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-1602 | [
"Si",
"S"
] | [
14,
14,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.75,
0,
0
],
[
0.25,
0,
0
],
[
0.25,
0.5,
0.5
],
[
0.75,
0.5,
0.5
],
[
0.5,
0.29856470227241516,
0.38474512100219727
],
[
0,
0.20143528282642365,
0.11525486409664154
],
[
0.5,
0.7985647320747375,
0.1152548... | {
"a": 5.548705577850342,
"b": 5.749380588531494,
"c": 9.820904731750488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | SiS2 | general_inorganic | false | null | 3.1072 | 0 | -0.7498 | false | [
"sulfide"
] | null |
mp-1770 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31
] | 28 | 2 | [
[
0,
0.15391506254673004,
0.4162161648273468
],
[
0.5,
0.34608492255210876,
0.0837838277220726
],
[
0,
0.6539150476455688,
0.0837838277220726
],
[
0.5,
0.8460849523544312,
0.4162161648273468
],
[
0.75,
0,
0
],
[
0.75,
0.5,
0... | {
"a": 5.974706172943115,
"b": 6.9707207679748535,
"c": 13.508888244628906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Mg5Ga2 | hard_negative | false | null | 0 | 0 | -0.10719 | true | [
"metallic"
] | null |
mp-2247 | [
"N",
"Ag"
] | [
47,
47,
47,
47,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
0,
0.75,
0.5
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0.25,
0.5
],
[
0.6868789792060852,
0.5,
0.4065839946269989
],
[
0.1868789941072464,
0.5,
0.0934159979224205
],
[
0,
0,
0
],
[
0,
0.5,
... | {
"a": 5.413335800170898,
"b": 6.365365982055664,
"c": 6.684356212615967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | AgN3 | general_inorganic | false | null | 1.5714 | 0.624942 | 0.624942 | false | null | null |
mp-22570 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49
] | 28 | 2 | [
[
0.5,
0.16487741470336914,
0.9108758568763733
],
[
0,
0.33512258529663086,
0.5891241431236267
],
[
0.5,
0.6648774147033691,
0.5891241431236267
],
[
0,
0.8351225852966309,
0.9108758568763733
],
[
0.75,
0,
0.5
],
[
0.25,
0,
0... | {
"a": 6.2272796630859375,
"b": 7.335510730743408,
"c": 13.972755432128906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Mg5In2 | hard_negative | false | null | 0 | 0.02556 | -0.048919 | true | [
"metallic"
] | null |
mp-23267 | [
"Be",
"Cl"
] | [
4,
4,
4,
4,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.25,
0,
0
],
[
0.75,
0,
0
],
[
0.75,
0.5,
0.5
],
[
0.25,
0.5,
0.5
],
[
0.5,
0.7949380278587341,
0.11006045341491699
],
[
0,
0.7050619721412659,
0.389939546585083
],
[
0,
0.20506200194358826,
0.110060453414... | {
"a": 5.241105556488037,
"b": 5.3308868408203125,
"c": 9.988607406616211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | BeCl2 | general_inorganic | false | null | 6.3359 | 0.008708 | -1.837467 | false | [
"halide"
] | null |
mp-25208 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
0.21756300330162048,
0.11183600127696991
],
[
0.5,
0.7175629734992981,
0.3881640136241913
],
[
0,
0.7824370265007019,
0.11183600127696991
],
[
0,
0.2824369966983795,
0.3881640136241913
],
[
0,
0.7175629734992981,
0.6118360161781311
... | {
"a": 4.159791946411133,
"b": 6.6668620109558105,
"c": 15.471030235290527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | BiO2 | hard_negative | false | null | 0 | 0.417144 | -1.04262 | true | [
"oxide",
"metallic"
] | null |
mp-30851 | [
"Ti",
"Pt"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 32 | 2 | [
[
0.2917793095111847,
0,
0.14533953368663788
],
[
0.7917792797088623,
0,
0.3546604514122009
],
[
0.7082207202911377,
0,
0.8546604514122009
],
[
0.2082207053899765,
0,
0.6453395485877991
],
[
0,
0.25,
0
],
[
0,
0.75,
0
],
... | {
"a": 5.453400135040283,
"b": 8.224150657653809,
"c": 10.994918823242188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Ti3Pt5 | hard_negative | false | null | 0 | 0 | -1.026516 | true | [
"metallic"
] | null |
mp-504746 | [
"Cu",
"As"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33
] | 28 | 2 | [
[
0,
0.8058436512947083,
0.8940649628639221
],
[
0.5,
0.6941563487052917,
0.6059350371360779
],
[
0,
0.30584365129470825,
0.6059350371360779
],
[
0.5,
0.19415636360645294,
0.8940649628639221
],
[
0.25,
0.5,
0.7691575288772583
],
[
0... | {
"a": 5.52799129486084,
"b": 5.939381122589111,
"c": 11.438737869262695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Cu5As2 | hard_negative | false | null | 0 | 0.04714 | 0.04714 | true | [
"metallic"
] | null |
mp-570849 | [
"Mg",
"Tl"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
81,
81,
81,
81,
81,
81,
81,
81
] | 28 | 2 | [
[
0,
0.6636154055595398,
0.41301029920578003
],
[
0.25,
0.5,
0.23383669555187225
],
[
0.25,
0.5,
0
],
[
0,
0.1636154055595398,
0.08698971569538116
],
[
0.5,
0.8363845944404602,
0.08698971569538116
],
[
0.25,
0,
0.26616331934... | {
"a": 6.2137370109558105,
"b": 7.333194255828857,
"c": 14.035675048828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Mg5Tl2 | hard_negative | false | null | 0 | 0.00887 | -0.00554 | true | [
"metallic"
] | null |
mp-570886 | [
"Be",
"I"
] | [
4,
4,
4,
4,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0.25,
0,
0
],
[
0.75,
0,
0
],
[
0.75,
0.5,
0.5
],
[
0.25,
0.5,
0.5
],
[
0,
0.28703421354293823,
0.6153668165206909
],
[
0.5,
0.7129657864570618,
0.6153668165206909
],
[
0,
0.7870342135429382,
0.884633183479... | {
"a": 6.095647811889648,
"b": 6.262944221496582,
"c": 11.606695175170898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | BeI2 | general_inorganic | false | null | 4.0723 | 0.006735 | -0.829614 | false | [
"halide"
] | null |
mp-600084 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 192 | 2 | [
[
0.8141084909439087,
0.5953844785690308,
0.2759695053100586
],
[
0.18589149415493011,
0.09538450092077255,
0.2240304946899414
],
[
0.6858915090560913,
0.40461549162864685,
0.2759695053100586
],
[
0.3141084909439087,
0.9046155214309692,
0.2240304946899414
... | {
"a": 8.395261764526367,
"b": 14.828439712524414,
"c": 27.843124389648438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | SiO2 | general_inorganic | false | null | 5.5358 | 0.01955 | -3.253281 | false | [
"oxide",
"silicate"
] | null |
mp-632686 | [
"Mn",
"Ge"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32,
32,
32
] | 28 | 2 | [
[
0.75,
0,
0.7695245146751404
],
[
0,
0.28626149892807007,
0.890831470489502
],
[
0.25,
0,
0.7695245146751404
],
[
0.25,
0.5,
0.7304754853248596
],
[
0.75,
0.5,
0.5
],
[
0.5,
0.7137385010719299,
0.890831470489502
],
[
... | {
"a": 5.307692050933838,
"b": 5.974934101104736,
"c": 11.467260360717773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Mn5Ge2 | hard_negative | false | null | 0 | 0.081421 | -0.002722 | true | [
