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-1023608 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22
] | 16 | 2 | [
[
0,
0,
0
],
[
0.002873999997973442,
0.5014370083808899,
0.5
],
[
0.00017699999443721026,
0.5000885128974915,
0
],
[
0.4985629916191101,
0.5014370083808899,
0.5
],
[
0.49991148710250854,
0.5000885128974915,
0
],
[
0.4985629916191101... | {
"a": 6.382724761962891,
"b": 6.382724761962891,
"c": 10.144193649291992,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Ti | hard_negative | false | null | 0 | 0.075599 | 0.075599 | true | [
"metallic"
] | null |
mp-1023610 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
29
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.4980875849723816,
0.9961751699447632,
0
],
[
0.5013559460639954,
0.0027118700090795755,
0.5
],
[
0.4980875849723816,
0.5019124150276184,
0
],
[
0.5013559460639954,
0.49864405393600464,
0.5
],
[
0.00382485007867217... | {
"a": 6.287541389465332,
"b": 6.287541389465332,
"c": 10.001800537109375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Cu | hard_negative | false | null | 0 | 0.051874 | 0.035472 | true | [
"metallic"
] | null |
mp-1023611 | [
"Mg",
"V"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
23
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.0010939999483525753,
0.5005469918251038,
0
],
[
0.00043200000072829425,
0.500216007232666,
0.5
],
[
0.49945300817489624,
0.5005469918251038,
0
],
[
0.499783992767334,
0.500216007232666,
0.5
],
[
0.4994530081748962... | {
"a": 6.362412452697754,
"b": 6.362412452697754,
"c": 10.158272743225098,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15V | hard_negative | false | null | 0 | 0.108783 | 0.108783 | true | [
"metallic"
] | null |
mp-1023616 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.49872666597366333,
0.9974533319473267,
0
],
[
0.5009171366691589,
0.0018342200201004744,
0.5
],
[
0.49872666597366333,
0.5012733340263367,
0
],
[
0.5009171366691589,
0.49908289313316345,
0.5
],
[
0.002546679927036... | {
"a": 6.305942058563232,
"b": 6.305942058563232,
"c": 10.09716796875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Zn | hard_negative | false | null | 0 | 0.045932 | 0.03265 | true | [
"metallic"
] | null |
mp-1023619 | [
"Mg",
"Zr"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
40
] | 16 | 2 | [
[
0,
0,
0
],
[
0.007317550014704466,
0.5036587715148926,
0.5
],
[
0.9996435642242432,
0.4998217821121216,
0
],
[
0.4963412284851074,
0.5036587715148926,
0.5
],
[
0.5001782178878784,
0.4998217821121216,
0
],
[
0.4963412284851074,
... | {
"a": 6.386221885681152,
"b": 6.386221885681152,
"c": 10.166603088378906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Zr | hard_negative | false | null | 0 | 0.046276 | 0.046276 | true | [
"metallic"
] | null |
mp-1023622 | [
"Mg",
"Ni"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28
] | 16 | 2 | [
[
0,
0,
0
],
[
0.9953439831733704,
0.4976719915866852,
0.5
],
[
0.0032140000257641077,
0.5016070008277893,
0
],
[
0.5023279786109924,
0.4976719915866852,
0.5
],
[
0.4983929991722107,
0.5016070008277893,
0
],
[
0.5023279786109924,
... | {
"a": 6.3133087158203125,
"b": 6.3133087158203125,
"c": 10.054228782653809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Ni | hard_negative | false | null | 0 | 0.076083 | 0.047389 | true | [
"metallic"
] | null |
mp-1023624 | [
"Mg",
"Co"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
27
] | 16 | 2 | [
[
0,
0,
0
],
[
0.9954509735107422,
0.4977254867553711,
0.5
],
[
0.00406600022688508,
0.502032995223999,
0
],
[
0.5022745132446289,
0.4977254867553711,
0.5
],
[
0.497967004776001,
0.502032995223999,
0
],
[
0.5022745132446289,
0.0... | {
"a": 6.295016288757324,
"b": 6.295016288757324,
"c": 9.970830917358398,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Co | hard_negative | false | null | 0 | 0.065632 | 0.065632 | true | [
"metallic"
] | null |
mp-1023632 | [
"Mg",
"Fe"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
26
] | 16 | 2 | [
[
0,
0,
0
],
[
0.9948520064353943,
0.49742600321769714,
0.5
],
[
0.0035439999774098396,
0.5017719864845276,
0
],
[
0.5025740265846252,
0.49742600321769714,
0.5
],
[
0.4982280135154724,
0.5017719864845276,
0
],
[
0.5025740265846252,
... | {
"a": 6.3048601150512695,
"b": 6.3048601150512695,
"c": 9.939620018005371,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg15Fe | hard_negative | false | null | 0 | 0.107781 | 0.107781 | true | [
"metallic"
] | null |
mp-1023633 | [
"Mg",
"Ce"
] | [
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6803750395774841,
0.8401874899864197,
0
],
[
0.6616026163101196,
0.8308013081550598,
0.5
],
[
0.15981248021125793,
0.31962496042251587,
0
... | {
"a": 6.530569553375244,
"b": 6.530569553375244,
"c": 10.25227165222168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeMg15 | hard_negative | false | null | 0 | 0.074557 | 0.04576 | true | [
"metallic"
] | null |
mp-1023924 | [
"S",
"Mo"
] | [
42,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.08949297666549683
],
[
0.3333333432674408,
0.6666666865348816,
0.9105070233345032
]
] | {
"a": 3.184126138687134,
"b": 3.184126138687134,
"c": 17.3346004486084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MoS2 | general_inorganic | false | null | 1.6606 | 0.01444 | -0.951703 | false | [
"sulfide"
] | null |
mp-1023934 | [
"Se",
"Mo"
] | [
42,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.0940123125910759
],
[
0.3333333432674408,
0.6666666865348816,
0.9059876799583435
]
] | {
"a": 3.3203649520874023,
"b": 3.3203649520874023,
"c": 17.59125328063965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MoSe2 | general_inorganic | false | null | 1.4311 | 0.016104 | -0.733833 | false | null | null |
