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-977351 | [
"S",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.02328975684940815
],
[
0,
0,
0.1433769166469574
],
[
0.6666666865348816,
0.3333333432674408,
0.1899564266204834
],
[
0.3333333432674408,
0.6666666865348816,
0.3100435733795166
],
[
0,
0,
0.3566230... | {
"a": 7.619775772094727,
"b": 7.619775772094727,
"c": 19.59724235534668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ac2S3 | general_inorganic | false | null | 3.0275 | 0.0527 | -2.440364 | false | [
"sulfide"
] | null |
mp-978093 | [
"S",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0,
0,
0.8503090739250183
],
[
0.6666666865348816,
0.3333333432674408,
0.9830242395401001
],
[
0.3333333432674408,
0.6666666865348816,
0.016975756734609604
],
[
0,
0,
0.1496909111738205
],
[
0.6666666865348816,
0.3333333432674408,
0.183642... | {
"a": 6.840555667877197,
"b": 6.840555667877197,
"c": 18.392803192138672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ho2S3 | general_inorganic | false | null | 2.4745 | 0.008039 | -2.368371 | false | [
"sulfide"
] | null |
mp-978968 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.0025332733057439327,
0.6666666865348816,
0.9166666865348816
],
[
0.6641333699226379,
0.9974667429924011,
0.9166666865348816
],
[
0.3333333432674408,
0.3358666002750397,
0.9166666865348816
],
[
0.6666666865348816,
0.6641333699226379,
0.0833333358168602
... | {
"a": 5.102132797241211,
"b": 5.102132797241211,
"c": 14.861385345458984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | Ti3O2 | hard_negative | false | null | 0 | 0.031907 | -2.352613 | true | [
"oxide",
"metallic"
] | null |
mp-2654 | [
"Al",
"S"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.6578585505485535,
0.010443059727549553,
0.5495187640190125
],
[
0.6997334361076355,
0.005881739780306816,
0.18393073976039886
],
[
0.005881739780306816,
0.3061482906341553,
0.017264073714613914
],
[
0.9895569682121277,
0.6474154591560364,
0.88285207748... | {
"a": 6.549838066101074,
"b": 6.549838066101074,
"c": 17.153629302978516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 169 | Al2S3 | general_inorganic | false | null | 2.817 | 0.000774 | -1.236183 | false | [
"sulfide"
] | null |
mp-612740 | [
"Se",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 2 | [
[
0.32952767610549927,
0.9866671562194824,
0.00041050001163966954
],
[
0.01333284005522728,
0.34286051988601685,
0.3337438404560089
],
[
0.00819172989577055,
0.6967081427574158,
0.4719179570674896
],
[
0.991808295249939,
0.30329182744026184,
0.971917986869... | {
"a": 7.273571014404297,
"b": 7.273571014404297,
"c": 19.542539596557617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 169 | In2Se3 | general_inorganic | false | null | 0.9903 | 0 | -0.686687 | false | null | null |
mp-1101191 | [
"F",
"V"
] | [
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 26 | 2 | [
[
0,
0.9981170296669006,
0.75
],
[
0.5,
0.2734909951686859,
0.25
],
[
0.5,
0.2723509967327118,
0.75
],
[
0.5,
0.7276489734649658,
0.25
],
[
0.5,
0.7265089750289917,
0.75
],
[
0,
0.001883000019006431,
0.25
],
[
0.0674... | {
"a": 6.431436061859131,
"b": 7.312074184417725,
"c": 7.700578212738037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 17 | V3F10 | hard_negative | false | null | 0 | 0.072272 | -3.088923 | true | [
"halide",
"metallic"
] | null |
mp-568889 | [
"Se",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | 12 | 2 | [
[
0.005543999839574099,
0.10289599746465683,
0.24414600431919098
],
[
0.9944559931755066,
0.10289599746465683,
0.7558540105819702
],
[
0.5,
0.6090520024299622,
0
],
[
0.4944559931755066,
0.897104024887085,
0.24414600431919098
],
[
0,
0.39094799... | {
"a": 4.582241058349609,
"b": 7.348443031311035,
"c": 7.937635898590088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 17 | Ag2Se | hard_negative | false | null | 0 | 0.12622 | -0.007118 | true | [
"metallic"
] | null |
mp-685049 | [
"F",
"I"
] | [
53,
53,
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | [
[
0.7331290245056152,
0.5,
0.5
],
[
0.7342600226402283,
0,
0
],
[
0.2657400071620941,
0.5,
0
],
[
0.26687100529670715,
0,
0.5
],
[
0.01642799936234951,
0.5,
0
],
[
0.01772800087928772,
0,
0.5
],
[
0.7529029846191406,... | {
"a": 7.537714004516602,
"b": 7.596470832824707,
"c": 7.80272102355957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 17 | IF7 | general_inorganic | false | null | 1.7321 | 0.047173 | -1.644953 | false | [
"halide"
] | null |
mp-672673 | [
"Se",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 2 | [
[
0.041367001831531525,
0.7412559986114502,
0.6343666911125183
],
[
0.7412559986114502,
0.6998890042304993,
0.8010333180427551
],
[
0.02333500050008297,
0.6840479969978333,
0.2984246611595154
],
[
0.33928701281547546,
0.02333500050008297,
0.131758004426956... | {
"a": 8.187079429626465,
"b": 8.187079429626465,
"c": 21.482524871826172,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 170 | In2Se3 | general_inorganic | false | null | 0.9081 | 0.407347 | -0.27934 | false | null | null |
mp-1207538 | [
"Co",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
27,
27,
... | 60 | 2 | [
[
0.6893860101699829,
0.7582110166549683,
0.4997096657752991
],
[
0.06882499903440475,
0.3106139898300171,
0.8330429792404175
],
[
0.3106139898300171,
0.24178899824619293,
0.4997096657752991
],
[
0.24178899824619293,
0.9311749935150146,
0.16637633740901947... | {
"a": 11.251611709594727,
"b": 11.251611709594727,
"c": 7.689208984375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 171 | Zn17Co3 | hard_negative | false | null | 0 | 0.012352 | -0.043619 | true | [
"metallic"
] | null |
mp-27529 | [
"P",
"I"
] | [
15,
15,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.6384745240211487
],
[
0.3333333432674408,
0.6666666865348816,
0.1384745091199875
],
[
0.3455789089202881,
0.3070068955421448,
0.5025091767311096
],
[
0.6544210910797119,
0.6929931044578552,
0.002509159967303276
... | {
"a": 7.274604320526123,
"b": 7.274604320526123,
"c": 7.639201641082764,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 173 | PI3 | general_inorganic | false | null | 2.2746 | 0 | -0.341758 | false | [
"halide"
] | null |
mp-568495 | [
"Cu",
"Sn"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
50,
50,
50,
50,
50,
50
] | 26 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.07421600073575974
],
[
0.331043004989624,
0.35872799158096313,
0.9135010242462158
],
[
0.027684999629855156,
0.668956995010376,
0.9135010242462158
],
[
0.9723150134086609,
0.331043004989624,
0.41350099444389343
... | {
"a": 7.361700534820557,
"b": 7.361700534820557,
