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-1103691 | [
"Ru",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.4068934917449951,
0.615616500377655,
0.08455000072717667
],
[
0.09310650080442429,
0.11561650037765503,
0.41545000672340393
],
[
0.09310650080442429,
0.884383499622345,
0.9154499769210815
],
[
0.4068934917449951,
0.38438349962234497,
0.5845500230789185... | {
"a": 15.563471794128418,
"b": 6.261476993560791,
"c": 7.260502815246582,
"alpha": 90,
"beta": 97.2733383178711,
"gamma": 90
} | 15 | Er5Ru2 | hard_negative | false | null | 0 | 0 | -0.391306 | true | [
"metallic"
] | null |
mp-1103758 | [
"Ce",
"Au"
] | [
58,
58,
58,
58,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 28 | 2 | [
[
0,
0.3133801221847534,
0.25
],
[
0,
0.6866198778152466,
0.75
],
[
0.5,
0.8133801221847534,
0.25
],
[
0.5,
0.18661987781524658,
0.75
],
[
0.6003878116607666,
0.4415554404258728,
0.13750247657299042
],
[
0.3996121883392334,
0.44... | {
"a": 7.883412837982178,
"b": 7.854380130767822,
"c": 9.142300605773926,
"alpha": 90,
"beta": 99.74781799316406,
"gamma": 90
} | 15 | CeAu6 | hard_negative | false | null | 0 | 0 | -0.378348 | true | [
"metallic"
] | null |
mp-1103964 | [
"Er",
"Ir"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.9092094898223877,
0.12101949751377106,
0.08152200281620026
],
[
0.5907905101776123,
0.6210194826126099,
0.41847801208496094
],
[
0.5907905101776123,
0.37898048758506775,
0.9184780120849609
],
[
0.9092094898223877,
0.8789805173873901,
0.5815219879150391... | {
"a": 15.530010223388672,
"b": 6.46356201171875,
"c": 7.161720275878906,
"alpha": 90,
"beta": 96.85135650634766,
"gamma": 90
} | 15 | Er5Ir2 | hard_negative | false | null | 0 | 0 | -0.697694 | true | [
"metallic"
] | null |
mp-1103978 | [
"Tb",
"Ir"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.908689022064209,
0.12007699906826019,
0.08230400085449219
],
[
0.591310977935791,
0.6200770139694214,
0.4176959991455078
],
[
0.591310977935791,
0.3799229860305786,
0.9176959991455078
],
[
0.908689022064209,
0.8799229860305786,
0.5823040008544922
],
... | {
"a": 15.91120719909668,
"b": 6.523911952972412,
"c": 7.204964637756348,
"alpha": 90,
"beta": 96.75718688964844,
"gamma": 90
} | 15 | Tb5Ir2 | hard_negative | false | null | 0 | 0 | -0.638594 | true | [
"metallic"
] | null |
mp-1103979 | [
"Ru",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.9071896076202393,
0.110576331615448,
0.09086906164884567
],
[
0.5928103923797607,
0.610576331615448,
0.40913093090057373
],
[
0.5928103923797607,
0.389423668384552,
0.9091309309005737
],
[
0.9071896076202393,
0.889423668384552,
0.5908690690994263
],
... | {
"a": 16.483715057373047,
"b": 6.6177449226379395,
"c": 7.329263210296631,
"alpha": 90,
"beta": 96.3897933959961,
"gamma": 90
} | 15 | Nd5Ru2 | hard_negative | false | null | 0 | 0 | -0.236989 | true | [
"metallic"
] | null |
mp-1104150 | [
"Ru",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.4066765010356903,
0.6157575249671936,
0.08404199779033661
],
[
0.09332349896430969,
0.11575750261545181,
0.4159579873085022
],
[
0.09332349896430969,
0.8842424750328064,
0.9159579873085022
],
[
0.4066765010356903,
0.3842425048351288,
0.5840420126914978... | {
"a": 15.525965690612793,
"b": 6.240790843963623,
"c": 7.241754055023193,
"alpha": 90,
"beta": 97.20652770996094,
"gamma": 90
} | 15 | Tm5Ru2 | hard_negative | false | null | 0 | 0 | -0.404192 | true | [
"metallic"
] | null |
mp-1104159 | [
"Ru",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.9067285656929016,
0.11206500977277756,
0.5891360640525818
],
[
0.5932714343070984,
0.6120650172233582,
0.9108639359474182
],
[
0.5932714343070984,
0.38793498277664185,
0.4108639061450958
],
[
0.9067285656929016,
0.8879349827766418,
0.08913608640432358
... | {
"a": 16.18219566345215,
"b": 6.511376857757568,
"c": 7.2896833419799805,
"alpha": 90,
"beta": 96.79339599609375,
"gamma": 90
} | 15 | Sm5Ru2 | hard_negative | false | null | 0 | 0 | -0.29034 | true | [
"metallic"
] | null |
mp-1104160 | [
"Pr",
"Ir"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.9072458744049072,
0.11043675243854523,
0.08218639343976974
],
[
0.5927541255950928,
0.610436737537384,
0.41781359910964966
],
[
0.5927541255950928,
0.38956326246261597,
0.9178135991096497
],
[
0.9072458744049072,
0.889563262462616,
0.5821864008903503
... | {
"a": 16.79939079284668,
"b": 6.765120983123779,
"c": 7.353116989135742,
"alpha": 90,
"beta": 96.4737548828125,
"gamma": 90
} | 15 | Pr5Ir2 | hard_negative | false | null | 0 | 0 | -0.547417 | true | [
"metallic"
] | null |
mp-1104365 | [
"Y",
"Ir"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.9091269969940186,
0.12077599763870239,
0.0815420001745224
],
[
0.5908730030059814,
0.6207759976387024,
0.4184580147266388
],
[
0.5908730030059814,
0.3792240023612976,
0.9184579849243164
],
[
0.9091269969940186,
0.8792240023612976,
0.5815420150756836
... | {
"a": 15.779374122619629,
"b": 6.549304008483887,
"c": 7.231269836425781,
"alpha": 90,
"beta": 96.74916076660156,
"gamma": 90
} | 15 | Y5Ir2 | hard_negative | false | null | 0 | 0 | -0.612137 | true | [
"metallic"
] | null |
mp-1104396 | [
"La",
"Ir"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.9083665609359741,
0.1059185117483139,
0.08973289281129837
],
[
0.5916334390640259,
0.6059185266494751,
0.4102671146392822
],
[
0.5916334390640259,
0.3940815031528473,
0.9102671146392822
],
[
0.9083665609359741,
0.8940814733505249,
0.5897328853607178
... | {
"a": 17.052337646484375,
"b": 6.8409104347229,
"c": 7.384950160980225,
"alpha": 90,
"beta": 95.27083587646484,
"gamma": 90
} | 15 | La5Ir2 | hard_negative | false | null | 0 | 0 | -0.558572 | true | [
"metallic"
] | null |
mp-1104413 | [
"Eu",
"Pt"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
78,
78,
78,
78,
78,
78,
78,
78
] | 28 | 2 | [
[
0.908747673034668,
0.10621537268161774,
0.5808764696121216
],
[
0.591252326965332,
0.6062153577804565,
0.9191235303878784
],
[
0.591252326965332,
0.39378464221954346,
0.41912350058555603
],
[
0.908747673034668,
0.8937846422195435,
0.08087649196386337
]... | {
"a": 16.595731735229492,
"b": 6.881871700286865,
"c": 7.74873685836792,
"alpha": 90,
"beta": 97.29265594482422,
"gamma": 90
} | 15 | Eu5Pt2 | hard_negative | false | null | 0 | 0 | -0.683943 | true | [
"metallic"
] | null |
mp-1104417 | [
"Ru",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.9073570370674133,
0.11490857601165771,
0.10488320142030716
],
[
0.5926429629325867,
0.6149085760116577,
0.39511680603027344
],
[
0.5926429629325867,
0.3850914239883423,
0.8951168060302734
],
[
0.9073570370674133,
0.8850914239883423,
0.6048831939697266
... | {
"a": 16.906871795654297,
"b": 6.837902545928955,
"c": 7.297289848327637,
"alpha": 90,
"beta": 93.64442443847656,
"gamma": 90
} | 15 | La5Ru2 | hard_negative | false | null | 0 | 0 | -0.272795 | true | [
"metallic"
] | null |
mp-1104420 | [
"Ru",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.9066630005836487,