mp-1023935 | [
"Mo",
"Te"
] | [
52,
52,
42
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8978554606437683
],
[
0.3333333432674408,
0.6666666865348816,
0.10214454680681229
],
[
0,
0,
0
]
] | {
"a": 3.5602328777313232,
"b": 3.5602328777313232,
"c": 17.524057388305664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Te2Mo | general_inorganic | false | null | 1.07 | 0.021611 | -0.285761 | false | null | null |
mp-1023936 | [
"Se",
"W"
] | [
74,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.09978652000427246
],
[
0.3333333432674408,
0.6666666865348816,
0.9002134799957275
]
] | {
"a": 3.3179376125335693,
"b": 3.3179376125335693,
"c": 16.65814208984375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | WSe2 | general_inorganic | false | null | 1.5378 | 0.01575 | -0.587869 | false | null | null |
mp-1023937 | [
"S",
"W"
] | [
74,
16,
16
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9079995155334473
],
[
0.6666666865348816,
0.3333333432674408,
0.09200050681829453
]
] | {
"a": 3.183516263961792,
"b": 3.183516263961792,
"c": 16.950578689575195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | WS2 | general_inorganic | false | null | 1.8091 | 0.014158 | -0.869422 | false | [
"sulfide"
] | null |
mp-1025571 | [
"S",
"W"
] | [
74,
74,
74,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.2737526595592499
],
[
0,
0,
0.7262473702430725
],
[
0.3333333432674408,
0.6666666865348816,
0.2191006988286972
],
[
0.3333333432674408,
0.6666666865348816,
0.6702560186386108
],
... | {
"a": 3.1829540729522705,
"b": 3.1829540729522705,
"c": 28.532217025756836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | WS2 | general_inorganic | false | null | 1.6345 | 0.005167 | -0.878413 | false | [
"sulfide"
] | null |
mp-1025573 | [
"Te",
"W"
] | [
52,
52,
52,
52,
52,
52,
74,
74,
74
] | 9 | 2 | [
[
0,
0,
0.056240420788526535
],
[
0.3333333432674408,
0.6666666865348816,
0.7127019762992859
],
[
0.3333333432674408,
0.6666666865348816,
0.1748962700366974
],
[
0.3333333432674408,
0.6666666865348816,
0.825103759765625
],
[
0.3333333432674408,
... | {
"a": 3.561896562576294,
"b": 3.561896562576294,
"c": 31.948511123657227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Te2W | general_inorganic | false | null | 0.6644 | 0.040602 | -0.07595 | false | null | null |
mp-1025799 | [
"Se",
"Mo"
] | [
42,
42,
42,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7688735723495483
],
[
0.3333333432674408,
0.6666666865348816,
0.23112639784812927
],
[
0.3333333432674408,
0.6666666865348816,
0.05630531907081604
],
[
0.666... | {
"a": 3.321350336074829,
"b": 3.321350336074829,
"c": 29.387584686279297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MoSe2 | general_inorganic | false | null | 1.1603 | 0.005314 | -0.744623 | false | null | null |
mp-1025874 | [
"S",
"Mo"
] | [
42,
42,
42,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.771835207939148
],
[
0.3333333432674408,
0.6666666865348816,
0.22816477715969086
],
[
0.3333333432674408,
0.6666666865348816,
0.05466587841510773
],
[
0.6666... | {
"a": 3.1840155124664307,
"b": 3.1840155124664307,
"c": 28.387319564819336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MoS2 | general_inorganic | false | null | 1.5093 | 0.004413 | -0.961729 | false | [
"sulfide"
] | null |
mp-1038715 | [
"Mg",
"Ce"
] | [
58,
12
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.0709192752838135,
"b": 3.0709192752838135,
"c": 6.026174545288086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeMg | hard_negative | false | null | 0 | 0.041189 | 0.004797 | true | [
"metallic"
] | null |
mp-1038724 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.816648006439209
],
[
0,
0,
0.5
],
[
0,
0,
0.18335199356079102
],
[
0.6666666865348816,
0.3333333432674408,
0.6602799892425537
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 3.7860803604125977,
"b": 3.7860803604125977,
"c": 17.502309799194336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ca2Mg | hard_negative | false | null | 0 | 0.111108 | 0.052358 | true | [
"metallic"
] | null |
mp-1038829 | [
"Mg",
"Cd"
] | [
12,
48
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.1683433055877686,
"b": 3.1683433055877686,
"c": 4.932693004608154,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgCd | hard_negative | false | null | 0 | 0.055305 | -0.039327 | true | [
"metallic"
] | null |
mp-1038869 | [
"Mg",
"Cd"
] | [
12,
48,
48,
48
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7477864623069763
],
[
0.6666666865348816,
0.3333333432674408,
0.2522135376930237
]
] | {
"a": 3.13457989692688,
"b": 3.13457989692688,
"c": 10.038409233093262,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgCd3 | hard_negative | false | null | 0 | 0.055033 | 0.007717 | true | [
"metallic"
] | null |
mp-1038873 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.33373698592185974
],
[
0,
0,
0
],
[
0,
0,
0.6662629842758179
],
[
0.6666666865348816,
0.3333333432674408,
0.16683299839496613
],
[
0.6666666865348816,
0.3333333432674408... | {
"a": 3.1369783878326416,
"b": 3.1369783878326416,
"c": 18.061565399169922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ce2Mg | hard_negative | false | null | 0 | 0.077532 | 0.053271 | true | [
"metallic"
] | null |
mp-1038876 | [
"Mg",
"Ce"
] | [
58,
58,
58,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7493289709091187
],
[
0,
0,
0.25067099928855896
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.1947641372680664,
"b": 3.1947641372680664,
"c": 11.752828598022461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ce3Mg | hard_negative | false | null | 0 | 0.085702 | 0.067506 | true | [
"metallic"
] | null |
mp-1038878 | [
"Mg",
"Ce"
] | [