"metallic"
] | null |
mp-672313 | [
"Sc",
"Pb"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 44 | 2 | [
[
0.25,
0.5,
0.19499018788337708
],
[
0.5,
0.8881946206092834,
0.14217141270637512
],
[
0.5,
0.765773355960846,
0.44015923142433167
],
[
0,
0.11180537194013596,
0.14217141270637512
],
[
0.5,
0.38819462060928345,
0.3578285872936249
],
[
... | {
"a": 6.25546407699585,
"b": 8.961318016052246,
"c": 19.360994338989258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Sc6Pb5 | hard_negative | false | null | 0 | 0 | -0.558009 | true | [
"metallic"
] | null |
mp-696717 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.25,
0.6262624859809875
],
[
0.5,
0.25,
0.37373751401901245
],
[
0.5,
0.75,
0.37373751401901245
],
[
0.5... | {
"a": 5.650410175323486,
"b": 6.760106086730957,
"c": 8.97243595123291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | H7O4 | hard_negative | false | null | 0 | 0.744251 | -0.47757 | true | [
"oxide",
"metallic"
] | null |
mp-754338 | [
"O",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.... | {
"a": 6.3354010581970215,
"b": 6.424656391143799,
"c": 9.719101905822754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Ag2O | hard_negative | false | null | 0 | 0.019203 | -0.296431 | true | [
"oxide",
"metallic"
] | null |
mp-768203 | [
"H",
"Be"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.12182735651731491,
0.5,
0.6686305999755859
],
[
0.3781726360321045,
0.5,
0.16863062977790833
],
[
0.6218273639678955,
0.5,
0.8313694000244141
],
[
0.8781726360321045,
0.5,
0.3313693702... | {
"a": 4.101643085479736,
"b": 7.635826110839844,
"c": 8.960515975952148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | BeH2 | general_inorganic | false | null | 5.326 | 0 | -0.164871 | false | null | null |
mp-865014 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.1612740010023117,
0.3277539908885956
],
[
0.5,
0.8387259840965271,
0.672245979309082
],
[
0,
0.8387259840965271,
0.3277539908885956
],
[
0,
0.1612740010023117,
0.672245979309082
],
[
0,
0.6612740159034729,
0.827754020690918
],
... | {
"a": 5.239960193634033,
"b": 6.285123825073242,
"c": 6.704462051391602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Mg2Cu | hard_negative | false | null | 0 | 0.004629 | -0.082851 | true | [
"metallic"
] | null |
mp-976 | [
"Si",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44 | 2 | [
[
0.25,
0.5,
0.8103549480438232
],
[
0.75,
0,
0.6896450519561768
],
[
0.25,
0,
0.6896450519561768
],
[
0.75,
0.5,
0.8103549480438232
],
[
0.5,
0.6141974925994873,
0.6433913111686707
],
[
0,
0.8858025074005127,
0.856608688831... | {
"a": 4.802136421203613,
"b": 7.447503089904785,
"c": 15.833414077758789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | V6Si5 | hard_negative | false | null | 0 | 0.010513 | -0.557532 | true | [
"metallic"
] | null |
mp-990441 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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0.75,
0.35126450657844543
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[
0.5,
0.75,
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],
[
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0.25,
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[
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0.25,
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[
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0.75,
0.5
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[
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0.75,
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],
[
0.7... | {
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"b": 7.9830098152160645,
"c": 8.563921928405762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | H2O | hard_negative | false | null | 0 | 0.947859 | -0.332144 | true | [
"oxide",
"metallic"
] | null |
mp-1182873 | [
"Al",
"P"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 48 | 2 | [
[
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0.6254019737243652,
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],
[
0.2058890014886856,
0.3745979964733124,
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[
0.7941110134124756,
0.8745980262756348,
0.8794289827346802
... | {
"a": 7.232565879821777,
"b": 8.623379707336426,
"c": 13.886774063110352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 73 | AlP2 | hard_negative | false | null | 0 | 0.437491 | -0.054008 | true | [
"metallic"
] | null |
mp-1182888 | [
"Al",
"As"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 48 | 2 | [
[
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0.6256189942359924,
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],
[
0.17526499927043915,
0.37438100576400757,
0.6235204935073853
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[
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0.6235204935073853
],
[
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0.8743810057640076,
0.8764795064926147... | {
"a": 7.87448787689209,
"b": 9.217227935791016,
"c": 14.556593894958496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 73 | AlAs2 | hard_negative | false | null | 0 | 0.359587 | -0.058442 | true | [
"metallic"
] | null |
mp-1191644 | [
"H",
"S"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
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1,
1,
1,
1,
1,
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1,
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1,
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1,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
[
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],
[
0.4212490916252136,
0.5872218012809753,
0.313968688249588
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[
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0.41277816891670227,
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],
[
0.4212490916252136,
0.41277816891670227,
0.186031311750412
... | {
"a": 8.477027893066406,
"b": 8.552943229675293,
"c": 10.062161445617676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 73 | H2S | general_inorganic | false | null | 4.435 | 0.004653 | -0.166101 | false | [
"sulfide"
] | null |
mp-1014324 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7
] | 16 | 2 | [
[
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0,
0.25
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[
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0.75
],
[
0.27133700251579285,