0.11575999855995178,
0.5842480063438416
],
[
0.5933369994163513,
0.6157600283622742,
0.9157519936561584
],
[
0.5933369994163513,
0.3842400014400482,
0.41575199365615845
],
[
0.9066630005836487,
0.8842399716377258,
0.08424799889326096
... | {
"a": 15.856547355651855,
"b": 6.381871223449707,
"c": 7.310356140136719,
"alpha": 90,
"beta": 97.04107666015625,
"gamma": 90
} | 15 | Tb5Ru2 | hard_negative | false | null | 0 | 0 | -0.336996 | true | [
"metallic"
] | null |
mp-1104500 | [
"Sm",
"Ir"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.9076172709465027,
0.11534137278795242,
0.5824764370918274
],
[
0.5923827290534973,
0.6153413653373718,
0.9175235629081726
],
[
0.5923827290534973,
0.3846586346626282,
0.417523592710495
],
[
0.9076172709465027,
0.8846586346626282,
0.0824764221906662
]... | {
"a": 16.28534698486328,
"b": 6.643238067626953,
"c": 7.221953868865967,
"alpha": 90,
"beta": 96.54425811767578,
"gamma": 90
} | 15 | Sm5Ir2 | hard_negative | false | null | 0 | 0 | -0.648043 | true | [
"metallic"
] | null |
mp-1104525 | [
"Nd",
"Au"
] | [
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
] | 28 | 2 | [
[
0.5,
0.1844569891691208,
0.25
],
[
0.5,
0.815542995929718,
0.75
],
[
0,
0.684457004070282,
0.25
],
[
0,
0.315542995929718,
0.75
],
[
0.09947722405195236,
0.0573730431497097,
0.13760054111480713
],
[
0.900522768497467,
0.057373... | {
"a": 7.821582317352295,
"b": 7.822312355041504,
"c": 9.181464195251465,
"alpha": 90,
"beta": 100.1747055053711,
"gamma": 90
} | 15 | NdAu6 | hard_negative | false | null | 0 | 0.005497 | -0.415397 | true | [
"metallic"
] | null |
mp-1104605 | [
"Nd",
"Ir"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.907463550567627,
0.11251150071620941,
0.5820654034614563
],
[
0.592536449432373,
0.6125115156173706,
0.9179345965385437
],
[
0.592536449432373,
0.3874885141849518,
0.4179345965385437
],
[
0.907463550567627,
0.8874884843826294,
0.0820653885602951
],
... | {
"a": 16.60660171508789,
"b": 6.719783782958984,
"c": 7.297687530517578,
"alpha": 90,
"beta": 96.5079574584961,
"gamma": 90
} | 15 | Nd5Ir2 | hard_negative | false | null | 0 | 0 | -0.590958 | true | [
"metallic"
] | null |
mp-1104610 | [
"Pd",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
46,
46,
46,
46,
46,
46,
46,
46
] | 28 | 2 | [
[
0.9078770875930786,
0.11044449359178543,
0.07949590682983398
],
[
0.5921229124069214,
0.6104444861412048,
0.420504093170166
],
[
0.5921229124069214,
0.38955551385879517,
0.920504093170166
],
[
0.9078770875930786,
0.8895555138587952,
0.579495906829834
]... | {
"a": 16.953767776489258,
"b": 6.82047176361084,
"c": 7.826040744781494,
"alpha": 90,
"beta": 97.36723327636719,
"gamma": 90
} | 15 | Eu5Pd2 | hard_negative | false | null | 0 | 0 | -0.476084 | true | [
"metallic"
] | null |
mp-1104652 | [
"Co",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27
] | 28 | 2 | [
[
0.9054182171821594,
0.1069098636507988,
0.0908832997083664
],
[
0.5945817828178406,
0.6069098711013794,
0.4091166853904724
],
[
0.5945817828178406,
0.3930901288986206,
0.9091166853904724
],
[
0.9054182171821594,
0.8930901288986206,
0.5908833146095276
]... | {
"a": 16.60389518737793,
"b": 6.55068302154541,
"c": 7.0039167404174805,
"alpha": 90,
"beta": 95.1650619506836,
"gamma": 90
} | 15 | Nd5Co2 | hard_negative | false | null | 0 | 0.029408 | 0.020939 | true | [
"metallic"
] | null |
mp-1104669 | [
"Ca",
"Pd"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46,
46,
46,
46,
46
] | 28 | 2 | [
[
0.9091013669967651,
0.1082255020737648,
0.5824264883995056
],
[
0.5908986330032349,
0.6082255244255066,
0.9175735116004944
],
[
0.5908986330032349,
0.3917745053768158,
0.4175735414028168
],
[
0.9091013669967651,
0.8917744755744934,
0.08242645859718323
... | {
"a": 16.531705856323242,
"b": 6.677450180053711,
"c": 7.71543550491333,
"alpha": 90,
"beta": 97.33853912353516,
"gamma": 90
} | 15 | Ca5Pd2 | hard_negative | false | null | 0 | 0 | -0.477749 | true | [
"metallic"
] | null |
mp-1104687 | [
"Ho",
"Ir"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.9091140031814575,
0.1211640015244484,
0.08171900361776352
],
[
0.5908859968185425,
0.6211640238761902,
0.4182809889316559
],
[
0.5908859968185425,
0.3788360059261322,
0.9182810187339783
],
[
0.9091140031814575,
0.8788359761238098,
0.5817189812660217
... | {
"a": 15.627717018127441,
"b": 6.485311985015869,
"c": 7.170228481292725,
"alpha": 90,
"beta": 96.81372833251953,
"gamma": 90
} | 15 | Ho5Ir2 | hard_negative | false | null | 0 | 0 | -0.668813 | true | [
"metallic"
] | null |
mp-1104805 | [
"Dy",
"Ir"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.4069899916648865,
0.6150760054588318,
0.5837479829788208
],
[
0.09301000088453293,
0.11507599800825119,
0.9162520170211792
],
[
0.09301000088453293,
0.8849239945411682,
0.4162519872188568
],
[
0.4069899916648865,
0.3849239945411682,
0.083747997879982
... | {
"a": 15.921987533569336,
"b": 6.4768781661987305,
"c": 7.192069053649902,
"alpha": 90,
"beta": 97.15436553955078,
"gamma": 90
} | 15 | Dy5Ir2 | hard_negative | false | null | 0 | 0 | -0.652538 | true | [
"metallic"
] | null |
mp-1104820 | [
"Ru",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.906729519367218,
0.11549250036478043,
0.5843219757080078
],
[
0.593270480632782,
0.6154925227165222,
0.9156780242919922
],
[
0.593270480632782,
0.38450750708580017,
0.4156779944896698
],
[
0.906729519367218,
0.8845074772834778,
0.0843219980597496
],
... | {
"a": 15.666772842407227,
"b": 6.301741123199463,
"c": 7.268311977386475,
"alpha": 90,
"beta": 97.19329071044922,
"gamma": 90
} | 15 | Ho5Ru2 | hard_negative | false | null | 0 | 0 | -0.363317 | true | [
"metallic"
] | null |
mp-1104821 | [
"Co",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
27,
27,
27,
27,
27,
27,
27,
27
] | 28 | 2 | [
[
0.9053841829299927,
0.10514015704393387,
0.5903118252754211
],
[
0.5946158170700073,
0.6051401495933533,
0.9096881747245789
],
[
0.5946158170700073,
0.39485985040664673,
0.40968820452690125
],
[
0.9053841829299927,
0.8948598504066467,
0.09031180292367935... | {
"a": 16.78880500793457,
"b": 6.597109317779541,
"c": 7.060472011566162,
"alpha": 90,
"beta": 94.99557495117188,
"gamma": 90
} | 15 | Pr5Co2 | hard_negative | false | null | 0 | 0.057408 | 0.056822 | true | [
"metallic"
] | null |
mp-1104898 | [
"Y",
"Ru"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.9064624905586243,
0.11497949808835983,
0.08462599664926529
],
[
0.5935375094413757,
0.6149795055389404,
0.4153740108013153
],
[
0.5935375094413757,
0.38502049446105957,
0.9153739809989929
],
[
0.9064624905586243,
0.8850204944610596,
0.5846260190010071
... | {
"a": 15.835028648376465,
"b": 6.358565807342529,
"c": 7.313973903656006,
"alpha": 90,
"beta": 97.10409545898438,
"gamma": 90
} | 15 | Y5Ru2 | hard_negative | false | null | 0 | 0 | -0.303036 | true | [
"metallic"
] | null |
mp-1104937 | [
"Ru",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
0.907329797744751,
