0.5,
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0.064249001... | {
"a": 20.874807357788086,
"b": 25.51425552368164,
"c": 9.158105850219727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CrN2 | hard_negative | false | null | 0 | 0.367629 | -0.131829 | true | [
"metallic"
] | null |
mp-1097 | [
"B",
"Ta"
] | [
73,
73,
73,
73,
5,
5,
5,
5
] | 8 | 2 | [
[
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[
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[
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[
0,
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],
[
0,
0... | {
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"b": 8.694085121154785,
"c": 3.1570827960968018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TaB | hard_negative | false | null | 0 | 0 | -0.863821 | true | [
"metallic"
] | null |
mp-1097003 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
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[
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[
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],
[
0,
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],
[
0.5,
0... | {
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"b": 11.128580093383789,
"c": 3.8973140716552734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | FeO2 | hard_negative | false | null | 0 | 0.275569 | -1.147007 | true | [
"oxide",
"metallic"
] | null |
mp-1097008 | [
"O",
"K"
] | [
19,
19,
19,
19,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0.8700550198554993,
0.25
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[
0.5,
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0.75
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[
0.5,
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[
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[
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],
[
0.5,
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],
[
0.5,
... | {
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"b": 9.872477531433105,
"c": 4.028988838195801,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | K2O2 | hard_negative | false | null | 0 | 0.268374 | -1.016584 | true | [
"oxide",
"metallic"
] | null |
mp-1097041 | [
"O",
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] | [
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77,
77,
77,
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
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[
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[
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[
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0
],
[
0.75,
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0
],
[
0.33171194791793823,
... | {
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"b": 7.223891258239746,
"c": 7.286947727203369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | IrO3 | hard_negative | false | null | 0 | 0 | -0.982198 | true | [
"oxide",
"metallic"
] | null |
mp-1102409 | [
"Mn",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
[
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],
[
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],
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[
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],
[
0,
0.16827000677585602,
0.937381982803344... | {
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"b": 8.928930282592773,
"c": 8.517960548400879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ErMn2 | hard_negative | false | null | 0 | 0.153556 | 0.024256 | true | [
"metallic"
] | null |
mp-1102507 | [
"Mn",
"Nd"
] | [
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60,
60,
60,
60,
60,
60,
60,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
[
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],
[
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],
[
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],
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],
[
0,
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],
... | {
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"b": 8.939576148986816,
"c": 8.847381591796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NdMn2 | hard_negative | false | null | 0 | 0.302301 | 0.302301 | true | [
"metallic"
] | null |
mp-1102799 | [
"Mn",
"Sm"
] | [
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62,
62,
62,
62,
62,
62,
62,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
[
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],
[
0.5,
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],
[
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],
[
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],
[
0,
0.3346090018749237,
0.9364569783210754... | {
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"b": 8.742950439453125,
"c": 8.971067428588867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SmMn2 | hard_negative | false | null | 0 | 0.145981 | 0.145981 | true | [
"metallic"
] | null |
mp-1103747 | [
"Ge",
"Ba"
] | [
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56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 28 | 2 | [