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0.25
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[
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[
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0.8496770262718201,
0.75
],
[
0.271337002... | {
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"b": 6.836659908294678,
"c": 7.557074069976807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | C3N | hard_negative | false | null | 0 | 0.516608 | 0.516608 | true | [
"metallic"
] | null |
mp-1016081 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
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24,
24,
24,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 96 | 2 | [
[
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[
0,
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[
0,
... | {
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"c": 28.199951171875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CrN2 | hard_negative | false | null | 0 | 0.37766 | -0.121798 | true | [
"metallic"
] | null |
mp-1024948 | [
"Zn",
"Lu"
] | [
71,
71,
71,
71,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
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0.75,
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],
[
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],
[
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[
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],
[
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0.6660231947898865
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[
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0.33397677540... | {
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"c": 7.472290992736816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | LuZn2 | hard_negative | false | null | 0 | 0 | -0.43609 | true | [
"metallic"
] | null |
mp-1024991 | [
"Cu",
"Er"
] | [
68,
68,
68,
68,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
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0.75,
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],
[
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0.25,
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[
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[
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],
[
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],
[
0.5,
0.4468112289905548,
0.3360846... | {
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"c": 7.202759265899658,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | ErCu2 | hard_negative | false | null | 0 | 0 | -0.284061 | true | [
"metallic"
] | null |
mp-1025032 | [
"Cu",
"Pu"
] | [
94,
94,
94,
94,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0,
0.25,
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[
0,
0.75,
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],
[
0.5,
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[
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],
[
0,
0.057955000549554825,
0.16332200169563293
],
[
0,
0.9420449733734131,
0.836678028... | {
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"b": 6.645723819732666,
"c": 7.3914642333984375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PuCu2 | hard_negative | false | null | 0 | 0.139563 | 0.139563 | true | [
"metallic"
] | null |
mp-1025059 | [
"Ag",
"La"
] | [
57,
57,
57,
57,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
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0.75,
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],
[
0.5,
0.25,
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],
[
0,
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],
[
0,
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],
[
0.5,
0.543767511844635,
0.6657859683036804
],
[
0.5,
0.456232488155365,
0.334214001893... | {
"a": 4.838086128234863,
"b": 7.396529674530029,
"c": 8.178529739379883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | LaAg2 | hard_negative | false | null | 0 | 0 | -0.310995 | true | [
"metallic"
] | null |
mp-1025096 | [
"Zn",
"Er"
] | [
68,
68,
68,
68,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.5,
0.75,
0.03003622032701969
],
[
0.5,
0.25,
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],
[
0,
0.25,
0.530036211013794
],
[
0,
0.75,
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],
[
0.5,
0.5442042350769043,
0.6659742593765259
],
[
0.5,
0.4557957649230957,
0.3340257406... | {
"a": 4.406044006347656,
"b": 6.945123672485352,
"c": 7.4809346199035645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | ErZn2 | hard_negative | false | null | 0 | 0 | -0.442657 | true | [
"metallic"
] | null |
mp-1025122 | [
"Cu",
"Lu"
] | [
71,
71,
71,
71,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.75,
0.047643110156059265
],
[
0.5,
0.25,
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],
[
0,
0.25,
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],
[
0,
0.75,
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],
[
0.5,
0.5524781346321106,
0.6634963750839233
],
[
0.5,
0.4475218653678894,
0.3365036... | {
"a": 4.220362186431885,
"b": 6.557904243469238,
"c": 7.161314487457275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | LuCu2 | hard_negative | false | null | 0 | 0 | -0.301147 | true | [
"metallic"
] | null |
mp-1025126 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0.25,
0.07898200303316116
],
[
0.5,
0.75,
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[
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[
0,
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[
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],
[
0.5,
0.9389100074768066,
0.350190... | {
"a": 4.024625778198242,
"b": 6.461924076080322,
"c": 7.846042156219482,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | MgSi2 | hard_negative | false | null | 0 | 0.222723 | 0.168423 | true | [
"metallic"
] | null |
mp-1041565 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 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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],
[... | {
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"b": 6.574738025665283,
"c": 6.574803829193115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TiO2 | general_inorganic | false | null | 1.82 | 0.043648 | -3.464407 | false | [
"oxide"
] | null |
mp-1041584 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
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0.25
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[