0.11002296954393387,
0.5919324159622192
],
[
0.592670202255249,
0.6100229620933533,
0.9080675840377808
],
[
0.592670202255249,
0.38997703790664673,
0.40806758403778076
],
[
0.907329797744751,
0.8899770379066467,
0.09193240851163864
]... | {
"a": 16.650341033935547,
"b": 6.687786102294922,
"c": 7.356897354125977,
"alpha": 90,
"beta": 96.06388854980469,
"gamma": 90
} | 15 | Pr5Ru2 | hard_negative | false | null | 0 | 0 | -0.194731 | true | [
"metallic"
] | null |
mp-1105081 | [
"Tm",
"Ir"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77,
77,
77,
77,
77
] | 28 | 2 | [
[
0.9092710018157959,
0.12096600234508514,
0.08084599673748016
],
[
0.5907289981842041,
0.6209660172462463,
0.41915398836135864
],
[
0.5907289981842041,
0.37903401255607605,
0.9191539883613586
],
[
0.9092710018157959,
0.8790339827537537,
0.5808460116386414... | {
"a": 15.407175064086914,
"b": 6.444629192352295,
"c": 7.1655192375183105,
"alpha": 90,
"beta": 96.96519470214844,
"gamma": 90
} | 15 | Tm5Ir2 | hard_negative | false | null | 0 | 0 | -0.711505 | true | [
"metallic"
] | null |
mp-11508 | [
"P",
"Mo"
] | [
42,
42,
42,
42,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 2 | [
[
0.5,
0.5596253871917725,
0.25
],
[
0,
0.9403746128082275,
0.75
],
[
0,
0.05962540954351425,
0.25
],
[
0.5,
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0.75
],
[
0.22184163331985474,
0.7233579754829407,
0.31116557121276855
],
[
0.7781583666801453,
0.... | {
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"b": 11.157689094543457,
"c": 5.857739448547363,
"alpha": 90,
"beta": 110.84060668945312,
"gamma": 90
} | 15 | MoP4 | hard_negative | false | null | 0 | 0 | -0.379859 | true | [
"metallic"
] | null |
mp-1167 | [
"C",
"F"
] | [
6,
6,
6,
6,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0,
0.9301323294639587,
0.75
],
[
0.5,
0.5698676705360413,
0.25
],
[
0.5,
0.43013232946395874,
0.75
],
[
0,
0.06986766308546066,
0.25
],
[
0.8517019748687744,
0.11380097270011902,
0.7057160139083862
],
[
0.6482980251312256,
0.6... | {
"a": 8.258417129516602,
"b": 4.182880401611328,
"c": 8.218494415283203,
"alpha": 90,
"beta": 120.06854248046875,
"gamma": 90
} | 15 | CF4 | general_inorganic | false | null | 9.0653 | 0 | -1.904166 | false | [
"halide"
] | null |
mp-11684 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0.7155079245567322,
0.5920679569244385,
0.9588658213615417
],
[
0.2844920754432678,
0.5920679569244385,
0.5411341786384583
],
[
0.2844920754432678,
0.4079320430755615,
0.04113417863845825
],
[
0.7155079245567322,
0.4079320430755615,
0.45886582136154175
... | {
"a": 7.136336803436279,
"b": 12.39428997039795,
"c": 7.133126258850098,
"alpha": 90,
"beta": 119.45897674560547,
"gamma": 90
} | 15 | SiO2 | general_inorganic | false | null | 5.5458 | 0.013726 | -3.259105 | false | [
"oxide",
"silicate"
] | null |
mp-1173629 | [
"S",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 92 | 2 | [
[
0.5892599821090698,
0.7494549751281738,
0.0003650000144261867
],
[
0.8598604798316956,
0.5462055206298828,
0.31466200947761536
],
[
0.9107400178909302,
0.7505450248718262,
0.9996349811553955
],
[
0,
0.5595430135726929,
0.25
],
[
0.859860479831695... | {
"a": 10.085833549499512,
"b": 5.45678186416626,
"c": 35.26681900024414,
"alpha": 90,
"beta": 93.97471618652344,
"gamma": 90
} | 15 | Nb11S12 | hard_negative | false | null | 0 | 0.56138 | -0.708162 | true | [
"sulfide",
"metallic"
] | null |
mp-1178416 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8
] | 8 | 2 | [
[
0.25,
0.25,
0
],
[
0.75,
0.25,
0.5
],
[
0.75,
0.75,
0
],
[
0.25,
0.75,
0.5
],
[
0,
0.4867570102214813,
0.25
],
[
0,
0.5132430195808411,
0.75
],
[
0.5,
0.9867569804191589,
0.25
],
[
0.5,
0.013243... | {
"a": 3.778411865234375,
"b": 4.938398838043213,
"c": 5.388962745666504,
"alpha": 90,
"beta": 93.39627838134766,
"gamma": 90
} | 15 | CrO | hard_negative | false | null | 0 | 0.092752 | -1.879404 | true | [
"oxide",
"metallic"
] | null |
mp-1178684 | [
"O",
"Y"
] | [
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.3616720139980316,
0.25
],
[
0.5,
0.6383280158042908,
0.75
],
[
0,
0.8616719841957092,
0.25
],
[
0,
0.13832800090312958,
0.75
],
[
0.15752150118350983,
0.15085850656032562,
0.15237799286842346
],
[
0.8424785137176514,
0.... | {
"a": 5.449825763702393,
"b": 6.613321781158447,
"c": 6.110167026519775,
"alpha": 90,
"beta": 108.68360900878906,
"gamma": 90
} | 15 | YO2 | general_inorganic | false | null | 0.3343 | 0.281206 | -3.013687 | false | [
"oxide"
] | null |
mp-1178852 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.19461150467395782,
0.9997125267982483,
0.9477605223655701
],
[
0.19461150467395782,
0.00028750000637955964,
0.4477604925632477
],
[
0.30538851022720337,
0.5002874732017517,
0.05223949998617172
],
[
0.30538851022720337,
0.4997124969959259,
0.55223947763... | {
"a": 10.770133018493652,
"b": 5.5580267906188965,
"c": 5.7608160972595215,
"alpha": 90,
"beta": 120.25191497802734,
"gamma": 90
} | 15 | V2O3 | general_inorganic | false | null | 1.1029 | 0.308527 | -2.226021 | false | [
"oxide"
] | null |
mp-1179088 | [
"O",
"Te"
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.21930550038814545,
0.2807914912700653,
0.5313760042190552
],
[
0,
0.8765230178833008,
0.75
],
[
0.7806944847106934,
0.2807914912700653,
0.96... | {
"a": 12.845149993896484,
"b": 12.108526229858398,
"c": 6.012108325958252,
"alpha": 90,
"beta": 109.61736297607422,
"gamma": 90
} | 15 | TeO3 | hard_negative | false | null | 0 | 1.305137 | -0.036544 | true | [
"oxide",
"metallic"
] | null |
mp-1179128 | [
"O",
"Sr"
] | [
38,
38,
38,
38,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.5,
0.34008699655532837,
0.75
],
[
0.5,
0.6599130034446716,
0.25
],
[
0,
0.8400869965553284,
0.75
],
[
0,
0.15991300344467163,
0.25
],
[
0.8309190273284912,
0.014605999924242496,
0.9529910087585449
],
[
0.16908100247383118,
0... | {
"a": 8.699925422668457,
"b": 6.016860008239746,
"c": 8.104413032531738,
"alpha": 90,
"beta": 103.62873077392578,
"gamma": 90
} | 15 | SrO6 | hard_negative | false | null | 0 | 0.089746 | -0.855031 | true | [
"oxide",
"metallic"
] | null |
mp-1179195 | [
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 100 | 2 | [
[
0.505775511264801,
0.22577449679374695,
0.36605098843574524
],
[
0.494224488735199,
0.22577449679374695,
0.13394899666309357
],
[
0.494224488735199,
0.7742254734039307,
0.6339489817619324
],
[
0.505775511264801,
0.7742254734039307,
0.8660510182380676
]... | {
"a": 20.07509994506836,
"b": 9.0695161819458,
"c": 14.385176658630371,
"alpha": 90,
"beta": 130.58599853515625,
"gamma": 90
} | 15 | Si2O3 | general_inorganic | false | null | 0.9889 | 0.780198 | -2.16535 | false | [
"oxide",
"silicate"
] | null |
mp-1179268 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.20657199621200562,
0.5181440114974976,
0.6909070014953613
],
[
0.7934280037879944,
0.48185598850250244,
0.30909299850463867
],
[
0.20657199621200562,
0.48185598850250244,