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[
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[
0,
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[
0,
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],
[
0.5,
0.2512109875679016,
0.53628599643... | {
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"b": 10.929754257202148,
"c": 12.480497360229492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaGe6 | hard_negative | false | null | 0 | 0.060501 | -0.166751 | true | [
"metallic"
] | null |
mp-1103932 | [
"Te",
"Dy"
] | [
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66,
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66,
66,
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66,
66,
52,
52,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 28 | 2 | [
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[
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[
0.5,
0... | {
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"b": 43.931365966796875,
"c": 4.373701095581055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Dy2Te5 | hard_negative | false | null | 0 | 0.061008 | -1.139798 | true | [
"metallic"
] | null |
mp-1104010 | [
"Te",
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] | [
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55,
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55,
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55,
55,
52,
52,
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52,
52,
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52,
52,
52,
52,
52,
52,
52,
52
] | 28 | 2 | [
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[
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[
0,
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],
[
0,
0... | {
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"c": 10.357160568237305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Cs2Te5 | general_inorganic | false | null | 0.3998 | 0.15205 | -0.510823 | false | null | null |
mp-1104180 | [
"Te",
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] | [
59,
59,
59,
59,
59,
59,
59,
59,
52,
52,
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52,
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52,
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52,
52,
52,
52,
52,
52,
52
] | 28 | 2 | [
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[
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[
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],
[
0,
... | {
"a": 4.465179920196533,
"b": 45.0842399597168,
"c": 4.464766025543213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Pr2Te5 | hard_negative | false | null | 0 | 0.033756 | -1.260647 | true | [
"metallic"
] | null |
mp-1104212 | [
"Te",
"La"
] | [
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57,
52,
52,
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52,
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52,
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52,
52,
52,
52,
52,
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52,
52,
52,
52
] | 28 | 2 | [
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[
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mp-1104233 | [
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mp-1104400 | [
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mp-1104486 | [
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mp-1104514 | [
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mp-1104531 | [
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mp-1104563 | [
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mp-1104890 | [
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mp-1105026 | [
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mp-1105801 | [
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mp-1105835 | [
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mp-1106000 | [
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mp-1106034 | [
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} | 63 | Th3Tl5 | hard_negative | false | null | 0 | 0.011814 | -0.235092 | true | [
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mp-1106153 | [
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} | 63 | Er3In5 | hard_negative | false | null | 0 | 0 | -0.556958 | true | [
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mp-1106334 | [
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} | 63 | Sm3Tl5 | hard_negative | false | null | 0 | 0 | -0.341984 | true | [
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mp-1119 | [
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} | 63 | Nd2Te5 | hard_negative | false | null | 0 | 0 | -1.286536 | true | [
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mp-1120823 | [
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} | 63 | V4Bi3 | hard_negative | false | null | 0 | 0.275841 | 0.275841 | true | [
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mp-11228 | [
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} | 63 | YAl | hard_negative | false | null | 0 | 0 | -0.468429 | true | [