0,
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0.25
],
[
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],
[
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],
[
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0.75
],
[
0.5,
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0.75
],
[
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0.75
],
... | {
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"b": 6.828042030334473,
"c": 6.828939914703369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SnO2 | general_inorganic | false | null | 0.6344 | 0.000364 | -2.107118 | false | [
"oxide"
] | null |
mp-1041597 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
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0.25
],
[
0.5,
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0.25
],
[
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],
[
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[
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[
0,
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],
[
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0.25
],
[
... | {
"a": 7.118167877197266,
"b": 7.304562091827393,
"c": 7.343430042266846,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | BiO2 | hard_negative | false | null | 0 | 0.02072 | -1.439044 | true | [
"oxide",
"metallic"
] | null |
mp-1041988 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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],
[
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],
[
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[
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[
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],
[
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],
[... | {
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"b": 5.803311824798584,
"c": 7.502739906311035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CoO2 | hard_negative | false | null | 0 | 0.253812 | -0.818621 | true | [
"oxide",
"metallic"
] | null |
mp-1041993 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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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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],
[
0.5,
0.5,... | {
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"b": 6.711912155151367,
"c": 8.62617015838623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | MoO2 | general_inorganic | false | null | 0.6664 | 0.280915 | -1.74064 | false | [
"oxide"
] | null |
mp-1042019 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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],
[
0,
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],
[
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[
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[
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],
[
0.5,
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0
],
[
0,
0.5,
... | {
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"b": 5.89450216293335,
"c": 7.575066089630127,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | NiO2 | hard_negative | false | null | 0 | 0.459694 | -0.354445 | true | [
"oxide",
"metallic"
] | null |
mp-1044095 | [
"O",
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] | [
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51,
51,
51,
51,
51,
51,
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51,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
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[
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0.25,
0.75
],
[
0.25,
0.75,
0.9645599722862244
],
[
0.75,
0.75,
0.035440001636743546
],
[
0.75,
0.75,
0.... | {
"a": 6.608193874359131,
"b": 7.6350579261779785,
"c": 11.395318031311035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | Sb3O7 | hard_negative | false | null | 0 | 0.112433 | -1.662893 | true | [
"oxide",
"metallic"
] | null |
mp-1045682 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
0.25,
0.3160940110683441
],
[
0,
0.25,
0.18390600383281708
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0.75,
0.8160939812660217
],
[
0.5,
0.75,
0.6839060187339783
],
[
0.75,
0.75,
0.25
],
[... | {
"a": 6.382227897644043,
"b": 7.341760158538818,
"c": 7.547033786773682,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SbO2 | general_inorganic | false | null | 0.8367 | 0.138654 | -1.700352 | false | [
"oxide"
] | null |
mp-1064706 | [
"N",
"Mo"
] | [
42,
42,
42,
42,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0.25,
0.8831560015678406
],
[
0,
0.75,
0.11684399843215942
],
[
0.5,
0.75,
0.3831560015678406
],
[
0.5,
0.25,
0.6168439984321594
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
... | {
"a": 3.131864070892334,
"b": 6.343972206115723,
"c": 8.050328254699707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | MoN | hard_negative | false | null | 0 | 0.758415 | 0.212195 | true | [
"metallic"
] | null |
mp-1066583 | [
"Re",
"Tl"
] | [
81,
81,
81,
81,
75,
75,
75,
75
] | 8 | 2 | [
[
0,
0.25,
0.8887860178947449
],
[
0.5,
0.25,
0.6112139821052551
],
[
0.5,
0.75,
0.3887859880924225
],
[
0,
0.75,
0.11121399700641632
],
[
0.5,
0.75,
0.8355119824409485
],
[
0,
0.75,
0.6644880175590515
],
[
0,
0.... | {
"a": 4.011439800262451,
"b": 4.759799957275391,
"c": 8.507966041564941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TlRe | hard_negative | false | null | 0 | 1.139293 | 1.139293 | true | [
"metallic"
] | null |
mp-1071274 | [
"V",
"Hf"
] | [
72,
72,
72,
72,
23,
23,
23,
23,
23,
23,
23,
23
] | 12 | 2 | [
[
0,
0.25,
0.6245239973068237
],
[
0,
0.75,
0.37547600269317627
],
[
0.5,
0.75,
0.12452399730682373
],
[
0.5,
0.25,
0.8754760026931763
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
... | {
"a": 5.123640060424805,
"b": 5.26039981842041,
"c": 7.275854110717773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | HfV2 | hard_negative | false | null | 0 | 0.034226 | 0.034226 | true | [
"metallic"
] | null |
mp-1071422 | [
"Ag",
"Ce"
] | [
58,
58,
58,
58,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.5,
0.75,
0.9819530248641968
],
[
0.5,
0.25,
0.018046999350190163
],
[
0,
0.25,
0.4819529950618744
],
[
0,
0.75,
0.5180469751358032
],
[
0,
0.019146999344229698,
0.8335340023040771
],
[
0,
0.9808530211448669,
0.1664659976... | {
"a": 4.97914981842041,
"b": 6.5300421714782715,
"c": 8.563469886779785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CeAg2 | hard_negative | false | null | 0 | 0.005099 | -0.171721 | true | [