"c": 7.934683799743652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 173 | Cu10Sn3 | hard_negative | false | null | 0 | 0.021948 | 0.021948 | true | [
"metallic"
] | null |
mp-1078219 | [
"C",
"N"
] | [
6,
6,
6,
7,
7,
7,
7
] | 7 | 2 | [
[
0.61053067445755,
0.7797543406486511,
0.5
],
[
0.22024565935134888,
0.8307763338088989,
0.5
],
[
0.16922366619110107,
0.38946932554244995,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.7372276782989502,
0.7225083112716675,
0.5... | {
"a": 7.48372745513916,
"b": 7.48372745513916,
"c": 2.1315369606018066,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | C3N4 | hard_negative | false | null | 0 | 2.384034 | 2.384034 | true | [
"metallic"
] | null |
mp-1209515 | [
"Sr",
"Hg"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
... | 65 | 2 | [
[
0.5705040097236633,
0.695701003074646,
0
],
[
0.12519699335098267,
0.42949599027633667,
0
],
[
0.304298996925354,
0.8748030066490173,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8163020014762878
],
[
0.6666666865348816,
0.333333343267440... | {
"a": 13.644548416137695,
"b": 13.644548416137695,
"c": 11.214320182800293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Sr11Hg54 | hard_negative | false | null | 0 | 0.028206 | -0.264301 | true | [
"metallic"
] | null |
mp-1216365 | [
"Y",
"Ag"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 65 | 2 | [
[
0.4681801199913025,
0.14049528539180756,
0.5
],
[
0.8595046997070312,
0.32768484950065613,
0.5
],
[
0.6723151803016663,
0.5318198800086975,
0.5
],
[
0.5281979441642761,
0.8576465249061584,
0.5
],
[
0.14235344529151917,
0.6705514192581177,
... | {
"a": 12.660995483398438,
"b": 12.660995483398438,
"c": 9.326983451843262,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Y14Ag51 | hard_negative | false | null | 0 | 0 | -0.243491 | true | [
"metallic"
] | null |
mp-1216441 | [
"Cu",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 65 | 2 | [
[
0,
0,
0.6886489987373352
],
[
0,
0,
0.3113510012626648
],
[
0.11414799839258194,
0.7296839952468872,
0
],
[
0.6155359745025635,
0.8858519792556763,
0
],
[
0.2703160047531128,
0.38446399569511414,
0
],
[
0.8851379752159119,
0.2... | {
"a": 11.267404556274414,
"b": 11.267404556274414,
"c": 8.33736515045166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Zr14Cu51 | hard_negative | false | null | 0 | 0 | -0.163134 | true | [
"metallic"
] | null |
mp-1217188 | [
"Se",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 19 | 2 | [
[
0,
0,
0
],
[
0.5715577006340027,
0.8507790565490723,
0
],
[
0.2792213261127472,
0.4284422695636749,
0
],
[
0.14922092854976654,
0.7207786440849304,
0
],
[
0.4407803416252136,
0.14960016310214996,
0.5
],
[
0.7088198065757751,
0... | {
"a": 11.625539779663086,
"b": 11.625539779663086,
"c": 4.026977062225342,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | U7Se12 | hard_negative | false | null | 0 | 0.010082 | -1.458095 | true | [
"metallic"
] | null |
mp-1217388 | [
"S",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 19 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.8177720904350281,
0.7665598392486572,
0.5
],
[
0.23344016075134277,
0.051212284713983536,
0.5
],
[
0.9487876892089844,
0.18222787976264954,
0.5
],
[
0.5138981938362122,
0.8928243517875671,
... | {
"a": 11.151201248168945,
"b": 11.151201248168945,
"c": 4.009557247161865,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Th7S12 | hard_negative | false | null | 0 | 0 | -2.272469 | true | [
"sulfide",
"metallic"
] | null |
mp-1217439 | [
"Se",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 19 | 2 | [
[
0,
0,
0
],
[
0.4357408285140991,
0.27981647849082947,
0
],
[
0.8440756797790527,
0.5642591714859009,
0
],
[
0.7201834917068481,
0.15592433512210846,
0
],
[
0.5553017258644104,
0.7129342555999756,
0.5
],
[
0.1576324850320816,
0... | {
"a": 11.68791389465332,
"b": 11.68791389465332,
"c": 4.138984203338623,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Th7Se12 | hard_negative | false | null | 0 | 0 | -2.021137 | true | [
"metallic"
] | null |
mp-1217575 | [
"Ag",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 65 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3060480058193207
],
[
0.6666666865348816,
0.3333333432674408,
0.6939520239830017
],
[
0.936233639717102,
0.22343432903289795,
0
],
[
0.776565670967102,
0.7127993106842041,
0
],
[
0.2872006595134735,
0... | {
"a": 13.00067138671875,
"b": 13.00067138671875,
"c": 9.523670196533203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Th14Ag51 | hard_negative | false | null | 0 | 0 | -0.140231 | true | [
"metallic"
] | null |
mp-1217580 | [
"Au",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 65 | 2 | [
[
0,
0,
0.701201856136322
],
[
0,
0,
0.2987981140613556
],
[
0.11189333349466324,
0.7282567024230957,
0
],
[
0.6163633465766907,
0.888106644153595,
0
],
[
0.2717433273792267,
0.3836366534233093,
0
],
[
0.8865260481834412,
0.2853... | {
"a": 12.825206756591797,
"b": 12.825206756591797,
"c": 9.242531776428223,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Th14Au51 | hard_negative | false | null | 0 | 0 | -0.621928 | true | [
"metallic"
] | null |
mp-1217740 | [
"Cu",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 65 | 2 | [
[
0,
0,
0.696295976638794
],
[
0,
0,
0.30370399355888367
],
[
0.7328630089759827,
0.6237620115280151,
0
],
[
0.8908990025520325,
0.26713699102401733,
0
],
[
0.37623798847198486,
0.10910099744796753,
0
],
[
0.2851029932498932,
0.... | {
"a": 11.851241111755371,
"b": 11.851241111755371,
"c": 8.862435340881348,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Th14Cu51 | hard_negative | false | null | 0 | 0 | -0.167181 | true | [
"metallic"
] | null |
mp-1217874 | [
"Ag",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 65 | 2 | [
[
0.33906275033950806,
0.8650561571121216,
0.5
],
[
0.1349438577890396,
0.47400662302970886,
0.5
],
[
0.5259933471679688,
0.6609372496604919,
0.5
],
[
0.9962018132209778,
0.8052378296852112,
0.5
],
[
0.19476217031478882,
0.190964013338089,
... | {
"a": 12.559468269348145,
"b": 12.559468269348145,
"c": 9.264249801635742,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Tb14Ag51 | hard_negative | false | null | 0 | 0 | -0.238067 | true | [
"metallic"
] | null |
mp-1217878 | [
"Tb",
"Au"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 65 | 2 | [
[
0.8577853441238403,
0.5355190634727478,
0.5
],
[
0.6777337789535522,
0.14221465587615967,
0.5
],
[
0.4644809067249298,
0.32226625084877014,
0.5
],
[
0.14332716166973114,
0.46714523434638977,
0.5
],
[
0.32381805777549744,
0.8566728234291077,
... | {
"a": 12.578145980834961,
"b": 12.578145980834961,
"c": 9.12930679321289,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Tb14Au51 | hard_negative | false | null | 0 | 0 | -0.633785 | true | [