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mp-11233 | [
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} | 63 | ZrAl | hard_negative | false | null | 0 | 0.018204 | -0.529345 | true | [
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mp-11243 | [
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0.75
],
[
0,
0.13890127837657928,
0.25
],
[
0,
0.8610987067222595,
0.75
],
[
0.5,
0.6389012932777405,
0.25
],
[
0.5,
0.08866958320140839,
0.75
],
[
0,
0.4113304018974304,
0.25
],
[
0,
0... | {
"a": 3.6811015605926514,
"b": 10.795133590698242,
"c": 4.603621482849121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ErAu | hard_negative | false | null | 0 | 0 | -0.996126 | true | [
"metallic"
] | null |
mp-11295 | [
"Cd",
"Dy"
] | [
66,
66,
66,
66,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0.5,
0.8647029995918274,
0.25
],
[
0.5,
0.1352970153093338,
0.75
],
[
0,
0.364702969789505,
0.25
],
[
0,
0.6352970004081726,
0.75
],
[
0.5,
0.3250126838684082,
0.25
],
[
0.5,
0.6749873161315918,
0.75
],
[
0.2143272... | {
"a": 7.115828990936279,
"b": 10.812614440917969,
"c": 4.8274922370910645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | DyCd3 | hard_negative | false | null | 0 | 0 | -0.24369 | true | [
"metallic"
] | null |
mp-11302 | [
"Cd",
"Ho"
] | [
67,
67,
67,
67,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0.5,
0.8637483716011047,
0.75
],
[
0.5,
0.13625164330005646,
0.25
],
[
0,
0.36374834179878235,
0.75
],
[
0,
0.6362516283988953,
0.25
],
[
0.5,
0.3262716233730316,
0.75
],
[
0.5,
0.6737284064292908,
0.25
],
[
0.7831... | {
"a": 7.071761131286621,
"b": 10.788214683532715,
"c": 4.829732418060303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HoCd3 | hard_negative | false | null | 0 | 0 | -0.234985 | true | [
"metallic"
] | null |
mp-11306 | [
"Cd",
"Lu"
] | [
71,
71,
71,
71,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0.5,
0.8715068101882935,
0.25
],
[
0.5,
0.12849317491054535,
0.75
],
[
0,
0.37150683999061584,
0.25
],
[
0,
0.6284931898117065,
0.75
],
[
0.5,
0.32111772894859314,
0.25
],
[
0.5,
0.6788823008537292,
0.75
],
[
0.214... | {
"a": 7.149552345275879,
"b": 10.51569652557373,
"c": 4.774314880371094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LuCd3 | hard_negative | false | null | 0 | 0 | -0.267396 | true | [
"metallic"
] | null |
mp-11322 | [
"Si",
"Zr"
] | [
40,
40,
40,
40,
14,
14,
14,
14
] | 8 | 2 | [
[
0.5,
0.8548504114151001,
0.25
],
[
0,
0.6451495885848999,
0.75
],
[
0,
0.3548504412174225,
0.25
],
[
0.5,
0.1451495736837387,
0.75
],
[
0.5,
0.5781495571136475,
0.25
],
[
0,
0.9218504428863525,
0.75
],
[
0,
0.0... | {
"a": 3.7713770866394043,
"b": 9.947200775146484,
"c": 3.7568445205688477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrSi | hard_negative | false | null | 0 | 0 | -0.984007 | true | [
"metallic"
] | null |
mp-11404 | [
"Ga",
"Pr"
] | [
59,
59,
59,
59,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.13885697722434998,
0.75
],
[
0.5,
0.36114302277565,
0.25
],
[
0.5,
0.6388569474220276,
0.75
],
[
0,
0.8611430525779724,
0.25
],
[
0,
0.4311467707157135,
0.75
],
[
0.5,
0.0688532143831253,
0.25
],
[
0.5,
0.... | {
"a": 4.523067951202393,
"b": 11.33887767791748,
"c": 4.203131675720215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PrGa | hard_negative | false | null | 0 | 0 | -0.673322 | true | [
"metallic"
] | null |
mp-11411 | [
"Sc",
"Ga"
] | [
21,
21,
21,
21,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.8624377846717834,
0.25
],
[
0.5,
0.6375622153282166,
0.75
],
[
0.5,
0.36243778467178345,
0.25
],
[
0,
0.13756221532821655,
0.75
],
[
0,
0.580801248550415,
0.25
],
[
0.5,
0.919198751449585,
0.75
],
[
0.5,
0... | {
"a": 4.065841197967529,
"b": 10.182796478271484,
"c": 3.8578579425811768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ScGa | hard_negative | false | null | 0 | 0 | -0.67746 | true | [
"metallic"
] | null |
mp-11417 | [
"Ga",
"Tb"
] | [
65,
65,
65,
65,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.13903425633907318,
0.75
],
[
0.5,
0.360965758562088,
0.25
],
[
0.5,
0.6390342712402344,
0.75
],
[
0,
0.8609657287597656,
0.25
],
[
0,
0.4255114793777466,
0.75
],
[
0.5,
0.07448852807283401,
0.25
],
[
0.5,
... | {
"a": 4.346893787384033,
"b": 10.882797241210938,
"c": 4.057506084442139,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbGa | hard_negative | false | null | 0 | 0 | -0.751093 | true | [
"metallic"
] | null |
mp-11420 | [
"Ga",
"Y"
] | [
39,
39,
39,
39,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.13907140493392944,
0.75
],
[
0.5,
0.36092859506607056,
0.25
],
[
0.5,
0.6390714049339294,
0.75
],
[
0,
0.8609285950660706,
0.25
],
[
0,
0.42575860023498535,
0.75
],
[
0.5,
0.07424139231443405,
0.25
],
[
0.5,
... | {
"a": 4.332764148712158,
"b": 10.849780082702637,
"c": 4.064527988433838,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YGa | hard_negative | false | null | 0 | 0 | -0.64666 | true | [
"metallic"
] | null |
mp-11427 | [
"Pd",
"Gd"
] | [
64,
64,
64,
64,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0.13798506557941437,
0.25
],
[
0.5,
0.3620149493217468,
0.75
],
[
0.5,