0.19090700149536133
],
[
0.7934280037879944,
0.5181440114974976,
0.80909299850463... | {
"a": 6.473464488983154,
"b": 5.994142055511475,
"c": 7.379094123840332,
"alpha": 90,
"beta": 108.70061492919922,
"gamma": 90
} | 15 | Ti2O3 | general_inorganic | false | null | 0.4165 | 0.378287 | -2.925153 | false | [
"oxide"
] | null |
mp-1179342 | [
"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,
0.9287670254707336,
0.25
],
[
0,
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0.75
],
[
0.5,
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0.25
],
[
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0.75
],
[
0.1678065061569214,
0.13531650602817535,
0.30111798644065857
],
[
0.3321934938430786,
0.... | {
"a": 9.345361709594727,
"b": 4.808660984039307,
"c": 9.250321388244629,
"alpha": 90,
"beta": 119.05394744873047,
"gamma": 90
} | 15 | SnH4 | general_inorganic | false | null | 5.4373 | 0.119329 | 0.119329 | false | null | null |
mp-1179608 | [
"O",
"S"
] | [
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0,
0.9200210571289062,
0.75
],
[
0,
0.07997892796993256,
0.25
],
[
0.5,
0.42002105712890625,
0.75
],
[
0.5,
0.5799789428710938,
0.25
],
[
0.9606408476829529,
0.7449185252189636,
0.5955994725227356
],
[
0.039359141141176224,
0.... | {
"a": 8.477165222167969,
"b": 4.5863800048828125,
"c": 8.56936264038086,
"alpha": 90,
"beta": 113.61651611328125,
"gamma": 90
} | 15 | SO4 | hard_negative | false | null | 0 | 0.261222 | -1.003433 | true | [
"oxide",
"sulfide",
"metallic"
] | null |
mp-1179696 | [
"F",
"Ru"
] | [
44,
44,
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.7760890126228333,
0.09658800065517426,
0.11593999713659286
],
[
0.5,
0.6474530100822449,
0.75
],
[
0.22391100227832794,
0.09658800065517426,
... | {
"a": 6.1988935470581055,
"b": 8.928693771362305,
"c": 6.288783073425293,
"alpha": 90,
"beta": 101.53421020507812,
"gamma": 90
} | 15 | RuF3 | general_inorganic | false | null | 0.2916 | 0.259605 | -1.558044 | false | [
"halide"
] | null |
mp-1179706 | [
"O",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.7987409830093384,
0.9942290186882019,
0.34336400032043457
],
[
0.20125900208950043,
0.005770999938249588,
0.6566359996795654
],
[
0.7987409830093384,
0.005770999938249588,
0.8433640003204346
],
[
0.20125900208950043,
0.9942290186882019,
0.1566359996795... | {
"a": 8.59675121307373,
"b": 8.867915153503418,
"c": 5.235140800476074,
"alpha": 90,
"beta": 113.70487976074219,
"gamma": 90
} | 15 | Rh2O3 | general_inorganic | false | null | 0.108 | 0.567713 | -0.529347 | false | [
"oxide"
] | null |
mp-1179720 | [
"F",
"Rh"
] | [
45,
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.21980300545692444,
0.9999300241470337,
0.6695449948310852
],
[
0.5,
0.2489214986562729,
0.25
],
[
0.780197024345398,
0.9999300241470337,
0.8... | {
"a": 9.544025421142578,
"b": 5.799601078033447,
"c": 5.613926887512207,
"alpha": 90,
"beta": 117.21248626708984,
"gamma": 90
} | 15 | RhF3 | hard_negative | false | null | 0 | 0.359112 | -1.415517 | true | [
"halide",
"metallic"
] | null |
mp-1179856 | [
"O",
"Pt"
] | [
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.25,
0.75,
0.5
],
[
0.75,
0.75,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.25,
0
],
[
0.97587651014328,
0.18132850527763367,
0.6287670135498047
],
[
0.024123499169945717,
0.18132850527763367,
0.8712329864501953
],
[
0.02... | {
"a": 9.062871932983398,
"b": 7.3757219314575195,
"c": 5.826444625854492,
"alpha": 90,
"beta": 106.11405181884766,
"gamma": 90
} | 15 | PtO6 | hard_negative | false | null | 0 | 0.25867 | -0.138446 | true | [
"oxide",
"metallic"
] | null |
mp-1179948 | [
"F",
"Pd"
] | [
46,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.28780150413513184,
0.8102995157241821,
0.5381960272789001
],
[
0.5,
0.32453250885009766,
0.25
],
[
0.7121984958648682,
0.8102995157241821,
0... | {
"a": 12.70391845703125,
"b": 8.906893730163574,
"c": 5.200780868530273,
"alpha": 90,
"beta": 103.42472076416016,
"gamma": 90
} | 15 | PdF3 | hard_negative | false | null | 0 | 1.099014 | -0.353062 | true | [
"halide",
"metallic"
] | null |
mp-1180929 | [
"S",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.838704526424408,
0.10645049810409546,
0.9078900218009949
],
[
0.16129550337791443,
0.8935495018959045,
0.09211000055074692
],
[
0.838704526424408,
0.8935495018959045,
0.4078899919986725
],
[
0.16129550337791443,
0.10645049810409546,
0.5921099781990051
... | {
"a": 12.434913635253906,
"b": 7.458297252655029,
"c": 7.1018266677856445,
"alpha": 90,
"beta": 117.48467254638672,
"gamma": 90
} | 15 | Lu2S3 | general_inorganic | false | null | 2.5165 | 0.142076 | -2.211968 | false | [
"sulfide"
] | null |
mp-1181342 | [
"O",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.7288560271263123,
0.013535000383853912,
0.778784990310669
],
[
0.27114400267601013,
0.9864649772644043,
0.22121499478816986
],
[
0.7288560271263123,
0.9864649772644043,
0.27878499031066895
],
[
0.27114400267601013,
0.013535000383853912,
0.7212150096893... | {
"a": 11.598564147949219,
"b": 7.279139518737793,
"c": 5.214654445648193,
"alpha": 90,
"beta": 114.94747924804688,
"gamma": 90
} | 15 | Ga2O3 | general_inorganic | false | null | 0.4707 | 1.880537 | -0.388459 | false | [
"oxide"
] | null |
mp-1181390 | [
"F",
"Ga"
] | [
31,
31,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.7890765070915222,
0.6994845271110535,
0.10674399882555008
],
[
0,
0.13693399727344513,
0.75
],
[
0.21092349290847778,
0.6994845271110535,
0.... | {
"a": 11.97635555267334,
"b": 10.723416328430176,
"c": 5.671335697174072,
"alpha": 90,
"beta": 117.86443328857422,
"gamma": 90
} | 15 | GaF3 | hard_negative | false | null | 0 | 2.045616 | -0.813453 | true | [
"halide",
"metallic"
] | null |
mp-1181783 | [
"F",
"Fe"
] | [
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.25,
0.25,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0.5
],
[
0.25,
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0
],
[
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0.4631809890270233,
0.7594689726829529
],
[
0.5,
0.6542909741401672,
0.25
],
[
0.20393800735473633,
0.46318098... | {
"a": 9.162052154541016,
"b": 5.301347255706787,
"c": 5.466859340667725,
"alpha": 90,
"beta": 124.71216583251953,
"gamma": 90
} | 15 | FeF3 | general_inorganic | false | null | 3.0028 | 0.019842 | -2.62893 | false | [
"halide"
] | null |
mp-1181824 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.1748345047235489,
0.7525795102119446,
0.24452899396419525
],
[
0.3251655101776123,
0.7474204897880554,
0.7554709911346436
],
[
0.1748345047235489,
0.2474205046892166,
0.7445290088653564
],
[
0.3251655101776123,
0.2525795102119446,
0.25547099113464355
... | {
"a": 10.386795043945312,
"b": 5.323799133300781,
"c": 5.355048656463623,
"alpha": 90,
"beta": 91.79380798339844,
"gamma": 90
} | 15 | Fe2O3 | general_inorganic | false | null | 1.6877 | 0.168127 | -1.538965 | false | [
"oxide"
] | null |