58,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7649286985397339
],
[
0.6666666865348816,
0.3333333432674408,
0.23507128655910492
]
] | {
"a": 3.11979079246521,
"b": 3.11979079246521,
"c": 11.134344100952148,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeMg3 | hard_negative | false | null | 0 | 0.039219 | -0.01537 | true | [
"metallic"
] | null |
mp-1038915 | [
"Ca",
"Zn"
] | [
20,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.918170213699341,
"b": 3.918170213699341,
"c": 4.330627918243408,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaZn | hard_negative | false | null | 0 | 0.196166 | -0.051328 | true | [
"metallic"
] | null |
mp-1038961 | [
"Mg",
"Ca"
] | [
20,
12
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.668118476867676,
"b": 3.668118476867676,
"c": 5.622297763824463,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaMg | hard_negative | false | null | 0 | 0.135872 | 0.047748 | true | [
"metallic"
] | null |
mp-1038976 | [
"Mg",
"Ce"
] | [
58,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8184249997138977
],
[
0.3333333432674408,
0.6666666865348816,
0.6598208546638489
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
... | {
"a": 3.1519899368286133,
"b": 3.1519899368286133,
"c": 16.17889976501465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeMg5 | hard_negative | false | null | 0 | 0.032972 | -0.012398 | true | [
"metallic"
] | null |
mp-1039011 | [
"Mg",
"Cd"
] | [
12,
48,
48,
48,
48,
48
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8353336453437805
],
[
0,
0,
0.6676422357559204
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.332357794046402
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 3.1235194206237793,
"b": 3.1235194206237793,
"c": 15.182618141174316,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgCd5 | hard_negative | false | null | 0 | 0.078059 | 0.046515 | true | [
"metallic"
] | null |
mp-1039019 | [
"Mg",
"Al"
] | [
12,
13
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.9938361644744873,
"b": 2.9938361644744873,
"c": 4.85148286819458,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgAl | hard_negative | false | null | 0 | 0.063788 | 0.053583 | true | [
"metallic"
] | null |
mp-1039026 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8308759927749634
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.16912400722503662
],
[
0,
0,
0.66566401720047
],
[
0,
0,
... | {
"a": 3.1498258113861084,
"b": 3.1498258113861084,
"c": 15.69361400604248,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg2Cd | hard_negative | false | null | 0 | 0.088256 | 0.0228 | true | [
"metallic"
] | null |
mp-1039028 | [
"Mg",
"Ca"
] | [
20,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8240619897842407
],
[
0,
0,
0.6627579927444458
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.3372420072555542
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 3.300431966781616,
"b": 3.300431966781616,
"c": 16.459997177124023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaMg5 | hard_negative | false | null | 0 | 0.150959 | 0.09221 | true | [
"metallic"
] | null |
mp-1039055 | [
"Mg",
"Cd"
] | [
12,
12,
12,
48
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7426612377166748
],
[
0.6666666865348816,
0.3333333432674408,
0.2573387622833252
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.1820857524871826,
"b": 3.1820857524871826,
"c": 10.027860641479492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg3Cd | hard_negative | false | null | 0 | 0.048694 | -0.002174 | true | [
"metallic"
] | null |
mp-1039074 | [
"Mg",
"Bi"
] | [
12,
83
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.7655508518218994,
"b": 3.7655508518218994,
"c": 4.580231189727783,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgBi | hard_negative | false | null | 0 | 0.156763 | 0.007874 | true | [
"metallic"
] | null |
mp-1039117 | [
"Mg",
"Ca"
] | [
20,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7645480036735535
],
[
0.6666666865348816,
0.3333333432674408,
0.23545199632644653
]
] | {
"a": 3.409074306488037,
"b": 3.409074306488037,
"c": 10.880675315856934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaMg3 | hard_negative | false | null | 0 | 0.161983 | 0.073859 | true | [
"metallic"
] | null |
mp-1039142 | [
"Mg",
"Ca"
] | [
20,
20,
20,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.27047300338745117
],
[
0,
0,
0.7295269966125488
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.8157424926757812,
"b": 3.8157424926757812,
"c": 11.979621887207031,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ca3Mg | hard_negative | false | null | 0 | 0.079995 | 0.035933 | true | [
"metallic"
] | null |
mp-1039175 | [
"Mg",
"Cd"
] | [
12,
12,
48,
48,
48,
48
] | 6 | 2 | [
[
0,
0,
0.166253000497818
],
[
0,
0,
0.8337470293045044
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.33083298802375793
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 3.120772123336792,
"b": 3.120772123336792,
"c": 15.95918083190918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgCd2 | hard_negative | false | null | 0 | 0.091464 | 0.028376 | true | [
"metallic"
] | null |
mp-1039233 | [
"Mg",
"Ca"
] | [
20,
20,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.3273929953575134
],
[
0,
0,
0.6726070046424866
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.1550000011920929
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 3.4832873344421387,
"b": 3.4832873344421387,
"c": 16.686065673828125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaMg2 | hard_negative | false | null | 0 | 0.1988 | 0.081301 | true | [
"metallic"
] | null |
mp-1039355 | [
"Mg",
"Ce"
] | [
58,
58,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.17491458356380463