"metallic"
] | null |
mp-1218949 | [
"Sr",
"Hg"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
... | 65 | 2 | [
[
0.7984009981155396,
0.9922839999198914,
0.5
],
[
0.1938830018043518,
0.20159900188446045,
0.5
],
[
0.007716000080108643,
0.8061169981956482,
0.5
],
[
0.8656439781188965,
0.34026598930358887,
0.5
],
[
0.4746220111846924,
0.13435600697994232,
... | {
"a": 14.172500610351562,
"b": 14.172500610351562,
"c": 10.372579574584961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Sr14Hg51 | hard_negative | false | null | 0 | 0.014437 | -0.351207 | true | [
"metallic"
] | null |
mp-1219378 | [
"Ag",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 65 | 2 | [
[
0.80178302526474,
0.9940845370292664,
0.5
],
[
0.19230149686336517,
0.19821697473526,
0.5
],
[
0.005915489979088306,
0.8076984882354736,
0.5
],
[
0.8608361482620239,
0.3370947241783142,
0.5
],
[
0.4762585461139679,
0.13916383683681488,
0.... | {
"a": 12.755895614624023,
"b": 12.755895614624023,
"c": 9.41079044342041,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Sm14Ag51 | hard_negative | false | null | 0 | 0 | -0.254334 | true | [
"metallic"
] | null |
mp-1219385 | [
"Sm",
"Au"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 65 | 2 | [
[
0.4656737446784973,
0.14307880401611328,
0.5
],
[
0.8569211959838867,
0.32259494066238403,
0.5
],
[
0.677405059337616,
0.5343262553215027,
0.5
],
[
0.5314990878105164,
0.8558406233787537,
0.5
],
[
0.14415940642356873,
0.6756585240364075,
... | {
"a": 12.683205604553223,
"b": 12.683205604553223,
"c": 9.20727825164795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Sm14Au51 | hard_negative | false | null | 0 | 0 | -0.63269 | true | [
"metallic"
] | null |
mp-1220036 | [
"P",
"Rh"
] | [
15,
15,
15,
15,
15,
15,
15,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 19 | 2 | [
[
0,
0,
0
],
[
0.4422830045223236,
0.15849600732326508,
0
],
[
0.7162129878997803,
0.5577170252799988,
0
],
[
0.8415039777755737,
0.2837870121002197,
0
],
[
0.5562639832496643,
0.8376219868659973,
0.5
],
[
0.281358003616333,
0.4... | {
"a": 9.160338401794434,
"b": 9.160338401794434,
"c": 3.5347859859466553,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | P7Rh12 | hard_negative | false | null | 0 | 0.125692 | -0.689289 | true | [
"metallic"
] | null |
mp-1220249 | [
"Ag",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 65 | 2 | [
[
0.6721002459526062,
0.5300458669662476,
0.5
],
[
0.46995413303375244,
0.14205437898635864,
0.5
],
[
0.8579456210136414,
0.3278997540473938,
0.5
],
[
0.33047038316726685,
0.47428956627845764,
0.5
],
[
0.52571040391922,
0.8561807870864868,
... | {
"a": 12.799386024475098,
"b": 12.799386024475098,
"c": 9.489663124084473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Pr14Ag51 | hard_negative | false | null | 0 | 0 | -0.23548 | true | [
"metallic"
] | null |
mp-1220280 | [
"Pr",
"Au"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 65 | 2 | [
[
0.13161499798297882,
0.47320500016212463,
0.5
],
[
0.5267950296401978,
0.6584100127220154,
0.5
],
[
0.3415899872779846,
0.8683850169181824,
0.5
],
[
0.19916899502277374,
0.19193799793720245,
0.5
],
[
0.8080620169639587,
0.007230999879539013,
... | {
"a": 13.050880432128906,
"b": 13.050880432128906,
"c": 9.482340812683105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Pr14Au51 | hard_negative | false | null | 0 | 0 | -0.628093 | true | [
"metallic"
] | null |
mp-1220721 | [
"Ag",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 65 | 2 | [
[
0.3389597237110138,
0.8645234704017639,
0.5
],
[
0.13547652959823608,
0.4744362533092499,
0.5
],
[
0.5255637764930725,
0.6610403060913086,
0.5
],
[
0.9967867136001587,
0.8064389228820801,
0.5
],
[
0.19356107711791992,
0.1903477907180786,
... | {
"a": 12.837705612182617,
"b": 12.837705612182617,
"c": 9.469480514526367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Nd14Ag51 | hard_negative | false | null | 0 | 0 | -0.253954 | true | [
"metallic"
] | null |
mp-1220890 | [
"Nd",
"Au"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 65 | 2 | [
[
0.7985212206840515,
0.98829185962677,
0.5
],
[
0.1897706389427185,
0.2014787495136261,
0.5
],
[
0.011708117090165615,
0.8102293610572815,
0.5
],
[
0.864845871925354,
0.3427122235298157,
0.5
],
[
0.47786635160446167,
0.135154128074646,
0.5... | {
"a": 12.899360656738281,
"b": 12.899360656738281,
"c": 9.32934856414795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Nd14Au51 | hard_negative | false | null | 0 | 0 | -0.634579 | true | [
"metallic"
] | null |
mp-1223670 | [
"La",
"Au"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 65 | 2 | [
[
0.4669969975948334,
0.3270469903945923,
0.5
],
[
0.8600500226020813,
0.5330029726028442,
0.5
],
[
0.6729530096054077,
0.1399500072002411,
0.5
],
[
0.5324680209159851,
0.6729050278663635,
0.5
],
[
0.14043700695037842,
0.4675320088863373,
0... | {
"a": 13.09070110321045,
"b": 13.09070110321045,
"c": 9.561317443847656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | La14Au51 | hard_negative | false | null | 0 | 0 | -0.66339 | true | [
"metallic"
] | null |
mp-1224563 | [
"Ag",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 65 | 2 | [
[
0.5258819460868835,
0.6610174179077148,
0.5
],
[
0.33898258209228516,
0.8648645281791687,
0.5
],
[
0.1351354867219925,
0.47411808371543884,
0.5
],
[
0.8085355162620544,
0.0035807699896395206,
0.5
],
[
0.9964192509651184,
0.8049547672271729,
... | {
"a": 12.50789737701416,
"b": 12.50789737701416,
"c": 9.235099792480469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Ho14Ag51 | hard_negative | false | null | 0 | 0 | -0.227769 | true | [
"metallic"
] | null |
mp-1224756 | [
"Cu",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 65 | 2 | [
[
0,
0,
0.313044011592865
],
[
0,
0,
0.686955988407135
],
[
0.38510599732398987,
0.2709130048751831,
0
],
[
0.7290869951248169,
0.11419299989938736,
0
],
[
0.8858069777488708,
0.6148939728736877,
0
],
[
0.6075729727745056,
0.723... | {
"a": 11.118058204650879,
"b": 11.118058204650879,
"c": 8.279582977294922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Hf14Cu51 | hard_negative | false | null | 0 | 0 | -0.155762 | true | [
"metallic"
] | null |
mp-1225453 | [
"Ag",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 65 | 2 | [
[
0.467330664396286,
0.3295503258705139,
0.5
],
[
0.8622196912765503,
0.5326693058013916,
0.5
],
[
0.6704496741294861,
0.1377803385257721,
0.5
],
[
0.5327246785163879,
0.6716523170471191,
0.5
],
[
0.1389276683330536,
0.46727532148361206,
0.... | {
"a": 12.724774360656738,
"b": 12.724774360656738,
"c": 9.349940299987793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Er14Ag51 | hard_negative | false | null | 0 | 0 | -0.227155 | true | [