"metallic"
] | null |
mp-1071698 | [
"Eu",
"Au"
] | [
63,
63,
63,
63,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0,
0.25,
0.9618129730224609
],
[
0,
0.75,
0.03818703815340996
],
[
0.5,
0.75,
0.46181297302246094
],
[
0.5,
0.25,
0.5381870269775391
],
[
0.5,
0.5406936407089233,
0.837277889251709
],
[
0.5,
0.45930635929107666,
0.16272209... | {
"a": 4.710973739624023,
"b": 7.2707438468933105,
"c": 8.27440357208252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | EuAu2 | hard_negative | false | null | 0 | 0 | -0.743724 | true | [
"metallic"
] | null |
mp-1071732 | [
"Cu",
"Eu"
] | [
63,
63,
63,
63,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0,
0.25,
0.4534672796726227
],
[
0,
0.75,
0.5465326905250549
],
[
0.5,
0.75,
0.9534673094749451
],
[
0.5,
0.25,
0.046532709151506424
],
[
0.5,
0.5608819127082825,
0.33609476685523987
],
[
0.5,
0.43911805748939514,
0.663905... | {
"a": 4.35643196105957,
"b": 7.156017303466797,
"c": 7.39818811416626,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | EuCu2 | hard_negative | false | null | 0 | 0 | -0.128168 | true | [
"metallic"
] | null |
mp-1071835 | [
"Cu",
"Dy"
] | [
66,
66,
66,
66,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.25,
0.9571914672851562
],
[
0.5,
0.75,
0.04280854016542435
],
[
0,
0.75,
0.45719146728515625
],
[
0,
0.25,
0.5428085327148438
],
[
0,
0.5505030155181885,
0.8351369500160217
],
[
0,
0.44949695467948914,
0.16486306488... | {
"a": 4.2740631103515625,
"b": 6.734899520874023,
"c": 7.2538676261901855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | DyCu2 | hard_negative | false | null | 0 | 0 | -0.27353 | true | [
"metallic"
] | null |
mp-1071904 | [
"Cu",
"Pr"
] | [
59,
59,
59,
59,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.25,
0.9680257439613342
],
[
0.5,
0.75,
0.031974248588085175
],
[
0,
0.75,
0.46802574396133423
],
[
0,
0.25,
0.5319742560386658
],
[
0,
0.5433489084243774,
0.8340392708778381
],
[
0,
0.45665112137794495,
0.1659606993... | {
"a": 4.311078071594238,
"b": 7.272452354431152,
"c": 7.417801856994629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PrCu2 | hard_negative | false | null | 0 | 0 | -0.173217 | true | [
"metallic"
] | null |
mp-1072087 | [
"La",
"Au"
] | [
57,
57,
57,
57,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0.5,
0.25,
0.9835470914840698
],
[
0.5,
0.75,
0.01645291969180107
],
[
0,
0.75,
0.4835470914840698
],
[
0,
0.25,
0.5164529085159302
],
[
0,
0.5171844363212585,
0.8343937397003174
],
[
0,
0.48281553387641907,
0.165606245398... | {
"a": 4.7299957275390625,
"b": 7.411271095275879,
"c": 8.277341842651367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | LaAu2 | hard_negative | false | null | 0 | 0 | -0.805863 | true | [
"metallic"
] | null |
mp-1072619 | [
"Ag",
"Pr"
] | [
59,
59,
59,
59,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0,
0.25,
0.9623163938522339
],
[
0,
0.75,
0.037683580070734024
],
[
0.5,
0.75,
0.4623164236545563
],
[
0.5,
0.25,
0.5376836061477661
],
[
0.5,
0.5434725284576416,
0.8346794843673706
],
[
0.5,
0.4565274715423584,
0.16532051... | {
"a": 4.7984299659729,
"b": 7.220766067504883,
"c": 8.181478500366211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PrAg2 | hard_negative | false | null | 0 | 0 | -0.265721 | true | [
"metallic"
] | null |
mp-1072737 | [
"Ag",
"Nd"
] | [
60,
60,
60,
60,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.5,
0.25,
0.9628279805183411
],
[
0.5,
0.75,
0.037172019481658936
],
[
0,
0.75,
0.46282798051834106
],
[
0,
0.25,
0.5371720194816589
],
[
0,
0.5416396260261536,
0.8346333503723145
],
[
0,
0.4583604037761688,
0.16536666452... | {
"a": 4.770969867706299,
"b": 7.167769432067871,
"c": 8.159344673156738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | NdAg2 | hard_negative | false | null | 0 | 0 | -0.290639 | true | [
"metallic"
] | null |
mp-1072856 | [
"Zn",
"Pr"
] | [
59,
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.5,
0.9573180079460144,
0.25
],
[
0.5,
0.04268202185630798,
0.75
],
[
0,
0.457317978143692,
0.75
],
[
0,
0.5426819920539856,
0.25
],
[
0,
0.8354930281639099,
0.5603356957435608
],
[
0,
0.16450700163841248,
0.4396643042564... | {
"a": 4.602859020233154,
"b": 7.416694641113281,
"c": 7.540592193603516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PrZn2 | hard_negative | false | null | 0 | 0 | -0.355738 | true | [
"metallic"
] | null |
mp-1076988 | [
"Zn",
"Gd"
] | [
64,
64,
64,
64,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.5,
0.25,
0.9675059914588928
],
[
0.5,
0.75,
0.03249397873878479
],
[
0,
0.75,
0.4675060212612152
],
[
0,
0.25,
0.5324940085411072
],
[
0,
0.5457317233085632,
0.8345701098442078
],
[
0,
0.45426827669143677,
0.165429860353... | {
"a": 4.465458393096924,
"b": 7.1292924880981445,
"c": 7.591286659240723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | GdZn2 | hard_negative | false | null | 0 | 0 | -0.397187 | true | [
"metallic"
] | null |
mp-1077001 | [
"Cu",
"Ga"
] | [
31,
31,
31,
31,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.75,
0.9940440058708191
],
[
0.5,
0.25,
0.005956000182777643
],
[
0,
0.25,
0.4940440058708191
],
[
0,
0.75,
0.5059559941291809
],
[
0,
0.0031999999191612005,
0.8342059850692749
],
[
0,
0.9968000054359436,
0.165794000... | {
"a": 4.174444198608398,
"b": 5.17694616317749,
"c": 7.307682037353516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | GaCu2 | hard_negative | false | null | 0 | 0.128548 | 0.011524 | true | [
"metallic"
] | null |
mp-1077032 | [
"Zn",
"Ce"
] | [
58,
58,
58,
58,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
0.04372262954711914,
0.25
],
[
0,
0.9562773704528809,
0.75
],
[
0.5,
0.5437226295471191,
0.75
],
[
0.5,
0.45627737045288086,
0.25
],
[
0.5,
0.1638638973236084,
0.9382840991020203
],
[
0.5,
0.8361361026763916,
0.06171590... | {
"a": 4.601675510406494,
"b": 7.412252902984619,
"c": 7.479340076446533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CeZn2 | hard_negative | false | null | 0 | 0.005721 | -0.288833 | true | [
"metallic"
] | null |
mp-1077154 | [
"Cu",
"Sm"
] | [
62,
62,
62,
62,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.25,
0.9605236649513245
],
[
0.5,
0.75,
0.03947632014751434
],
[
0,
0.75,
0.46052369475364685
],
[
0,
0.25,
0.5394763350486755
],
[
0,
0.5509026646614075,
0.8342045545578003
],
[
0,
0.44909733533859253,
0.16579547524... | {
"a": 4.323662281036377,
"b": 6.928796768188477,
"c": 7.335872173309326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SmCu2 | hard_negative | false | null | 0 | 0 | -0.223957 | true | [