],
[
0,
0,
0.8250854015350342
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.34712570905685425
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408... | {
"a": 3.101780652999878,
"b": 3.101780652999878,
"c": 17.116283416748047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeMg2 | hard_negative | false | null | 0 | 0.041905 | -0.006618 | true | [
"metallic"
] | null |
mp-1039385 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8533704280853271
],
[
0,
0,
0.6760535836219788
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.32394644618034363
],
[
0.6666666865348816,
0.3333333432674408,
0.14662958681583405
],... | {
"a": 3.88462233543396,
"b": 3.88462233543396,
"c": 18.4254093170166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ca5Mg | hard_negative | false | null | 0 | 0.070039 | 0.040664 | true | [
"metallic"
] | null |
mp-1039434 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
48
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8349519968032837
],
[
0,
0,
0.6673210263252258
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.33267900347709656
],
[
0.6666666865348816,
0.3333333432674408,
0.1650480031967163
],
... | {
"a": 3.148998737335205,
"b": 3.148998737335205,
"c": 15.912805557250977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg5Cd | hard_negative | false | null | 0 | 0.071886 | 0.037974 | true | [
"metallic"
] | null |
mp-1039435 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
12
] | 6 | 2 | [
[
0,
0,
0.832859992980957
],
[
0.6666666865348816,
0.3333333432674408,
0.6648179888725281
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3351820111274719
],
[
0,
0,
0.16714000701904297
],
[
0.6666666865348816,
0.3... | {
"a": 3.2008554935455322,
"b": 3.2008554935455322,
"c": 17.657272338867188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ce5Mg | hard_negative | false | null | 0 | 0.082773 | 0.070642 | true | [
"metallic"
] | null |
mp-1039443 | [
"Mg",
"Cd"
] | [
12,
12,
12,
48,
48,
48
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.6678869724273682
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.33211299777030945
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8319770097732544
],
[
0,
0,... | {
"a": 3.123863458633423,
"b": 3.123863458633423,
"c": 16.093345642089844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgCd | hard_negative | false | null | 0 | 0.13644 | 0.041808 | true | [
"metallic"
] | null |
mp-1039536 | [
"Mg",
"Ca"
] | [
20,
20,
20,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8057739734649658
],
[
0.6666666865348816,
0.3333333432674408,
0.1942259967327118
],
[
0,
0,
0.6423770189285278
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
... | {
"a": 3.68739914894104,
"b": 3.68739914894104,
"c": 16.781713485717773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaMg | hard_negative | false | null | 0 | 0.173423 | 0.0853 | true | [
"metallic"
] | null |
mp-1039574 | [
"Mg",
"Ce"
] | [
58,
58,
58,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.820992112159729
],
[
0.6666666865348816,
0.3333333432674408,
0.1790079027414322
],
[
0.3333333432674408,
0.6666666865348816,
0.6510645747184753
],
[
0.666666... | {
"a": 3.1159024238586426,
"b": 3.1159024238586426,
"c": 17.3172607421875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeMg | hard_negative | false | null | 0 | 0.075725 | 0.039333 | true | [
"metallic"
] | null |
mp-10628 | [
"S",
"Ta"
] | [
73,
16
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.2808899879455566,
"b": 3.2808899879455566,
"c": 3.332706928253174,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TaS | hard_negative | false | null | 0 | 0.221105 | -0.918302 | true | [
"sulfide",
"metallic"
] | null |
mp-1063003 | [
"N",
"Os"
] | [
76,
7,
7
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8267790079116821
],
[
0.6666666865348816,
0.3333333432674408,
0.17322100698947906
]
] | {
"a": 3.005830764770508,
"b": 3.005830764770508,
"c": 3.7758800983428955,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | OsN2 | hard_negative | false | null | 0 | 0.70126 | 0.70126 | true | [
"metallic"
] | null |
mp-1079260 | [
"Se",
"In"
] | [
49,
49,
49,
49,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0.577393651008606
],
[
0,
0,
0.42260631918907166
],
[
0.3333333432674408,
0.6666666865348816,
0.9226095080375671
],
[
0.3333333432674408,
0.6666666865348816,
0.07739049196243286
],
[
0.6666666865348816,
0.3333333432674408,
0.8530000... | {
"a": 4.047329425811768,
"b": 4.047329425811768,
"c": 18.052064895629883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | InSe | general_inorganic | false | null | 0.6561 | 0.001797 | -0.67493 | false | null | null |
mp-1080279 | [
"Se",
"Ce"
] | [
58,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.13016800582408905
],
[
0.3333333432674408,
0.6666666865348816,
0.8698319792747498
]
] | {
"a": 4.079188346862793,
"b": 4.079188346862793,
"c": 12.91402816772461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeSe2 | general_inorganic | false | null | 0.4972 | 0.28576 | -1.653368 | false | null | null |
mp-1080325 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.7500079870223999
],
[
0.3333333432674408,
0.6666666865348816,
0.2499919980764389
],
[
0.3333333432674408,
... | {
"a": 4.097793102264404,
"b": 4.097793102264404,
"c": 26.813806533813477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CeSe2 | general_inorganic | false | null | 0.1847 | 0.278267 | -1.660861 | false | null | null |
mp-1094197 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
50,
50
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.833948016166687
],
[
0,
0,
0.5
],
[
0,
0,
0.16605199873447418
],
[
0.6666666865348816,