"metallic"
] | null |
mp-1225847 | [
"Ag",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 65 | 2 | [
[
0.13380800187587738,
0.47092100977897644,
0.5
],
[
0.529079020023346,
0.6628869771957397,
0.5
],
[
0.33711299300193787,
0.8661919832229614,
0.5
],
[
0.19922900199890137,
0.19449299573898315,
0.5
],
[
0.8055070042610168,
0.004736000206321478,
... | {
"a": 12.801202774047852,
"b": 12.801202774047852,
"c": 9.39579963684082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Dy14Ag51 | hard_negative | false | null | 0 | 0 | -0.232886 | true | [
"metallic"
] | null |
mp-1225861 | [
"Dy",
"Au"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 65 | 2 | [
[
0.4748048782348633,
0.3441610038280487,
0.5
],
[
0.6558389663696289,
0.13064385950565338,
0.5
],
[
0.8693561553955078,
0.5251951217651367,
0.5
],
[
0.1907603144645691,
0.9904375672340393,
0.5
],
[
0.009562433697283268,
0.20032274723052979,
... | {
"a": 12.556296348571777,
"b": 12.556296348571777,
"c": 9.10092544555664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Dy14Au51 | hard_negative | false | null | 0 | 0 | -0.627109 | true | [
"metallic"
] | null |
mp-1227899 | [
"Ca",
"Hg"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
... | 65 | 2 | [
[
0.004569999873638153,
0.19815599918365479,
0.5
],
[
0.8018440008163452,
0.806414008140564,
0.5
],
[
0.19358600676059723,
0.9954299926757812,
0.5
],
[
0.6633170247077942,
0.13729999959468842,
0.5
],
[
0.8626999855041504,
0.5260170102119446,
... | {
"a": 13.768814086914062,
"b": 13.768814086914062,
"c": 10.259896278381348,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Ca14Hg51 | hard_negative | false | null | 0 | 0.041052 | -0.32312 | true | [
"metallic"
] | null |
mp-20414 | [
"Te",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 19 | 2 | [
[
0.722756564617157,
0.15308953821659088,
0
],
[
0.8469104766845703,
0.5696670413017273,
0
],
[
0.4303329586982727,
0.27724340558052063,
0
],
[
0.5581977367401123,
0.7093566656112671,
0.5
],
[
0.2906433343887329,
0.8488410711288452,
0.5
]... | {
"a": 12.613055229187012,
"b": 12.613055229187012,
"c": 4.274860382080078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | U7Te12 | hard_negative | false | null | 0 | 0.027402 | -1.096342 | true | [
"metallic"
] | null |
mp-505626 | [
"P",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
15,
15,
15,
15,
15,
15,
15
] | 19 | 2 | [
[
0.03737387806177139,
0.8385269641876221,
0
],
[
0.8011531233787537,
0.9626260995864868,
0
],
[
0.16147302091121674,
0.19884690642356873,
0
],
[
0.6864534616470337,
0.6044367551803589,
0
],
[
0.9179832935333252,
0.3135465681552887,
0
],
... | {
"a": 8.973262786865234,
"b": 8.973262786865234,
"c": 3.458893299102783,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Cr12P7 | hard_negative | false | null | 0 | 0 | -0.372731 | true | [
"metallic"
] | null |
mp-684675 | [
"P",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15
] | 19 | 2 | [
[
0.8640031218528748,
0.32964062690734863,
0
],
[
0.7995367646217346,
0.9555749893188477,
0
],
[
0.6703593730926514,
0.5343624949455261,
0
],
[
0.15603822469711304,
0.20046326518058777,
0
],
[
0.9321094751358032,
0.586051344871521,
0.5
],... | {
"a": 9.275542259216309,
"b": 9.275542259216309,
"c": 3.2175564765930176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | V12P7 | hard_negative | false | null | 0 | 0 | -0.891531 | true | [
"metallic"
] | null |
mp-9521 | [
"Te",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 19 | 2 | [
[
0.056476812809705734,
0.8286746144294739,
0
],
[
0.17132540047168732,
0.22780221700668335,
0
],
[
0.7721977829933167,
0.9435231685638428,
0
],
[
0.8819963335990906,
0.3787766695022583,
0.5
],
[
0.6212233304977417,
0.5032196640968323,
0.5
... | {
"a": 12.566706657409668,
"b": 12.566706657409668,
"c": 4.387590408325195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 174 | Th7Te12 | hard_negative | false | null | 0 | 0 | -1.45079 | true | [
"metallic"
] | null |
mp-1268190 | [
"Na",
"Si"
] | [
11,
14,
14,
14,
14,
14,
14
] | 7 | 2 | [
[
0,
0,
0.5
],
[
0.14710800349712372,
0.7084810137748718,
0
],
[
0.2915189862251282,
0.4386270046234131,
0
],
[
0.5613729953765869,
0.8528919816017151,
0
],
[
0.8528919816017151,
0.2915189862251282,
0
],
[
0.7084810137748718,
0.... | {
"a": 7.127624034881592,
"b": 7.127624034881592,
"c": 2.500317096710205,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 175 | NaSi6 | hard_negative | false | null | 0 | 0.339574 | 0.319757 | true | [
"metallic"
] | null |
mp-530546 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 162 | 2 | [
[
0.9845669865608215,
0.8054199814796448,
0
],
[
0.9905819892883301,
0.8105270266532898,
0.3795599937438965
],
[
0.9905819892883301,
0.8105270266532898,
0.6204400062561035
],
[
0.9988139867782593,
0.6965039968490601,
0.19504700601100922
],
[
0.9988... | {
"a": 17.177230834960938,
"b": 17.177230834960938,
"c": 12.881053924560547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 175 | SiO2 | general_inorganic | false | null | 5.562 | 0.017225 | -3.255607 | false | [
"oxide",
"silicate"
] | null |
mp-1014345 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0.6542930006980896,
0.13097600638866425,
0.25
],
[
0.47668299078941345,
0.3457069993019104,
0.25
],
[
0.8690239787101746,
0.5233169794082642,
0.25
],
[
0.3457069993019104,
0.8690239787101746,
0.75
],
[
0.5233169794082642,
0.6542930006980896,
... | {
"a": 7.637406349182129,
"b": 7.637406349182129,
"c": 2.7528979778289795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Cr3N4 | hard_negative | false | null | 0 | 0.083345 | -0.558815 | true | [
"metallic"
] | null |
mp-1016071 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 42 | 2 | [
[
0.20291399955749512,
0.22468900680541992,
0.75
],
[
0.7753109931945801,
0.9782249927520752,
0.75
],
[
0.021774999797344208,
0.7970860004425049,
0.75
],
[
0.7970860004425049,
0.7753109931945801,
0.25
],
[
0.22468900680541992,
0.021774999797344... | {
"a": 13.540918350219727,
"b": 13.540918350219727,
"c": 9.405984878540039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Cr3N4 | hard_negative | false | null | 0 | 0.574875 | -0.067285 | true | [
"metallic"
] | null |
mp-1025387 | [
"O",
"Tb"
] | [
65,
65,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.5734180212020874,
0.6319670081138611,
0.25
],
[
0.426582008600235,
0.3680329918861389,
0.75
],
[
0.058549001812934875,
0.426582008600235,
... | {
"a": 6.553242206573486,
"b": 6.553242206573486,
"c": 3.44779896736145,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | TbO3 | general_inorganic | false | null | 0.1564 | 0.443849 | -2.045014 | false | [
"oxide"
] | null |
mp-1025421 | [
"O",
"Sm"
] | [
62,