mp-1181863 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.1504414975643158,
0.8899564743041992,
0.06881300359964371
],
[
0.8495584726333618,
0.11004350334405899,
0.9311869740486145
],
[
0.1504414975643158,
0.11004350334405899,
0.5688130259513855
],
[
0.8495584726333618,
0.8899564743041992,
0.4311870038509369
... | {
"a": 9.675813674926758,
"b": 6.2301926612854,
"c": 5.251863479614258,
"alpha": 90,
"beta": 115.54840850830078,
"gamma": 90
} | 15 | Cr2O3 | general_inorganic | false | null | 1.2217 | 0.32421 | -2.042377 | false | [
"oxide"
] | null |
mp-1181931 | [
"F",
"Cr"
] | [
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
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0
],
[
0.18388600647449493,
0.9242029786109924,
0.27183300256729126
],
[
0.5,
0.3514094948768616,
0.75
],
[
0.8161140084266663,
0.9242029786109924,
0... | {
"a": 6.749251842498779,
"b": 9.55794620513916,
"c": 5.4407639503479,
"alpha": 90,
"beta": 95.80834197998047,
"gamma": 90
} | 15 | CrF3 | general_inorganic | false | null | 3.7828 | 0.17478 | -2.865239 | false | [
"halide"
] | null |
mp-1182164 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.5,
0.3175550103187561,
0.75
],
[
0.5,
0.6824449896812439,
0.25
],
[
0,
0.8175550103187561,
0.75
],
[
0,
0.1824450045824051,
0.25
],
[
0.1515139937400818,
0.9216390252113342,
0.1336439996957779
],
[
0.8484860062599182,
0.9216... | {
"a": 7.710939884185791,
"b": 10.009223937988281,
"c": 6.527194499969482,
"alpha": 90,
"beta": 91.80181884765625,
"gamma": 90
} | 15 | BaO6 | hard_negative | false | null | 0 | 0.062543 | -0.87516 | true | [
"oxide",
"metallic"
] | null |
mp-1182416 | [
"F",
"Co"
] | [
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.25,
0.25,
0.5
],
[
0.75,
0.25,
0
],
[
0.75,
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0.5
],
[
0.25,
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0
],
[
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0.9435845017433167,
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],
[
0.5,
0.11421599984169006,
0.75
],
[
0.31601348519325256,
0.44358... | {
"a": 8.71170711517334,
"b": 5.06629753112793,
"c": 5.365216255187988,
"alpha": 90,
"beta": 123.52766418457031,
"gamma": 90
} | 15 | CoF3 | general_inorganic | false | null | 0.1612 | 0.130415 | -2.020514 | false | [
"halide"
] | null |
mp-1182499 | [
"B",
"I"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
53,
53,
53,
53,
53,
53,
53,
53
] | 48 | 2 | [
[
0.6407039761543274,
0.9316440224647522,
0.2782970070838928
],
[
0.3592959940433502,
0.9316440224647522,
0.22170299291610718
],
[
0.8592960238456726,
0.5683559775352478,
0.7217029929161072
],
[
0.14070400595664978,
0.5683559775352478,
0.7782970070838928
... | {
"a": 6.078090190887451,
"b": 12.0523042678833,
"c": 10.479204177856445,
"alpha": 90,
"beta": 100.67540740966797,
"gamma": 90
} | 15 | B5I | hard_negative | false | null | 0.0995 | 0.651945 | 0.574757 | false | [
"halide"
] | null |
mp-1183007 | [
"F",
"Al"
] | [
13,
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0.5
],
[
0,
0.2625289857387543,
0.25
],
[
0.2424830049276352,
0.053606998175382614,
0.8037319779396057
],
[
0.7575169801712036,
0.053606998... | {
"a": 8.761299133300781,
"b": 5.105772018432617,
"c": 4.981340408325195,
"alpha": 90,
"beta": 124.17858123779297,
"gamma": 90
} | 15 | AlF3 | general_inorganic | false | null | 7.4905 | 0.009295 | -3.856475 | false | [
"halide"
] | null |
mp-1185842 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.5,
0.6130498647689819,
0.25
],
[
0,
0.8869501352310181,
0.75
],
[
0,
0.11304984241724014,
0.25
],
[
0.5,
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0.75
],
[
0.6682577729225159,
0.10428792983293533,
0.2541048526763916
],
[
0.8317422270774841,
0.3... | {
"a": 8.543283462524414,
"b": 5.129695415496826,
"c": 6.024417877197266,
"alpha": 90,
"beta": 126.58049011230469,
"gamma": 90
} | 15 | MgAg2 | hard_negative | false | null | 0 | 0.017728 | -0.156746 | true | [
"metallic"
] | null |
mp-1185886 | [
"Mg",
"Hg"
] | [
12,
12,
12,
12,
80,
80,
80,
80,
80,
80,
80,
80
] | 12 | 2 | [
[
0.5,
0.6056617498397827,
0.25
],
[
0.5,
0.3943382501602173,
0.75
],
[
0,
0.10566175729036331,
0.25
],
[
0,
0.8943382501602173,
0.75
],
[
0.3342278003692627,
0.1058480441570282,
0.25439000129699707
],
[
0.6657721996307373,
0.89... | {
"a": 8.996006965637207,
"b": 5.1287407875061035,
"c": 6.803613662719727,
"alpha": 90,
"beta": 123.31765747070312,
"gamma": 90
} | 15 | MgHg2 | hard_negative | false | null | 0 | 0.02546 | -0.106026 | true | [
"metallic"
] | null |
mp-1189723 | [
"Na",
"Si"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
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0.232341006398201,
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],
[
0.6169360280036926,
0.7323409914970398,
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],
[
0.6169360280036926,
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],
[
0.8830639719963074,
0.7676590085029602,
0.887067973613739
],
... | {
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} | 15 | NaSi | general_inorganic | false | null | 1.2787 | 0.04964 | -0.019721 | false | null | null |
mp-1190322 | [
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] | 44 | 2 | [
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[
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... | {
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} | 15 | P4N7 | hard_negative | false | null | 0 | 0.203775 | -0.271253 | true | [
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] | null |
mp-1190549 | [
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] | 48 | 2 | [
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... | {
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} | 15 | GeO2 | general_inorganic | false | null | 3.2454 | 0.109197 | -2.047458 | false | [
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] | null |
mp-1191789 | [
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] | 48 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 15 | MgO | general_inorganic | false | null | 3.304 | 0.165655 | -2.872654 | false | [
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mp-1194272 | [
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[
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0... | {
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} | 15 | ZrF4 | general_inorganic | false | null | 4.6108 | 0.003768 | -4.024209 | false | [
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mp-1195825 | [
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... | 72 | 2 | [
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} | 15 | SiBr2 | general_inorganic | false | null | 2.3639 | 0.033936 | -1.01686 | false | [
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] | null |
mp-1196265 | [
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... | 84 | 2 | [