0.3333333432674408,
0.6667100191116333
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 3.30850887298584,
"b": 3.30850887298584,
"c": 15.2604341506958,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg2Sn | hard_negative | false | null | 0 | 0.163973 | -0.003126 | true | [
"metallic"
] | null |
mp-1094227 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
50
] | 6 | 2 | [
[
0,
0,
0.16413000226020813
],
[
0.6666666865348816,
0.3333333432674408,
0.33390799164772034
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.6660919785499573
],
[
0,
0,
0.8358700275421143
],
[
0.6666666865348816,
0... | {
"a": 3.2486276626586914,
"b": 3.2486276626586914,
"c": 15.488560676574707,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg5Sn | hard_negative | false | null | 0 | 0.111406 | 0.027856 | true | [
"metallic"
] | null |
mp-1094245 | [
"Mg",
"Sn"
] | [
12,
50,
50,
50,
50,
50
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8438850045204163
],
[
0,
0,
0.6696910262107849
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.3303090035915375
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 3.3201704025268555,
"b": 3.3201704025268555,
"c": 16.889083862304688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgSn5 | hard_negative | false | null | 0 | 0.094517 | 0.052742 | true | [
"metallic"
] | null |
mp-1094265 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
22
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.837116003036499
],
[
0,
0,
0.6670420169830322
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0.33295801281929016
],
[
0.6666666865348816,
0.3333333432674408,
0.16288399696350098
],
... | {
"a": 3.096085786819458,
"b": 3.096085786819458,
"c": 15.434915542602539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg5Ti | hard_negative | false | null | 0 | 0.10996 | 0.10996 | true | [
"metallic"
] | null |
mp-1094268 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
50,
50,
50,
50
] | 8 | 2 | [
[
0.9990659952163696,
0.4995329976081848,
0
],
[
0.5004670023918152,
0.4995329976081848,
0
],
[
0.5004670023918152,
0.0009340000106021762,
0
],
[
0.3333333432674408,
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0.5
],
[
0,
0,
0
],
[
0.3377070128917694,
... | {
"a": 6.408753395080566,
"b": 6.408753395080566,
"c": 5.24568510055542,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZrSn | hard_negative | false | null | 0 | 0.36041 | -0.241734 | true | [
"metallic"
] | null |
mp-1094286 | [
"Mg",
"Sr"
] | [
38,
38,
38,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7230690121650696
],
[
0,
0,
0.5
],
[
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[
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0
],
[
0,
0,
0.8884419798851013
],
[
0,
0,
... | {
"a": 4.252932548522949,
"b": 4.252932548522949,
"c": 15.813813209533691,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrMg | hard_negative | false | null | 0 | 0.203603 | 0.135982 | true | [
"metallic"
] | null |
mp-1094303 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.8000800013542175
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[
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],
[
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],
[
0,
0,
0.6495100259780884
],
[
0,
0,... | {
"a": 4.257286071777344,
"b": 4.257286071777344,
"c": 17.375829696655273,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Sr2Mg | hard_negative | false | null | 0 | 0.139891 | 0.09481 | true | [
"metallic"
] | null |
mp-1094314 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8656039834022522
],
[
0,
0,
0.6815450191497803
],
[
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],
[
0,
0,
0.3184550106525421
],
[
0.3333333432674408,
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],
... | {
"a": 4.276158332824707,
"b": 4.276158332824707,
"c": 19.12615394592285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Sr5Mg | hard_negative | false | null | 0 | 0.087644 | 0.065104 | true | [
"metallic"
] | null |
mp-1094321 | [
"Mg",
"Sr"
] | [
38,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8071879744529724
],
[
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],
[
0,
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],
[
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],
[
0,
0,... | {
"a": 3.521982192993164,
"b": 3.521982192993164,
"c": 15.377185821533203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrMg5 | hard_negative | false | null | 0 | 0.212814 | 0.154818 | true | [
"metallic"
] | null |
mp-1094322 | [
"Mg",
"Ti"
] | [
12,
22,
22,
22,
22,
22
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.8205980062484741
],
[
0,
0,
0.663748025894165
],
[
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],
[
0,
0,
0.33625200390815735
],
[
0.3333333432674408,
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... | {
"a": 2.9587457180023193,
"b": 2.9587457180023193,
"c": 14.323394775390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgTi5 | hard_negative | false | null | 0 | 0.066652 | 0.066652 | true | [
"metallic"
] | null |
mp-1094323 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.18208099901676178
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
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],
[
0,
0,
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],
[
0,
0,
0
],
[
0,
0,... | {
"a": 4.052114486694336,
"b": 4.052114486694336,
"c": 14.957651138305664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrMg2 | hard_negative | false | null | 0 | 0.271705 | 0.181543 | true | [
"metallic"
] | null |
mp-1094341 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22
] | 8 | 2 | [
[
0.012415999546647072,
0.5062080025672913,
0
],
[
0.49379199743270874,