62,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.057778000831604004,
0.6281830072402954,
0.75
],
[
0.942221999168396,
0.3718169927597046,
0.25
],
[
0.3718169927597046,
0.4295949935913086,
... | {
"a": 6.717208385467529,
"b": 6.717208385467529,
"c": 3.5199499130249023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | SmO3 | general_inorganic | false | null | 0.1538 | 0.427671 | -1.986049 | false | [
"oxide"
] | null |
mp-1025483 | [
"O",
"Er"
] | [
68,
68,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6351820230484009,
0.057728998363018036,
0.25
],
[
0.3648180067539215,
0.9422709941864014,
0.75
],
[
0.42254701256752014,
0.3648180067539215,... | {
"a": 6.4429216384887695,
"b": 6.4429216384887695,
"c": 3.372533082962036,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | ErO3 | general_inorganic | false | null | 0.2098 | 0.458566 | -2.077117 | false | [
"oxide"
] | null |
mp-1080197 | [
"N",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0.7297520041465759,
0.17955900728702545,
0.25
],
[
0.44980698823928833,
0.2702479958534241,
0.25
],
[
0.8204410076141357,
0.5501930117607117,
0.25
],
[
0.2702479958534241,
0.8204410076141357,
0.75
],
[
0.5501930117607117,
0.7297520041465759,
... | {
"a": 7.828821659088135,
"b": 7.828821659088135,
"c": 2.620055913925171,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mn3N4 | hard_negative | false | null | 0 | 0.158693 | -0.12126 | true | [
"metallic"
] | null |
mp-1080199 | [
"N",
"V"
] | [
23,
23,
23,
23,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0.6696119904518127,
0.13762299716472626,
0.25
],
[
0.4680109918117523,
0.33038800954818726,
0.25
],
[
0.8623769879341125,
0.5319889783859253,
0.25
],
[
0.33038800954818726,
0.8623769879341125,
0.75
],
[
0.5319889783859253,
0.6696119904518127,... | {
"a": 7.840905666351318,
"b": 7.840905666351318,
"c": 2.849385976791382,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | V3N4 | hard_negative | false | null | 0 | 0.176756 | -0.982554 | true | [
"metallic"
] | null |
mp-1094226 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50
] | 14 | 2 | [
[
0.36128100752830505,
0.4574350118637085,
0.25
],
[
0.903846025466919,
0.36128100752830505,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.4574350118637085,
0.09615399688482285,
0.75
],
[
0.5425649881362915,
0.903846025466919,
... | {
"a": 8.292564392089844,
"b": 8.292564392089844,
"c": 5.588077068328857,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Zr4Sn3 | hard_negative | false | null | 0 | 0.377998 | -0.275212 | true | [
"metallic"
] | null |
mp-1094365 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 14 | 2 | [
[
0.3783490061759949,
0.9068819880485535,
0.75
],
[
0.5285329818725586,
0.6216509938240051,
0.75
],
[
0.9068819880485535,
0.5285329818725586,
0.25
],
[
0.09311799705028534,
0.471466988325119,
0.75
],
[
0.471466988325119,
0.3783490061759949,
... | {
"a": 7.964898586273193,
"b": 7.964898586273193,
"c": 4.894792079925537,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mg3Ti4 | hard_negative | false | null | 0 | 0.217471 | 0.217471 | true | [
"metallic"
] | null |
mp-1094379 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 14 | 2 | [
[
0.24898000061511993,
0.05265999957919121,
0.25
],
[
0.9473400115966797,
0.19631999731063843,
0.25
],
[
0.19631999731063843,
0.24898000061511993,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 8.063495635986328,
"b": 8.063495635986328,
"c": 4.9536919593811035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mg4Ti3 | hard_negative | false | null | 0 | 0.192572 | 0.192572 | true | [
"metallic"
] | null |
mp-1104504 | [
"Nb",
"Te"
] | [
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 2 | [
[
0.9257919788360596,
0.5260779857635498,
0.25
],
[
0.4739220142364502,
0.39971399307250977,
0.25
],
[
0.6002860069274902,
0.07420799881219864,
0.25
],
[
0.07420799881219864,
0.4739220142364502,
0.75
],
[
0.5260779857635498,
0.6002860069274902,... | {
"a": 11.89039134979248,
"b": 11.89039134979248,
"c": 3.6088740825653076,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Nb3Te4 | hard_negative | false | null | 0 | 0.294024 | -0.408956 | true | [
"metallic"
] | null |
mp-1105170 | [
"Br",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 18 | 2 | [
[
0.3150371015071869,
0.41040366888046265,
0.25
],
[
0.5895963311195374,
0.9046334028244019,
0.25
],
[
0.09536658972501755,
0.6849629282951355,
0.25
],
[
0.6849629282951355,
0.5895963311195374,
0.75
],
[
0.41040366888046265,
0.09536658972501755... | {
"a": 12.747695922851562,
"b": 12.747695922851562,
"c": 4.338199138641357,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | SnBr2 | general_inorganic | false | null | 2.4179 | 0.001909 | -1.171438 | false | [
"halide"
] | null |
mp-1178953 | [
"O",
"Tm"
] | [
69,
69,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.5779989957809448,
0.6355559825897217,
0.75
],
[
0.05755700170993805,
0.4220010042190552,
0.75
],
[
0.36444398760795593,
0.9424430131912231,
... | {
"a": 6.393507957458496,
"b": 6.393507957458496,
"c": 3.3602919578552246,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | TmO3 | general_inorganic | false | null | 0.2035 | 0.461587 | -2.094709 | false | [
"oxide"
] | null |
mp-1180065 | [
"O",
"Nd"
] | [
60,
60,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.5678889751434326,
0.6263309717178345,
0.75
],
[
0.058442000299692154,
0.432110995054245,
0.75
],
[
0.37366899847984314,
0.9415580034255981,
... | {
"a": 6.834324359893799,
"b": 6.834324359893799,
"c": 3.5807950496673584,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | NdO3 | general_inorganic | false | null | 0.1407 | 0.424571 | -1.945173 | false | [
"oxide"
] | null |
mp-1180348 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 2 | [
[
0.6470379829406738,
0.10809999704360962,
0.25
],
[
0.8919000029563904,
0.5389379858970642,
0.25
],
[
0.4610620141029358,
0.3529619872570038,
0.25
],
[
0.3529619872570038,
0.8919000029563904,
0.75
],
[
0.10809999704360962,
0.4610620141029358,
... | {
"a": 11.14413833618164,
"b": 11.14413833618164,
"c": 3.675240993499756,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mo3O10 | hard_negative | false | null | 0 | 0.152465 | -1.624128 | true | [
"oxide",
"metallic"
] | null |
mp-1182484 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0.6943600177764893,
0.13822400569915771,
0.75
],
[
0.44386398792266846,
0.30564001202583313,
0.75
],
[
0.8617759943008423,
0.5561360120773315,
0.75
],
[
0.30564001202583313,
0.8617759943008423,
0.25
],
[
0.5561360120773315,
0.6943600177764893... | {
"a": 6.48142147064209,
"b": 6.48142147064209,