0.6379850506782532,
0.25
],
[
0,
0.8620149493217468,
0.75
],
[
0,
0.41437259316444397,
0.25
],
[
0.5,
0.08562739193439484,
0.75
],
[
0.5,
... | {
"a": 3.793118953704834,
"b": 10.686726570129395,
"c": 4.517743110656738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | GdPd | hard_negative | false | null | 0 | 0 | -0.85439 | true | [
"metallic"
] | null |
mp-1168 | [
"Te",
"Hf"
] | [
72,
72,
72,
72,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 24 | 2 | [
[
0.5,
0.18590405583381653,
0.75
],
[
0,
0.31409594416618347,
0.25
],
[
0,
0.6859040260314941,
0.75
],
[
0.5,
0.8140959739685059,
0.25
],
[
0,
0.21359410881996155,
0.4343089163303375
],
[
0.5,
0.28640589118003845,
0.56569111... | {
"a": 4.017189025878906,
"b": 15.286744117736816,
"c": 13.834307670593262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfTe5 | hard_negative | false | null | 0 | 0 | -0.516665 | true | [
"metallic"
] | null |
mp-1179094 | [
"H",
"Sr"
] | [
38,
38,
38,
38,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0.5,
0.1620050072669983,
0.25
],
[
0,
0.3379949927330017,
0.75
],
[
0,
0.6620050072669983,
0.25
],
[
0.5,
0.8379949927330017,
0.75
],
[
0,
0.3317030072212219,
0.25
],
[
0.5,
0.16829699277877808,
0.75
],
[
0,
0,... | {
"a": 4.090618133544922,
"b": 7.171473979949951,
"c": 5.730836868286133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrH2 | general_inorganic | false | null | 1.2783 | 0.044133 | -0.603447 | false | null | null |
mp-1179108 | [
"O",
"Sc"
] | [
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.6635710000991821,
0.25
],
[
0.5,
0.8364289999008179,
0.75
],
[
0.5,
0.16357100009918213,
0.25
],
[
0,
0.33642899990081787,
0.75
],
[
0.5,
0.7843030095100403,
0.25
],
[
0,
0.7156969904899597,
0.75
],
[
0.5,
... | {
"a": 3.359992027282715,
"b": 11.621766090393066,
"c": 3.9706931114196777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ScO2 | hard_negative | false | null | 0 | 0.328212 | -2.979065 | true | [
"oxide",
"metallic"
] | null |
mp-11799 | [
"Ni",
"Pr"
] | [
59,
59,
59,
59,
28,
28,
28,
28
] | 8 | 2 | [
[
0.5,
0.8630416393280029,
0.75
],
[
0,
0.6369583606719971,
0.25
],
[
0,
0.3630416691303253,
0.75
],
[
0.5,
0.13695834577083588,
0.25
],
[
0.5,
0.5693030953407288,
0.75
],
[
0,
0.9306969046592712,
0.25
],
[
0,
0.... | {
"a": 3.838179349899292,
"b": 10.66380500793457,
"c": 4.323962688446045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PrNi | hard_negative | false | null | 0 | 0 | -0.285583 | true | [
"metallic"
] | null |
mp-1180757 | [
"N",
"K"
] | [
19,
19,
19,
19,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0.3737730085849762,
0.75
],
[
0,
0.126227006316185,
0.25
],
[
0,
0.8737729787826538,
0.75
],
[
0.5,
0.6262270212173462,
0.25
],
[
0.5,
0.3737879991531372,
0.25
],
[
0,
0.1262120008468628,
0.75
],
[
0.5,
0.... | {
"a": 3.1502881050109863,
"b": 11.078009605407715,
"c": 5.592986106872559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | KN2 | hard_negative | false | null | 0 | 1.229332 | 1.032788 | true | [
"metallic"
] | null |
mp-1181499 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.6672530174255371,
0.25
],
[
0,
0.8327469825744629,
0.75
],
[
0,
0.16725300252437592,
0.25
],
[
0.5,
0.3327470123767853,
0.75
],
[
0,
0.5514860153198242,
0.25
],
[
0.5,
0.9485139846801758,
0.75
],
[
0,
0.... | {
"a": 2.8252298831939697,
"b": 10.421493530273438,
"c": 4.343423843383789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CuO2 | hard_negative | false | null | 0 | 0.211549 | -0.498349 | true | [
"oxide",
"metallic"
] | null |
mp-1181521 | [
"Ge",
"Cs"
] | [
55,
55,
55,
55,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0.3517630100250244,
0.75
],
[
0.5,
0.14823700487613678,
0.25
],
[
0.5,
0.8517630100250244,
0.75
],
[
0,
0.6482369899749756,
0.25
],
[
0,
0.05225000157952309,
0.75
],
[
0.5,
0.4477500021457672,
0.25
],
[
0.5,
... | {
"a": 5.765604019165039,
"b": 14.233960151672363,
"c": 4.126784801483154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CsGe | hard_negative | false | null | 0 | 0.139904 | -0.06553 | true | [
"metallic"
] | null |
mp-1182832 | [
"Ge",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.5,
0.7039300799369812,
0
],
[
0.6551603078842163,
0,
0.25
],
[
0.5,
0.7039300799369812,
0.5
],
[
0.5,
0.2960699200630188,
0
],
[
0.5,
0.2960699200630188,
0.5
],
[
0.3448396921157837,
0,
0.75
],
[
0,
0.2039300... | {
"a": 17.939098358154297,
"b": 24.474924087524414,
"c": 25.796110153198242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Eu3Ge5 | hard_negative | false | null | 0.0098 | 3.586205 | 2.922004 | false | null | null |
mp-1183085 | [
"Mg",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.7742234468460083,
0.25
],
[
0.5,
0.5833237171173096,
0.25
],
[
0.5,
0.7257765531539917,
0.75
],
[
0,
0.9166762828826904,
0.75
],
[
0.5,
0.2742234170436859,
0.25
],
[
0,
0.08332371711730957,
0.25
],
[
0,
0.... | {
"a": 4.176953315734863,
"b": 18.69671058654785,
"c": 6.027950286865234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ac2Mg | hard_negative | false | null | 0 | 0.03305 | -0.006879 | true | [
"metallic"
] | null |
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