"metallic"
] | null |
mp-1077183 | [
"Ge",
"Pr"
] | [
59,
59,
59,
59,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.25,
0.8728349804878235
],
[
0,
0.25,
0.6271650195121765
],
[
0,
0.75,
0.3728350102901459
],
[
0.5,
0.75,
0.12716500461101532
],
[
0,
0.75,
0.7972649931907654
],
[
0.5,
0.75,
0.7027350068092346
],
[
0,
0.... | {
"a": 4.1442461013793945,
"b": 4.267233848571777,
"c": 16.097673416137695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PrGe2 | hard_negative | false | null | 0 | 0.044232 | -0.67907 | true | [
"metallic"
] | null |
mp-1077209 | [
"Cu",
"Tm"
] | [
69,
69,
69,
69,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.25,
0.9528031945228577
],
[
0.5,
0.75,
0.047196801751852036
],
[
0,
0.75,
0.45280319452285767
],
[
0,
0.25,
0.5471968054771423
],
[
0,
0.5532265901565552,
0.835739254951477
],
[
0,
0.4467734396457672,
0.164260759949... | {
"a": 4.247236251831055,
"b": 6.6093220710754395,
"c": 7.185111999511719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TmCu2 | hard_negative | false | null | 0 | 0 | -0.294117 | true | [
"metallic"
] | null |
mp-1077210 | [
"Ga",
"Lu"
] | [
71,
71,
71,
71,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0.5,
0.25,
0.9385547041893005
],
[
0.5,
0.75,
0.06144528090953827
],
[
0,
0.75,
0.4385547339916229
],
[
0,
0.25,
0.5614452958106995
],
[
0,
0.5502626895904541,
0.8405689597129822
],
[
0,
0.4497373104095459,
0.1594310253858... | {
"a": 4.146490573883057,
"b": 6.801423072814941,
"c": 8.064762115478516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | LuGa2 | hard_negative | false | null | 0 | 0 | -0.648653 | true | [
"metallic"
] | null |
mp-1077288 | [
"Na",
"Cl"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
17,
17,
17,
17
] | 12 | 2 | [
[
0,
0.01303850021213293,
0.6441125273704529
],
[
0.5,
0.01303850021213293,
0.8558874726295471
],
[
0.5,
0.4869615137577057,
0.8558874726295471
],
[
0,
0.4869615137577057,
0.6441125273704529
],
[
0.5,
0.5130385160446167,
0.1441124975681305
... | {
"a": 3.92588210105896,
"b": 7.097968101501465,
"c": 13.755149841308594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | Na2Cl | hard_negative | false | null | 0 | 0.230548 | -1.128386 | true | [
"halide",
"metallic"
] | null |
mp-1077322 | [
"Ag",
"Ba"
] | [
56,
56,
56,
56,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0,
0.75,
0.960308849811554
],
[
0,
0.25,
0.03969113901257515
],
[
0.5,
0.25,
0.46030884981155396
],
[
0.5,
0.75,
0.539691150188446
],
[
0.5,
0.5531368255615234,
0.16413737833499908
],
[
0.5,
0.4468631446361542,
0.835862636... | {
"a": 4.987162113189697,
"b": 8.110219955444336,
"c": 8.462181091308594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | BaAg2 | hard_negative | false | null | 0 | 0.003173 | -0.28502 | true | [
"metallic"
] | null |
mp-1077442 | [
"Ce",
"Au"
] | [
58,
58,
58,
58,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0,
0.25,
0.4653179943561554
],
[
0,
0.75,
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],
[
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[
0.5,
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],
[
0,
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0.8359804749488831
],
[
0,
0.9652094841003418,
0.164019495248... | {
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"b": 6.9999518394470215,
"c": 8.354063987731934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CeAu2 | hard_negative | false | null | 0 | 0 | -0.676522 | true | [
"metallic"
] | null |
mp-1077933 | [
"Cu",
"Gd"
] | [
64,
64,
64,
64,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.25,
0.45663580298423767
],
[
0.5,
0.75,
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],
[
0,
0.75,
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[
0,
0.25,
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],
[
0,
0.5539940595626831,
0.33500906825065613
],
[
0,
0.4460059404373169,
0.66499090194... | {
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"b": 6.8823137283325195,
"c": 7.273324489593506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | GdCu2 | hard_negative | false | null | 0 | 0 | -0.200789 | true | [
"metallic"
] | null |
mp-1079618 | [
"Al",
"Tb"
] | [
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0,
0.25,
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[
0.5,
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[
0.5,
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[
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[
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0
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[
0.5,
0.75,
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[
... | {
"a": 4.412837982177734,
"b": 6.258359432220459,
"c": 13.64037799835205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TbAl4 | hard_negative | false | null | 0 | 0.014643 | -0.376345 | true | [
"metallic"
] | null |
mp-1079897 | [
"Al",
"Sm"
] | [
62,
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0,
0.75,
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[
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[
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[
0.5,
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0
],
[
0.5,
0.25,
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],
... | {
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"b": 6.384923934936523,
"c": 13.714177131652832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SmAl4 | hard_negative | false | null | 0 | 0.018592 | -0.376961 | true | [
"metallic"
] | null |
mp-1080374 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
... | 144 | 2 | [
[
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[
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[
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],
[
0.18430858850479126,
0.75,
0.86882... | {
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"c": 34.286800384521484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CeSe2 | general_inorganic | false | null | 0.9887 | 0.543375 | -1.395753 | false | null | null |
mp-1080762 | [
"Ga",
"Np"
] | [
93,
93,
93,
93,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 20 | 2 | [
[
0,
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[
0.5,
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],
[
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[
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[
0,
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],