"c": 22.053852081298828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | C3N4 | general_inorganic | false | null | 5.0405 | 0.584816 | 0.584816 | false | null | null |
mp-1204241 | [
"Ca",
"Ge"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 42 | 2 | [
[
0.6651740074157715,
0.5743029713630676,
0.10001099854707718
],
[
0.42569699883461,
0.09087099879980087,
0.10001099854707718
],
[
0.9091290235519409,
0.3348259925842285,
0.10001099854707718
],
[
0.3348259925842285,
0.42569699883461,
0.6000109910964966
]... | {
"a": 8.78911018371582,
"b": 8.78911018371582,
"c": 15.284196853637695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Ca3Ge4 | general_inorganic | false | null | 0.3312 | 0.009777 | -0.657808 | false | null | null |
mp-1205524 | [
"Ru",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
44,
44,
44,
44
] | 10 | 2 | [
[
0.9212909936904907,
0.6165570020675659,
0.75
],
[
0.07870899885892868,
0.3834429979324341,
0.25
],
[
0.6952660083770752,
0.07870899885892868,
0.75
],
[
0.3047339916229248,
0.9212909936904907,
0.25
],
[
0.3834429979324341,
0.3047339916229248,
... | {
"a": 7.562053203582764,
"b": 7.562053203582764,
"c": 4.721909046173096,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Ho3Ru2 | hard_negative | false | null | 0 | 0.070152 | -0.286032 | true | [
"metallic"
] | null |
mp-1205565 | [
"Ru",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
44,
44,
44,
44
] | 10 | 2 | [
[
0.386368989944458,
0.08080299943685532,
0.25
],
[
0.613631010055542,
0.9191970229148865,
0.75
],
[
0.9191970229148865,
0.3055660128593445,
0.25
],
[
0.08080299943685532,
0.6944339871406555,
0.75
],
[
0.6944339871406555,
0.613631010055542,
... | {
"a": 7.531676292419434,
"b": 7.531676292419434,
"c": 4.666885852813721,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Tm3Ru2 | hard_negative | false | null | 0 | 0.073771 | -0.322565 | true | [
"metallic"
] | null |
mp-1205786 | [
"Y",
"Ru"
] | [
39,
39,
39,
39,
39,
39,
44,
44,
44,
44
] | 10 | 2 | [
[
0.3048500120639801,
0.9218299984931946,
0.75
],
[
0.6951500177383423,
0.07817000150680542,
0.25
],
[
0.6169800162315369,
0.6951500177383423,
0.75
],
[
0.3830200135707855,
0.3048500120639801,
0.25
],
[
0.07817000150680542,
0.3830200135707855,
... | {
"a": 7.639708995819092,
"b": 7.639708995819092,
"c": 4.747466087341309,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Y3Ru2 | hard_negative | false | null | 0 | 0.071737 | -0.230452 | true | [
"metallic"
] | null |
mp-1205900 | [
"O",
"Ce"
] | [
58,
58,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.5895950198173523,
0.6763219833374023,
0.25
],
[
0.4104050099849701,
0.32367798686027527,
0.75
],
[
0.08672700077295303,
0.4104050099849701,
... | {
"a": 6.064884185791016,
"b": 6.064884185791016,
"c": 3.6412200927734375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | CeO3 | hard_negative | false | null | 0 | 0.511187 | -2.434195 | true | [
"oxide",
"metallic"
] | null |
mp-1205980 | [
"Ru",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
44,
44,
44,
44
] | 10 | 2 | [
[
0.6123600006103516,
0.6975420117378235,
0.75
],
[
0.38763999938964844,
0.3024579882621765,
0.25
],
[
0.08518200367689133,
0.38763999938964844,
0.75
],
[
0.9148179888725281,
0.6123600006103516,
0.25
],
[
0.3024579882621765,
0.9148179888725281,... | {
"a": 7.489059925079346,
"b": 7.489059925079346,
"c": 4.630516052246094,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Lu3Ru2 | hard_negative | false | null | 0 | 0.105721 | -0.345409 | true | [
"metallic"
] | null |
mp-1206099 | [
"O",
"Y"
] | [
39,
39,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.5781729817390442,
0.6352859735488892,
0.75
],
[
0.4218269884586334,
0.36471399664878845,
0.25
],
[
0.05711299926042557,
0.4218269884586334,
... | {
"a": 6.497528076171875,
"b": 6.497528076171875,
"c": 3.423774003982544,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | YO3 | general_inorganic | false | null | 0.1948 | 0.460732 | -2.010438 | false | [
"oxide"
] | null |
mp-1206285 | [
"Ru",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
44,
44,
44,
44
] | 10 | 2 | [
[
0.38325199484825134,
0.07885000109672546,
0.75
],
[
0.6167479753494263,
0.9211500287055969,
0.25
],
[
0.9211500287055969,
0.3044019937515259,
0.75
],
[
0.07885000109672546,
0.6955980062484741,
0.25
],
[
0.6955980062484741,
0.6167479753494263,... | {
"a": 7.582932949066162,
"b": 7.582932949066162,
"c": 4.752651214599609,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Dy3Ru2 | hard_negative | false | null | 0 | 0.068348 | -0.272746 | true | [
"metallic"
] | null |
mp-1206483 | [
"O",
"Eu"
] | [
63,
63,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.03443000093102455,
0.550337016582489,
0.25
],
[
0.9655699729919434,
0.4496630132198334,
0.75
],
[
0.4496630132198334,
0.4840930104255676,
... | {
"a": 7.116528511047363,
"b": 7.116528511047363,
"c": 3.53725004196167,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | EuO3 | hard_negative | false | null | 0 | 0.4491 | -1.704132 | true | [
"oxide",
"metallic"
] | null |
mp-1206505 | [
"O",
"Gd"
] | [
64,
64,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6769760251045227,
0.08654999732971191,
0.25
],
[
0.3230240046977997,
0.9134500026702881,
0.75
],
[
0.4095740020275116,
0.3230240046977997,
... | {
"a": 6.084385871887207,
"b": 6.084385871887207,
"c": 3.610265016555786,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | GdO3 | hard_negative | false | null | 0 | 0.668236 | -1.766396 | true | [
"oxide",
"metallic"
] | null |
mp-1214046 | [
"Si",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 42 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.9063634276390076,
0.32780081033706665,
0.4025714099407196
],
[
0.09363655000925064,
0.6721991896... | {
"a": 8.535942077636719,
"b": 8.535942077636719,
"c": 14.905135154724121,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Ca3Si4 | general_inorganic | false | null | 0.4162 | 0.001823 | -0.524621 | false | null | null |
mp-1214158 | [
"C",
"F"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 48 | 2 | [
[
0.722100019454956,
0.21221600472927094,
0.25
],
[
0.27790001034736633,
0.7877839803695679,
0.75
],
[
0.4901160001754761,
0.27790001034736633,
0.25
],
[
0.5098839998245239,
0.722100019454956,
0.75
],
[
0.7877839803695679,
0.5098839998245239,
... | {
"a": 8.953330039978027,
"b": 8.953330039978027,
"c": 8.532670021057129,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | CF | general_inorganic | false | null | 4.467 | 0.30746 | -0.882644 | false | [
"halide"
] | null |
mp-1228211 | [
"Ga",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 22 | 2 | [
[
0.3499400019645691,
0.9917370080947876,
0.25
],
[
0.6417970061302185,
0.6500599980354309,
0.25
],
[
0.008263000287115574,
0.3582029938697815,
0.25