0.5062080025672913,
0
],
[
0.49379199743270874,
0.9875839948654175,
0
],
[
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0.5
],
[
0,
0,
0
],
[
0.7026159763336182,
... | {
"a": 6.138230800628662,
"b": 6.138230800628662,
"c": 4.836781024932861,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgTi | hard_negative | false | null | 0 | 0.203165 | 0.203165 | true | [
"metallic"
] | null |
mp-1094423 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
12,
12
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3288930058479309
],
[
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0
],
[
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],
[
0,
0,
0.1647229939699173
],
[
0,
0,
... | {
"a": 3.55049991607666,
"b": 3.55049991607666,
"c": 16.711759567260742,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Y2Mg | hard_negative | false | null | 0 | 0.147378 | 0.097793 | true | [
"metallic"
] | null |
mp-1094426 | [
"Mg",
"Zn"
] | [
12,
12,
30,
30,
30,
30
] | 6 | 2 | [
[
0,
0,
0.6711900234222412
],
[
0,
0,
0.3288100063800812
],
[
0,
0,
0
],
[
0.6666666865348816,
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],
[
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0.5
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 2.9478743076324463,
"b": 2.9478743076324463,
"c": 13.851020812988281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgZn2 | hard_negative | false | null | 0 | 0.155298 | 0.024668 | true | [
"metallic"
] | null |
mp-1094428 | [
"Mg",
"Zn"
] | [
12,
30,
30,
30,
30,
30
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8249520063400269
],
[
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],
[
0,
0,
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],
[
0.6666666865348816,
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],
[
0,
0,
... | {
"a": 2.7972655296325684,
"b": 2.7972655296325684,
"c": 14.372676849365234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgZn5 | hard_negative | false | null | 0 | 0.106836 | 0.039517 | true | [
"metallic"
] | null |
mp-1094438 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
30,
30
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.31679201126098633
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
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],
[
0,
0,
0.15861600637435913
],
[
0,
0... | {
"a": 3.0926122665405273,
"b": 3.0926122665405273,
"c": 14.582468032836914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg2Zn | hard_negative | false | null | 0 | 0.090166 | 0.01933 | true | [
"metallic"
] | null |
mp-1094441 | [
"Mg",
"Y"
] | [
39,
39,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.16914699971675873
],
[
0.6666666865348816,
0.3333333432674408,
0.8308529853820801
],
[
0.6666666865348816,
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0.5
],
[
0,
0,
0.3406040072441101
],
[
0,
0,
0
],
[
0,
0,... | {
"a": 3.321739912033081,
"b": 3.321739912033081,
"c": 16.689401626586914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YMg2 | hard_negative | false | null | 0 | 0.142856 | 0.079732 | true | [
"metallic"
] | null |
mp-1094450 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
30
] | 6 | 2 | [
[
0,
0,
0.8502939939498901
],
[
0.6666666865348816,
0.3333333432674408,
0.6734179854393005
],
[
0,
0,
0.5
],
[
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0.32658201456069946
],
[
0,
0,
0.14970600605010986
],
[
0.6666666865348816,
0... | {
"a": 3.1109018325805664,
"b": 3.1109018325805664,
"c": 15.360452651977539,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg5Zn | hard_negative | false | null | 0 | 0.08414 | 0.048722 | true | [
"metallic"
] | null |
mp-1094487 | [
"Mg",
"Y"
] | [
39,
39,
39,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8211079835891724
],
[
0,
0,
0.17889200150966644
],
[
0.6666666865348816,
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0.6542890071868896
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,... | {
"a": 3.4500904083251953,
"b": 3.4500904083251953,
"c": 16.650022506713867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YMg | hard_negative | false | null | 0 | 0.140076 | 0.065699 | true | [
"metallic"
] | null |
mp-1094507 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
51,
51
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3357889950275421
],
[
0.6666666865348816,
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0
],
[
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0.3333333432674408,
0.6642109751701355
],
[
0,
0,
0.16649100184440613
],
[
0,
0,... | {
"a": 3.3132364749908447,
"b": 3.3132364749908447,
"c": 15.560948371887207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg2Sb | hard_negative | false | null | 0 | 0.308784 | -0.047992 | true | [
"metallic"
] | null |
mp-1094580 | [
"Li",
"Mg"
] | [
3,
3,
3,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.6659976243972778
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.3340023458003998
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.6666666865348816,
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... | {
"a": 3.135932445526123,
"b": 3.135932445526123,
"c": 15.19830322265625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiMg | hard_negative | true | 3 | 0 | 0.044469 | -0.007744 | true | [
"li",
"metallic"
] | null |
mp-1094581 | [
"Li",
"Mg"
] | [
3,
3,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.6667871475219727
],
[
0.6666666865348816,
0.3333333432674408,
0.33321285247802734
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.829067587852478
],
[
0,
0,
0.5
],
[
0,
0,
... | {
"a": 3.1224751472473145,
"b": 3.1224751472473145,