[
0,
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0
],
[
0.5,
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],
[
... | {
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"b": 6.2669572830200195,
"c": 13.803314208984375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | NpGa4 | hard_negative | false | null | 0 | 0 | -0.165592 | true | [
"metallic"
] | null |
mp-1086672 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0,
0,
0.5
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[
0,
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0
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[
0.5,
0.5,
0
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[
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[
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0.25
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[
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0.25
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[
0.25,
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],
[
0.25,
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0.64067298... | {
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"b": 5.689085960388184,
"c": 6.276346206665039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | MnO3 | hard_negative | false | null | 0 | 0.492659 | -0.874236 | true | [
"oxide",
"metallic"
] | null |
mp-1095284 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 24 | 2 | [
[
0,
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],
[
0.5,
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[
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[
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[
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[
0.5,
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[
0.5,
... | {
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"b": 8.433369636535645,
"c": 13.94389533996582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | BaGe5 | hard_negative | false | null | 0 | 0.057307 | -0.207822 | true | [
"metallic"
] | null |
mp-1096931 | [
"N",
"Cr"
] | [
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24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
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7,
... | 144 | 2 | [
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],
[
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"c": 22.23539924621582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CrN2 | hard_negative | false | null | 0 | 0.370843 | -0.128615 | true | [
"metallic"
] | null |
mp-1096961 | [
"N",
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] | [
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24,
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
... | 192 | 2 | [
[
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[
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],
[
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[
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],
[
0.8152785301208496,
0.25,
0.9968... | {
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"c": 25.19731330871582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CrN2 | hard_negative | false | null | 0 | 0.380345 | -0.119113 | true | [
"metallic"
] | null |
mp-1099575 | [
"Se",
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] | [
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58,
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58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
... | 192 | 2 | [
[
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[
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[
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[
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],
[
0.3163438141345978,
0.25,
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"c": 39.6105842590332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CeSe2 | general_inorganic | false | null | 0.9823 | 0.545176 | -1.393952 | false | null | null |
mp-1101884 | [
"Ca",
"Ni"
] | [
20,
20,
20,
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
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0,
0.75
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[
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0,
0.25
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[
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[
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],
[
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0,
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],
[
0.7794010043144226,
0,
0.41685599088... | {
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"c": 8.499916076660156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CaNi5 | hard_negative | false | null | 0 | 0.002943 | -0.108526 | true | [
"metallic"
] | null |
mp-11266 | [
"Cd",
"Ba"
] | [
56,
56,
56,
56,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0,
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],
[
0,
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],
[
0.5,
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],
[
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[
0.5,
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],
[
0.5,
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0.335934... | {
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"c": 8.656167984008789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | BaCd2 | hard_negative | false | null | 0 | 0 | -0.309593 | true | [
"metallic"
] | null |
mp-11412 | [
"Sc",
"Ga"
] | [
21,
21,
21,
21,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0.5,
0.75,
0.9846787452697754
],
[
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],
[
0,
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],
[
0,
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],
[
0,
0.48483970761299133,
0.8341567516326904
],
[
0,
0.5151602625846863,
0.165843263268... | {
"a": 4.270696640014648,
"b": 6.609525680541992,
"c": 7.4467620849609375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | ScGa2 | hard_negative | false | null | 0 | 0 | -0.609657 | true | [
"metallic"
] | null |
mp-1172860 | [
"Mn",
"Te"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0,
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0.11862900108098984
],
[
0.5,
0.8929359912872314,
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],
[
0,
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],
[