],
[
0.6500599980354309,
0.008263000287115574,
0.75
],
[
0.9917370080947876,
0.6417970061302185... | {
"a": 7.845073699951172,
"b": 7.845073699951172,
"c": 14.625419616699219,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Ba5Ga6 | hard_negative | false | null | 0 | 0 | -0.411085 | true | [
"metallic"
] | null |
mp-1238832 | [
"Cl",
"Zn"
] | [
30,
30,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.7190359830856323,
0.16252100467681885,
0.25
],
[
0.5565149784088135,
0.7190359830856323,
0.75
],
[
0.2809639871120453,
0.8374789953231812,
... | {
"a": 9.805706024169922,
"b": 9.805706024169922,
"c": 2.909554958343506,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | ZnCl3 | hard_negative | false | null | 0 | 0.176271 | -0.791988 | true | [
"halide",
"metallic"
] | null |
mp-1249090 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 102 | 2 | [
[
0.6733700633049011,
0.14964361488819122,
0.9707030057907104
],
[
0.85035640001297,
0.5237264633178711,
0.9707030057907104
],
[
0.4762735664844513,
0.3266299366950989,
0.9707030057907104
],
[
0.3266299366950989,
0.85035640001297,
0.47070303559303284
],
... | {
"a": 13.233292579650879,
"b": 13.233292579650879,
"c": 15.806334495544434,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | SiO2 | general_inorganic | false | null | 5.7956 | 0.022898 | -3.249933 | false | [
"oxide",
"silicate"
] | null |
mp-12627 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0.5148378014564514,
0.8879312872886658,
0.75
],
[
0.6269065737724304,
0.5148378014564514,
0.25
],
[
0.8879312872886658,
0.3730934262275696,
0.25
],
[
0.11206874251365662,
0.6269065737724304,
0.75
],
[
0.3730934262275696,
0.4851621687412262,
... | {
"a": 9.674664497375488,
"b": 9.674664497375488,
"c": 3.409890651702881,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Nb3S4 | hard_negative | false | null | 0 | 0 | -1.38686 | true | [
"sulfide",
"metallic"
] | null |
mp-13852 | [
"N",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0.8291482925415039,
0.23548449575901031,
0.75
],
[
0.5936638116836548,
0.8291482925415039,
0.25
],
[
0.23548449575901031,
0.4063361883163452,
0.25
],
[
0.7645155191421509,
0.5936638116836548,
0.75
],
[
0.4063361883163452,
0.1708516925573349,
... | {
"a": 8.050931930541992,
"b": 8.050931930541992,
"c": 3.0835213661193848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Ge3N4 | general_inorganic | false | null | 1.9026 | 0.000203 | -0.19239 | false | null | null |
mp-2004 | [
"Cu",
"Sb"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51
] | 26 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16671299934387207,
0.050776999443769455,
0.75
],
[
0.949222981929779,
0.11593600362539291,
0.75
],
[
0.8840640187263489,
0.8332870006561279,... | {
"a": 10.076532363891602,
"b": 10.076532363891602,
"c": 4.302196025848389,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Cu10Sb3 | hard_negative | false | null | 0 | 0.04992 | 0.04992 | true | [
"metallic"
] | null |
mp-22896 | [
"Cl",
"La"
] | [
57,
57,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6103349924087524,
0.6964072585105896,
0.75
],
[
0.9139277338981628,
0.6103349924087524,
0.25
],
[
0.38966500759124756,
0.303592711687088,
... | {
"a": 7.544012546539307,
"b": 7.544012546539307,
"c": 4.371680736541748,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | LaCl3 | general_inorganic | false | null | 3.6454 | 0 | -2.703268 | false | [
"halide"
] | null |
mp-22918 | [
"Cl",
"Pu"
] | [
94,
94,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6115401387214661,
0.6966732740402222,
0.75
],
[
0.9148668646812439,
0.6115401387214661,
0.25
],
[
0.3884598910808563,
0.30332672595977783,
... | {
"a": 7.391153812408447,
"b": 7.391153812408447,
"c": 4.253121852874756,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | PuCl3 | hard_negative | false | null | 0 | 0 | -2.34437 | true | [
"halide",
"metallic"
] | null |
mp-23166 | [
"Br",
"Np"
] | [
93,
93,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6982764601707458,
0.08651614189147949,
0.25
],
[
0.6117603182792664,
0.6982764601707458,
0.75
],
[
0.30172351002693176,
0.9134838581085205,
... | {
"a": 8.005590438842773,
"b": 8.005590438842773,
"c": 4.412602424621582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | NpBr3 | hard_negative | false | null | 0 | 0 | -1.80722 | true | [
"halide",
"metallic"
] | null |
mp-23183 | [
"Cl",
"Nd"
] | [
60,
60,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.610478401184082,
0.6966463327407837,
0.75
],
[
0.9138320088386536,
0.610478401184082,
0.25
],
[
0.38952162861824036,
0.3033536374568939,
... | {
"a": 7.4747700691223145,
"b": 7.4747700691223145,
"c": 4.249276161193848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | NdCl3 | general_inorganic | false | null | 4.2998 | 0 | -2.585906 | false | [
"halide"
] | null |
mp-23184 | [
"B",
"Cl"
] | [
5,
5,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.06140147149562836,
0.37708038091659546,
0.25
],
[
0.6843211054801941,
0.06140147149562836,
0.75
],
[
0.37708038091659546,
0.3156789243221283... | {
"a": 6.182459354400635,
"b": 6.182459354400635,
"c": 6.645952224731445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | BCl3 | general_inorganic | false | null | 4.7135 | 0 | -1.042661 | false | [
"halide"
] | null |
mp-23189 | [
"B",
"I"
] | [
5,
5,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.05303030088543892,
0.3605287969112396,
0.25
],
[
0.6925014853477478,
0.05303030088543892,
0.75
],
[
0.3605287969112396,
0.3074985146522522,
... | {
"a": 7.218455791473389,
"b": 7.218455791473389,
"c": 7.607759475708008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | BI3 | general_inorganic | false | null | 2.6901 | 0 | -0.347345 | false | [
"halide"
] | null |
mp-23208 | [
"Cl",
"U"
] | [
92,
92,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6099869608879089,
0.7010980844497681,
0.75
],
[
0.9088888764381409,
0.6099869608879089,
0.25
],
[
0.3900130093097687,
0.29890188574790955,
... | {
"a": 7.524036884307861,
"b": 7.524036884307861,
"c": 4.286130428314209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | UCl3 | hard_negative | false | null | 0 | 0 | -2.210536 | true | [
"halide",
"metallic"
] | null |
mp-23211 | [
"Cl",
"Pr"
] | [
59,
59,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6107662916183472,
0.6966187953948975,
0.75
],
[
0.9141474366188049,
0.6107662916183472,
0.25
],
[
0.3892337381839752,
0.30338120460510254,
... | {
"a": 7.499680519104004,
"b": 7.499680519104004,
"c": 4.301243782043457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | PrCl3 | general_inorganic | false | null | 4.3454 | 0 | -2.592783 | false | [
"halide"
] | null |
mp-23221 | [
"Br",
"Pr"