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} | 15 | SO6 | hard_negative | false | null | 0 | 0.600471 | -0.302854 | true | [
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mp-1196893 | [
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... | 76 | 2 | [
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[
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} | 15 | B3Pd16 | hard_negative | false | null | 0 | 0 | -0.211636 | true | [
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] | null |
mp-1197742 | [
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... | 84 | 2 | [
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[
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"alpha": 90,
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} | 15 | In2Te5 | general_inorganic | false | null | 0.8515 | 0 | -0.327355 | false | null | null |
mp-1202007 | [
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... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 15 | Sn3S7 | hard_negative | false | null | 0 | 0.270513 | -0.15606 | true | [
"sulfide",
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] | null |
mp-1205393 | [
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] | 32 | 2 | [
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[
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0.00007200000254670... | {
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"alpha": 90,
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"gamma": 90
} | 15 | AlO3 | hard_negative | false | null | 0 | 0.679689 | -1.461906 | true | [
"oxide",
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] | null |
mp-1206573 | [
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83
] | 20 | 2 | [
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[
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"alpha": 90,
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} | 15 | K3Bi2 | hard_negative | false | null | 0 | 0.025074 | -0.463456 | true | [
"metallic"
] | null |
mp-1207251 | [
"Rb",
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83,
83,
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83
] | 20 | 2 | [
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[
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0.01565407030284404... | {
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"alpha": 90,
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"gamma": 90
} | 15 | Rb3Bi2 | hard_negative | false | null | 0 | 0.027855 | -0.304668 | true | [
"metallic"
] | null |
mp-1208424 | [
"Br",
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... | 80 | 2 | [
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[
0.4983614683151245,
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"alpha": 90,
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} | 15 | TeBr4 | general_inorganic | false | null | 2.5242 | 0 | -0.812674 | false | [
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] | null |
mp-1208439 | [
"F",
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] | 60 | 2 | [
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[
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]... | {
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} | 15 | TbF4 | hard_negative | false | null | 0 | 0.158951 | -3.443244 | true | [
"halide",
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] | null |
mp-1209625 | [
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] | 60 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 15 | PuF4 | hard_negative | false | null | 0 | 0 | -3.93622 | true | [
"halide",
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] | null |
mp-1209717 | [
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] | 28 | 2 | [
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[
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[
0.964... | {
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"alpha": 90,
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} | 15 | TiF6 | general_inorganic | false | null | 2.9814 | 0.253694 | -2.379296 | false | [
"halide"
] | null |
mp-1209757 | [
"F",
"Rh"
] | [
45,
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
[
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0
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[
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],
[
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[
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[
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],
[
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],
[
0.... | {
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"c": 13.145914077758789,
"alpha": 90,
"beta": 96.98509216308594,
"gamma": 90
} | 15 | RhF6 | general_inorganic | false | null | 0.7409 | 0.396696 | -0.98205 | false | [
"halide"
] | null |
mp-1210665 | [
"Ru",
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] | [
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71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
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71,
71,
71,
71,
71,
71,
71,
44,
44,
44,
44,
44,
44,
44,
44
] | 28 | 2 | [
[
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[
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[
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],
[
0.5924217104911804,
0.11418464034795761,
0.9138959050178528
... | {
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"c": 7.1518731117248535,
"alpha": 90,
"beta": 97.52532958984375,
"gamma": 90
} | 15 | Lu5Ru2 | hard_negative | false | null | 0 | 0 | -0.431324 | true | [
"metallic"
] | null |
mp-1211632 | [
"C",
"K"
] | [
19,
19,
19,
19,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
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0.25
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[
0.5,
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[
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[
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[
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0.44502800703048706
],
[
0.27467748522758484,
0.1... | {
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"c": 7.955135822296143,
"alpha": 90,
"beta": 107.12922668457031,
"gamma": 90
} | 15 | KC2 | hard_negative | false | null | 0.0707 | 1.319257 | 1.284585 | false | null | null |
mp-1212478 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
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1,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
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[
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[
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[
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0.9745489954948425,
0.48259800672531... | {
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"c": 4.349388599395752,
"alpha": 90,
"beta": 117.81167602539062,
"gamma": 90