"c": 15.235435485839844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiMg2 | hard_negative | true | 2 | 0 | 0.038651 | -0.017099 | true | [
"li",
"metallic"
] | null |
mp-1094588 | [
"Li",
"Mg"
] | [
3,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8363369703292847
],
[
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
... | {
"a": 3.1728734970092773,
"b": 3.1728734970092773,
"c": 15.11872673034668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiMg5 | hard_negative | true | 1 | 0 | 0.017 | -0.010875 | true | [
"li",
"metallic"
] | null |
mp-1094590 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.1697627454996109
],
[
0,
0,
0.33336716890335083
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.6666328310966492
],
[
0.6666666865348816,
0.3333333432674408,
0.8302372694015503
],
... | {
"a": 3.0621860027313232,
"b": 3.0621860027313232,
"c": 15.322830200195312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Li5Mg | hard_negative | true | 5 | 0 | 0.011561 | -0.005843 | true | [
"li",
"metallic"
] | null |
mp-1094610 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
31,
31
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.17757299542427063
],
[
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0.5
],
[
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],
[
0,
0,
0.33746999502182007
],
[
0,
0,... | {
"a": 3.1178336143493652,
"b": 3.1178336143493652,
"c": 14.828890800476074,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg2Ga | hard_negative | false | null | 0 | 0.082096 | -0.034564 | true | [
"metallic"
] | null |
mp-1094611 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31,
31,
31
] | 6 | 2 | [
[
0,
0,
0.1665000021457672
],
[
0,
0,
0.8335000276565552
],
[
0,
0,
0.5
],
[
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],
[
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0
],
[
0.6666666865348816,
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... | {
"a": 3.0630903244018555,
"b": 3.0630903244018555,
"c": 14.755410194396973,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgGa2 | hard_negative | false | null | 0 | 0.104921 | -0.014654 | true | [
"metallic"
] | null |
mp-1094618 | [
"Mg",
"Ga"
] | [
12,
31,
31,
31,
31,
31
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
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],
[
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],
[
0,
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],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 3.063039541244507,
"b": 3.063039541244507,
"c": 14.136221885681152,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgGa5 | hard_negative | false | null | 0 | 0.082441 | 0.014964 | true | [
"metallic"
] | null |
mp-1094627 | [
"Mg",
"Ga"
] | [
12,
12,
12,
31,
31,
31
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.6736040115356445
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.32639598846435547
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8324499726295471
],
[
0,
0,... | {
"a": 3.0719149112701416,
"b": 3.0719149112701416,
"c": 15.320363998413086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgGa | hard_negative | false | null | 0 | 0.133318 | 0.000095 | true | [
"metallic"
] | null |
mp-1094631 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
31
] | 6 | 2 | [
[
0,
0,
0.8411920070648193
],
[
0.6666666865348816,
0.3333333432674408,
0.6684820055961609
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3315179944038391
],
[
0,
0,
0.15880799293518066
],
[
0.6666666865348816,
0.... | {
"a": 3.12443470954895,
"b": 3.12443470954895,
"c": 15.622017860412598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg5Ga | hard_negative | false | null | 0 | 0.079618 | 0.01709 | true | [
"metallic"
] | null |
mp-1094665 | [
"Li",
"Mg"
] | [
3,
12,
12,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7425650954246521
],
[
0,
0,
0.2574349045753479
]
] | {
"a": 3.1461734771728516,
"b": 3.1461734771728516,
"c": 10.121600151062012,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiMg3 | hard_negative | true | 1 | 0 | 0.021343 | -0.02047 | true | [
"li",
"metallic"
] | null |
mp-1094688 | [
"Mg",
"Sr"
] | [
38,
38,
38,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.2847299873828888
],
[
0,
0,
0.7152699828147888
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.2078351974487305,
"b": 4.2078351974487305,
"c": 12.373348236083984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Sr3Mg | hard_negative | false | null | 0 | 0.107252 | 0.073441 | true | [
"metallic"
] | null |
mp-1094709 | [
"Mg",
"Sb"
] | [
12,
12,
12,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7550789713859558
],
[
0.6666666865348816,
0.3333333432674408,
0.2449209988117218
],
[
0,
0,
0.5
]
] | {
"a": 3.3370697498321533,
"b": 3.3370697498321533,
"c": 10.073741912841797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg3Sb | hard_negative | false | null | 0 | 0.256809 | -0.010773 | true | [
"metallic"
] | null |
mp-1094725 | [
"Mg",
"Sn"
] | [
12,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7329089045524597
],
[
0.6666666865348816,
0.3333333432674408,
0.26709112524986267
]
] | {
"a": 3.402531623840332,
"b": 3.402531623840332,
"c": 10.251973152160645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgSn3 | hard_negative | false | null | 0 | 0.069795 | 0.007133 | true | [
"metallic"
] | null |
mp-1094746 | [
"Mg",
"Sr"
] | [
38,
12,
12,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.22818000614643097
],
[
0,
0,
0.7718200087547302
]
] | {
"a": 3.5686817169189453,
"b": 3.5686817169189453,
"c": 10.94239330291748,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrMg3 | hard_negative | false | null | 0 | 0.238364 | 0.161431 | true | [
"metallic"
] | null |
mp-1094750 | [
"Mg",