] | [
59,
59,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6132937669754028,
0.6998430490493774,
0.75
],
[
0.9134507179260254,
0.6132937669754028,
0.25
],
[
0.38670623302459717,
0.30015695095062256,
... | {
"a": 8.029468536376953,
"b": 8.029468536376953,
"c": 4.43424129486084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | PrBr3 | general_inorganic | false | null | 3.4296 | 0 | -2.306216 | false | [
"halide"
] | null |
mp-23225 | [
"B",
"Br"
] | [
5,
5,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.05520465970039368,
0.36736443638801575,
0.25
],
[
0.6878402233123779,
0.05520465970039368,
0.75
],
[
0.36736443638801575,
0.3121597766876220... | {
"a": 6.572948455810547,
"b": 6.572948455810547,
"c": 7.035093784332275,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | BBr3 | general_inorganic | false | null | 3.8273 | 0 | -0.927507 | false | [
"halide"
] | null |
mp-23255 | [
"Br",
"U"
] | [
92,
92,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6169021725654602,
0.6963223218917847,
0.75
],
[
0.9205798506736755,
0.6169021725654602,
0.25
],
[
0.3830978274345398,
0.30367767810821533,
... | {
"a": 8.060235977172852,
"b": 8.060235977172852,
"c": 4.425276279449463,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | UBr3 | hard_negative | false | null | 0 | 0 | -1.692684 | true | [
"halide",
"metallic"
] | null |
mp-23263 | [
"Br",
"La"
] | [
57,
57,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6134431958198547,
0.700194776058197,
0.75
],
[
0.9132484793663025,
0.6134431958198547,
0.25
],
[
0.3865567743778229,
0.299805223941803,
... | {
"a": 8.053955078125,
"b": 8.053955078125,
"c": 4.510347366333008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | LaBr3 | general_inorganic | false | null | 2.9266 | 0 | -2.423043 | false | [
"halide"
] | null |
mp-23265 | [
"Cl",
"Gd"
] | [
64,
64,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3917989432811737,
0.3022327125072479,
0.25
],
[
0.08956620842218399,
0.3917989432811737,
0.75
],
[
0.3022327125072479,
0.9104337692260742,
... | {
"a": 7.458317279815674,
"b": 7.458317279815674,
"c": 4.074904918670654,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | GdCl3 | general_inorganic | false | null | 2.0054 | 0 | -2.506314 | false | [
"halide"
] | null |
mp-23278 | [
"Cl",
"Np"
] | [
93,
93,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.610072910785675,
0.6961699724197388,
0.75
],
[
0.9139028787612915,
0.610072910785675,
0.25
],
[
0.38992708921432495,
0.30382999777793884,
... | {
"a": 7.421231269836426,
"b": 7.421231269836426,
"c": 4.312206268310547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | NpCl3 | hard_negative | false | null | 0.0473 | 0 | -2.354447 | false | [
"halide"
] | null |
mp-27972 | [
"Br",
"Ac"
] | [
89,
89,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6144129633903503,
0.6998206973075867,
0.75
],
[
0.9145922660827637,
0.6144129633903503,
0.25
],
[
0.38558700680732727,
0.30017930269241333,
... | {
"a": 8.168264389038086,
"b": 8.168264389038086,
"c": 4.723451137542725,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | AcBr3 | general_inorganic | false | null | 4.1033 | 0 | -2.494519 | false | [
"halide"
] | null |
mp-30597 | [
"Cu",
"Sn"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
50,
50,
50,
50,
50,
50
] | 26 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.07419367134571075
],
[
0.3285661041736603,
0.35859590768814087,
0.9134643077850342
],
[
0.030029799789190292,
0.6714338660240173,
0.9134643077850342
],
[
0.9699702262878418,
0.3285661041736603,
0.4134642779827118... | {
"a": 7.268924713134766,
"b": 7.268924713134766,
"c": 7.874090671539307,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Cu10Sn3 | hard_negative | false | null | 0 | 0.031608 | 0.031608 | true | [
"metallic"
] | null |
mp-31198 | [
"Ru",
"Er"
] | [
68,
68,
68,
68,
68,
68,
44,
44,
44,
44
] | 10 | 2 | [
[
0.6949472427368164,
0.6158427000045776,
0.25
],
[
0.6158427000045776,
0.9208954572677612,
0.75
],
[
0.9208954572677612,
0.3050527572631836,
0.25
],
[
0.07910454273223877,
0.6949472427368164,
0.75
],
[
0.3050527572631836,
0.38415729999542236,
... | {
"a": 7.5144124031066895,
"b": 7.5144124031066895,
"c": 4.638236999511719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Er3Ru2 | hard_negative | false | null | 0 | 0.072255 | -0.310437 | true | [
"metallic"
] | null |
mp-31257 | [
"S",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 68 | 2 | [
[
0.3466010093688965,
0.5049020051956177,
0.75
],
[
0.8416990041732788,
0.3466010093688965,
0.25
],
[
0.5049020051956177,
0.1583009958267212,
0.25
],
[
0.4950979948043823,
0.8416990041732788,
0.75
],
[
0.1583009958267212,
0.6533989906311035,
... | {
"a": 9.294905662536621,
"b": 9.294905662536621,
"c": 19.20446014404297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mo15S19 | hard_negative | false | null | 0 | 0.082155 | -0.7277 | true | [
"sulfide",
"metallic"
] | null |
mp-510099 | [
"In",
"Au"
] | [
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 26 | 2 | [
[
0.7420181632041931,
0.10428903996944427,
0.75
],
[
0.8957109451293945,
0.6377291679382324,
0.75
],
[
0.36227086186408997,
0.2579818069934845,
0.75
],
[
0.2579818069934845,
0.8957109451293945,
0.25
],
[
0.10428903996944427,
0.36227086186408997... | {
"a": 10.677876472473145,
"b": 10.677876472473145,
"c": 4.812077522277832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | In3Au10 | hard_negative | false | null | 0 | 0 | -0.139674 | true | [
"metallic"
] | null |
mp-540855 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8
] | 28 | 2 | [
[
0.3898128569126129,
0.07273676246404648,
0.6397210359573364
],
[
0.31707608699798584,
0.3898128569126129,
0.1397210657596588
],
[
0.07273676246404648,
0.6829239130020142,
0.1397210657596588
],
[
0.9272632598876953,
0.31707608699798584,
0.6397210359573364... | {
"a": 8.52163314819336,
"b": 8.52163314819336,
"c": 30.67707633972168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Rb6O | hard_negative | false | null | 0 | 0.001051 | -0.515855 | true | [
"oxide",
"metallic"
] | null |
mp-542854 | [
"Mg",
"Si"
] | [
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
] | 28 | 2 | [
[
0.594991147518158,
0.6777178645133972,
0.5832867622375488
],
[
0.9172732830047607,
0.594991147518158,
0.08328673988580704
],
[
0.6777178645133972,
0.08272670954465866,
0.08328673988580704
],
[
0.3222821056842804,
0.9172732830047607,
0.5832867622375488
... | {
"a": 7.134600639343262,
"b": 7.134600639343262,
"c": 12.293909072875977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Mg9Si5 | hard_negative | false | null | 0 | 0.040995 | -0.063725 | true | [
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.