} | 15 | H3O2 | general_inorganic | false | null | 3.8302 | 0.04232 | -1.109683 | false | [
"oxide"
] | null |
mp-1213323 | [
"Cl",
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66,
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17,
17,
17,
17,
... | 76 | 2 | [
[
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[
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[
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[
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0.7024549841880798,
0.18455499410629272
... | {
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"c": 6.804275989532471,
"alpha": 90,
"beta": 98.73995971679688,
"gamma": 90
} | 15 | Dy6Cl13 | hard_negative | false | null | 0 | 0.202181 | -2.103668 | true | [
"halide",
"metallic"
] | null |
mp-1213622 | [
"F",
"Fe"
] | [
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26,
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26,
9,
9,
9,
9,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 28 | 2 | [
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[
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[
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],
[
0.78... | {
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"c": 14.612409591674805,
"alpha": 90,
"beta": 91.4370346069336,
"gamma": 90
} | 15 | FeF6 | general_inorganic | false | null | 0.5263 | 0 | -1.597049 | false | [
"halide"
] | null |
mp-1214262 | [
"C",
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] | [
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6,
6,
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6,
6,
6,
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6,
6... | 176 | 2 | [
[
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[
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[
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],
[
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0.5212969779968262,
0.344958007335662... | {
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"c": 10.164704322814941,
"alpha": 90,
"beta": 105.80681610107422,
"gamma": 90
} | 15 | C5F6 | general_inorganic | false | null | 2.9654 | 0.216218 | -1.082077 | false | [
"halide"
] | null |
mp-1214755 | [
"B",
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46,
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46,
46,
46,
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46
] | 28 | 2 | [
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[
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[
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],
[
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0.0874... | {
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"c": 9.446924209594727,
"alpha": 90,
"beta": 99.97560119628906,
"gamma": 90
} | 15 | BPd6 | hard_negative | false | null | 0 | 0 | -0.195245 | true | [
"metallic"
] | null |
mp-1214861 | [
"H",
"Al"
] | [
13,
13,
13,
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1,
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1,
1,
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1,
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1,
1,
1,
1
] | 28 | 2 | [
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[
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[
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[
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],
[
0.481063... | {
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"c": 17.210779190063477,
"alpha": 90,
"beta": 90.61014556884766,
"gamma": 90
} | 15 | AlH6 | hard_negative | false | null | 0 | 1.008702 | 0.966626 | true | [
"metallic"
] | null |
mp-1217192 | [
"S",
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] | [
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22,
22,
22,
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22,
22,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 40 | 2 | [
[
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],
[
0.4548221826553345,
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[
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],
[
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0.9159621596336365,
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... | {
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"c": 11.79272747039795,
"alpha": 90,
"beta": 106.83123779296875,
"gamma": 90
} | 15 | Ti2S3 | hard_negative | false | null | 0 | 0.025767 | -1.680488 | true | [
"sulfide",
"metallic"
] | null |
mp-1217859 | [
"F",
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] | [
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... | 68 | 2 | [
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[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 15 | Tb2F15 | general_inorganic | false | null | 0.1029 | 0.065642 | -2.053296 | false | [
"halide"
] | null |
mp-1221467 | [
"O",
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] | [
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42,
42,
42,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
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8
] | 20 | 2 | [
[
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[
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0.25
],
[
0,
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[
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],
[
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],
[
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0.... | {
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"alpha": 90,
"beta": 132.4342041015625,
"gamma": 90
} | 15 | MoO4 | hard_negative | false | null | 0 | 0.506394 | -1.033319 | true | [
"oxide",
"metallic"
] | null |
mp-1225835 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12 | 2 | [
[
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0.5
],
[
0.75,
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0
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[
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[
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[
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[
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0
],
[
0,
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0.25
],
[
0,
0.01769... | {
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"c": 7.173768043518066,
"alpha": 90,
"beta": 92.25457763671875,
"gamma": 90
} | 15 | Cu2S | hard_negative | false | null | 0 | 0.056895 | -0.155179 | true | [
"sulfide",
"metallic"
] | null |
mp-1233 | [
"Cu",
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] | [
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 44 | 2 | [
[
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],
[
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[
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],
[
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... | {