"Y"
] | [
39,
12,
12,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2421180009841919
],
[
0.3333333432674408,
0.6666666865348816,
0.7578819990158081
]
] | {
"a": 3.307985305786133,
"b": 3.307985305786133,
"c": 10.93228530883789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YMg3 | hard_negative | false | null | 0 | 0.129449 | 0.071953 | true | [
"metallic"
] | null |
mp-1094774 | [
"Mg",
"Sr"
] | [
38,
12
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.0516743659973145,
"b": 4.0516743659973145,
"c": 5.589379787445068,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrMg | hard_negative | false | null | 0 | 0.2009 | 0.13328 | true | [
"metallic"
] | null |
mp-1094777 | [
"Mg",
"Y"
] | [
39,
39,
39,
12
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24894900619983673
],
[
0.3333333432674408,
0.6666666865348816,
0.7510510087013245
],
[
0,
0,
0
]
] | {
"a": 3.536430597305298,
"b": 3.536430597305298,
"c": 11.47127914428711,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Y3Mg | hard_negative | false | null | 0 | 0.122692 | 0.085503 | true | [
"metallic"
] | null |
mp-1094782 | [
"Mg",
"Zn"
] | [
12,
30
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.0637080669403076,
"b": 3.0637080669403076,
"c": 4.545164108276367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgZn | hard_negative | false | null | 0 | 0.108471 | 0.002217 | true | [
"metallic"
] | null |
mp-1094789 | [
"Mg",
"Zn"
] | [
12,
12,
12,
30
] | 4 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7309134006500244
],
[
0.6666666865348816,
0.3333333432674408,
0.2690865993499756
],
[
0,
0,
0.5
]
] | {
"a": 3.101346254348755,
"b": 3.101346254348755,
"c": 9.693604469299316,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg3Zn | hard_negative | false | null | 0 | 0.071275 | 0.018148 | true | [
"metallic"
] | null |
mp-1094795 | [
"Mg",
"Sn"
] | [
12,
12,
12,
50
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7510179877281189
],
[
0,
0,
0.2489819973707199
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.3268656730651855,
"b": 3.3268656730651855,
"c": 9.988545417785645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg3Sn | hard_negative | false | null | 0 | 0.130519 | 0.005195 | true | [
"metallic"
] | null |
mp-1094800 | [
"Mg",
"Sn"
] | [
12,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.4729902744293213,
"b": 3.4729902744293213,
"c": 4.628426551818848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgSn | hard_negative | false | null | 0 | 0.061976 | -0.063348 | true | [
"metallic"
] | null |
mp-1094850 | [
"Mg",
"Ga"
] | [
12,
31
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.151869058609009,
"b": 3.151869058609009,
"c": 4.458249568939209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgGa | hard_negative | false | null | 0 | 0.054818 | -0.078405 | true | [
"metallic"
] | null |
mp-1094854 | [
"Mg",
"Ga"
] | [
12,
12,
12,
31
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7424659729003906
],
[
0,
0,
0.257533997297287
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.1714789867401123,
"b": 3.1714789867401123,
"c": 9.776029586791992,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg3Ga | hard_negative | false | null | 0 | 0.080806 | -0.012985 | true | [
"metallic"
] | null |
mp-1094865 | [
"Mg",
"Ti"
] | [
12,
22,
22,
22
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7673460245132446
],
[
0,
0,
0.23265400528907776
]
] | {
"a": 2.958221673965454,
"b": 2.958221673965454,
"c": 9.724260330200195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgTi3 | hard_negative | false | null | 0 | 0.095791 | 0.095791 | true | [
"metallic"
] | null |
mp-1094882 | [
"Mg",
"Zr"
] | [
12,
40
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.0579681396484375,
"b": 3.0579681396484375,
"c": 5.531548023223877,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgZr | hard_negative | false | null | 0 | 0.078278 | 0.078278 | true | [
"metallic"
] | null |
mp-1094894 | [
"Mg",
"Ti"
] | [
12,
22
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.894343137741089,
"b": 2.894343137741089,
"c": 5.258921146392822,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgTi | hard_negative | false | null | 0 | 0.230238 | 0.230238 | true | [
"metallic"
] | null |
mp-1094920 | [
"Mg",
"Zn"
] | [
12,
30,
30,
30
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7598329782485962
],
[
0,
0,
0.24016700685024261
]
] | {
"a": 2.9772095680236816,
"b": 2.9772095680236816,
"c": 8.778602600097656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgZn3 | hard_negative | false | null | 0 | 0.118128 | 0.019153 | true | [
"metallic"
] | null |
mp-1094971 | [
"Mg",
"Ga"
] | [
12,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7568590044975281
],
[
0.6666666865348816,
0.3333333432674408,
0.24314099550247192
]
] | {
"a": 3.2122843265533447,
"b": 3.2122843265533447,
"c": 8.864096641540527,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgGa3 | hard_negative | false | null | 0 | 0.099384 | -0.001832 | true | [
"metallic"
] | null |
mp-1094982 | [
"Li",
"Mg"
] | [
3,
12
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.1084976196289062,
"b": 3.1084976196289062,
"c": 5.025467872619629,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiMg | hard_negative | true | 1 | 0 | 0.033739 | -0.018474 | true | [
"li",
"metallic"
] | null |
mp-1097924 | [
"Mg",
"Sb"
] | [
12,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.696371078491211,
"b": 3.696371078491211,
"c": 4.338051795959473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgSb | hard_negative | false | null | 0 | 0.201107 | -0.155669 | true | [
"metallic"
] | null |
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