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"c": 9.836970329284668,
"alpha": 90,
"beta": 98.76194763183594,
"gamma": 90
} | 15 | Cu6Sn5 | hard_negative | false | null | 0 | 0.023066 | 0.023066 | true | [
"metallic"
] | null |
mp-1238837 | [
"H",
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] | [
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1... | 96 | 2 | [
[
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],
[
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[
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],
[
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... | {
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"alpha": 90,
"beta": 90.51996612548828,
"gamma": 90
} | 15 | BH | hard_negative | false | null | 0 | 0.097138 | 0.007962 | true | [
"metallic"
] | null |
mp-1271821 | [
"O",
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] | [
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] | 56 | 2 | [
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[
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[
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],
[
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],
[
0.18463049829006195,
0.25... | {
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"alpha": 90,
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"gamma": 90
} | 15 | Fe3O4 | general_inorganic | false | null | 1.0229 | 0.021696 | -1.620946 | false | [
"oxide"
] | null |
mp-12787 | [
"O",
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] | 36 | 2 | [
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],
[
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],
[
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],
[
0.3334032893180847,
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... | {
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"alpha": 90,
"beta": 128.9839630126953,
"gamma": 90
} | 15 | SiO2 | general_inorganic | false | null | 5.6273 | 0.002772 | -3.270059 | false | [
"oxide",
"silicate"
] | null |
mp-1283030 | [
"O",
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] | [
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26,
26,
26,
8,
8,
8,
8
] | 8 | 2 | [
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0.5
],
[
0,
0.7102115154266357,
0.25
],
[
0.5,
0.7897884845733643,
0.75
],
[
0.5,
0.21021150052547455,
0.25
],
[
0,
0.28978... | {
"a": 5.485611915588379,
"b": 3.084498405456543,
"c": 5.466580390930176,
"alpha": 90,
"beta": 111.8834457397461,
"gamma": 90
} | 15 | FeO | general_inorganic | false | null | 1.7989 | 0.014062 | -1.467458 | false | [
"oxide"
] | null |
mp-1303934 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.09806650131940842,
0.7512655258178711,
0.5472319722175598
],
[
0.401933491230011,
0.7487344741821289,
0.4527679979801178
],
[
0.09806650131940842,
0.2487345039844513,
0.047231998294591904
],
[
0.401933491230011,
0.2512654960155487,
0.9527680277824402
... | {
"a": 9.074007987976074,
"b": 5.114665985107422,
"c": 5.917173385620117,
"alpha": 90,
"beta": 127.89183807373047,
"gamma": 90
} | 15 | Mn2O3 | hard_negative | false | null | 0 | 0.058604 | -1.955316 | true | [
"oxide",
"metallic"
] | null |
mp-1386198 | [
"F",
"W"
] | [
74,
74,
74,
74,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.9384357929229736,
0.25
],
[
0.5,
0.5615642070770264,
0.75
],
[
0.26250630617141724,
0.5867363810539246,
0.36885762214660645
],
[
... | {
"a": 8.441751480102539,
"b": 6.010538101196289,
"c": 7.873307228088379,
"alpha": 90,
"beta": 115.92218017578125,
"gamma": 90
} | 15 | WF5 | general_inorganic | false | null | 3.0418 | 0.01976 | -2.713184 | false | [
"halide"
] | null |
mp-13871 | [
"P",
"Pt"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 28 | 2 | [
[
0.15845786035060883,
0.5941717624664307,
0.7763391137123108
],
[
0.34154215455055237,
0.09417177736759186,
0.7236608862876892
],
[
0.34154215455055237,
0.9058282375335693,
0.2236609011888504
],
[
0.15845786035060883,
0.40582823753356934,
0.27633911371231... | {
"a": 10.87494945526123,
"b": 5.41225004196167,
"c": 7.468086242675781,
"alpha": 90,
"beta": 99.6395034790039,
"gamma": 90
} | 15 | P2Pt5 | hard_negative | false | null | 0 | 0 | -0.444803 | true | [
"metallic"
] | null |
mp-1388415 | [
"F",
"Cr"
] | [
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.9237359762191772,
0.75
],
[
0,
0.07626400142908096,
0.25
],
[
0.27668699622154236,
0.5214970111846924,
0.8878350257873535
],
[
0.... | {
"a": 8.772563934326172,
"b": 6.193148136138916,
"c": 7.47048807144165,
"alpha": 90,
"beta": 114.94414520263672,
"gamma": 90
} | 15 | CrF5 | general_inorganic | false | null | 0.7747 | 0.055156 | -2.254646 | false | [
"halide"
] | null |
mp-1401938 | [
"F",
"Sn"
] | [
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0.25,
0.25,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.75,
0
],
[
0.75,
0.25,
0.5
],
[
0.14229950308799744,
0.4821015000343323,
0.640330970287323
],
[
0.3626044988632202,
0.5004994869232178,
0.8808289766311646
],
[
0.3577... | {
"a": 11.63881778717041,
"b": 5.0448079109191895,
"c": 5.0457763671875,
"alpha": 90,
"beta": 112.76696014404297,
"gamma": 90
} | 15 | SnF4 | general_inorganic | false | null | 2.1529 | 0.135226 | -2.436254 | false | [
"halide"
] | null |
mp-1406655 | [
"F",
"Mo"
] | [
42,
42,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.9307085275650024,
0.25
],
[
0.5,
0.5692914724349976,
0.75
],
[
0.7326475381851196,
0.586485743522644,
0.12842093408107758
],
[
0.... | {
"a": 8.523809432983398,
"b": 5.950981140136719,
"c": 7.810700416564941,
"alpha": 90,
"beta": 115.93222045898438,
"gamma": 90
} | 15 | MoF5 | general_inorganic | false | null | 2.0761 | 0.059338 | -2.571823 | false | [
"halide"
] | null |
mp-1419 | [
"N",
"S"
] | [
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 44 | 2 | [
[
0.6341145038604736,
0.08170949667692184,
0.8226869702339172
],
[
0.36588549613952637,
0.08170949667692184,
0.6773130297660828
],
[
0.36588549613952637,
0.9182904958724976,
0.17731299996376038
],
[
0.6341145038604736,
0.9182904958724976,
0.322687000036239... | {
"a": 9.595673561096191,
"b": 12.002896308898926,
"c": 7.918074607849121,
"alpha": 90,
"beta": 105.39250946044922,
"gamma": 90
} | 15 | S5N6 | general_inorganic | false | null | 2.2957 | 0.450197 | 0.450197 | false | [
"sulfide"
] | null |
mp-1428 | [
"Ni",
"Ge"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.42700040340423584,
0.7552861571311951,
0.8542535305023193
],
[
0.5729995965957642,
0.7552861571311951,
0.6457464694976807
],
[
0.5729995965957642,
0.24471385776996613,
0.14574645459651947
],
[
0.42700040340423584,
0.24471385776996613,
0.354253560304641... | {
"a": 10.716964721679688,
"b": 6.673965930938721,
"c": 6.307239055633545,
"alpha": 90,
"beta": 120.90227508544922,
"gamma": 90
} | 15 | Ni5Ge3 | hard_negative | false | null | 0 | 0 | -0.273143 | true | [
"metallic"
] | null |
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