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],
[
0.5,
0.8929359912872314,
0.618628978729248
... | {
"a": 5.951418876647949,
"b": 6.446500778198242,
"c": 10.949055671691895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | MnTe | hard_negative | false | null | 0 | 0.777582 | 0.166113 | true | [
"metallic"
] | null |
mp-1180279 | [
"F",
"Mg"
] | [
12,
12,
12,
12,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.5,
0.25,
0.10450799763202667
],
[
0.5,
0.75,
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],
[
0,
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],
[
0,
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],
[
0,
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],
[
0.5,
0,
0
],
[
0,
0.25,
0.159119993... | {
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"b": 6.597415924072266,
"c": 8.576330184936523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | MgF2 | general_inorganic | false | null | 6.4719 | 0.100241 | -3.7238 | false | [
"halide"
] | null |
mp-11852 | [
"Cu",
"Nd"
] | [
60,
60,
60,
60,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.75,
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],
[
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],
[
0,
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],
[
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],
[
0.5,
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],
[
0.5,
0.046342749148607254,
0.334261... | {
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"b": 7.129296779632568,
"c": 7.401958465576172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | NdCu2 | hard_negative | false | null | 0 | 0 | -0.196884 | true | [
"metallic"
] | null |
mp-1185380 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
12,
12,
12,
12
] | 8 | 2 | [
[
0.5,
0.75,
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],
[
0,
0.75,
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],
[
0,
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],
[
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[
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],
[
0,
0.25,
0.8848460912704468
],
[
0,
0... | {
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"c": 9.728275299072266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | LiMg | hard_negative | true | 4 | 0 | 0 | -0.052213 | true | [
"li",
"metallic"
] | null |
mp-1207792 | [
"O",
"V"
] | [
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23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
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[
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],
[
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],
[
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],
[
0.75,... | {
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"c": 8.64054012298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | VO3 | hard_negative | false | null | 0 | 0.310886 | -1.692008 | true | [
"oxide",
"metallic"
] | null |
mp-1219511 | [
"O",
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] | [
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8,
8,
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8,
8,
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] | 40 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3000105023384094,
0.0513... | {
"a": 7.329817771911621,
"b": 7.390632152557373,
"c": 10.458370208740234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SbO4 | hard_negative | false | null | 0 | 0.48758 | -0.736044 | true | [
"oxide",
"metallic"
] | null |
mp-1227358 | [
"Be",
"P"
] | [
4,
4,
4,
4,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0,
0.75,
0.8027529716491699
],
[
0.5,
0.75,
0.6972470283508301
],
[
0.5,
0.25,
0.3027530014514923
],
[
0,
0.25,
0.1972469985485077
],
[
0.5,
0.25,
0.6338670253753662
],
[
0,
0.25,
0.8661329746246338
],
[
0.5,
0... | {
"a": 3.209451913833618,
"b": 3.9456260204315186,
"c": 15.321087837219238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | BeP2 | hard_negative | false | null | 0 | 0.561476 | 0.242093 | true | [
"metallic"
] | null |
mp-1271784 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.5,
0.75,
0.36981499195098877
],
[
0,
0.75,
0.13018499314785004
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.25,
0.8698149919509888
],
[
0.5,
0.25,
0.... | {
"a": 6.000709056854248,
"b": 6.1172590255737305,
"c": 7.995131015777588,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | Co3O4 | hard_negative | false | null | 0 | 0.030382 | -1.259956 | true | [
"oxide",
"metallic"
] | null |
mp-1271792 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.75,
0.42607250809669495
],
[
0,
0.75,
0.07392749935388565
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.25,
0.9260724782943726
],
[
0.5,
0.25,
0.5739275217... | {
"a": 6.0380682945251465,
"b": 6.370123863220215,
"c": 7.1611409187316895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | VO2 | general_inorganic | false | null | 1.088 | 0.13406 | -2.388408 | false | [
"oxide"
] | null |
mp-13270 | [
"Ca",
"Ag"
] | [
20,
20,
20,
20,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0,
0.75,
0.5462765693664551
],
[
0.5,
0.75,
0.9537234306335449
],
[
0.5,
0.25,
0.04627653956413269
],
[
0,
0.25,
0.4537234604358673
],
[
0,
0.44925522804260254,
0.8385594487190247
],
[
0.5,
0.05074476823210716,
0.661440551... | {
"a": 4.657343864440918,
"b": 7.238805294036865,
"c": 8.210460662841797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CaAg2 | hard_negative | false | null | 0 | 0 | -0.281141 | true | [
"metallic"
] | null |
mp-1387762 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
0.25,
0.38999900221824646
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.25,
0.11000099778175354
],
[
0,
0.75,
0.8899989724159241
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.75,
0.6100010275... | {
"a": 5.982264041900635,
"b": 6.180692195892334,
"c": 7.643641948699951,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | FeO2 | hard_negative | false | null | 0 | 0.374211 | -1.048365 | true | [
"oxide",
"metallic"
] | null |
mp-1389152 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
0.25,
0.38142699003219604
],
[
0.5,
0.75,
0.618573009967804
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0.75,
0.881426990032196
],
[
0,
0.25,
0.11857300251722336
],
[
0,
0,
0.5
],
[
0.5,
0,
... | {
"a": 5.763032913208008,
"b": 6.145182132720947,
"c": 7.852715969085693,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CrO2 | hard_negative | false | null | 0 | 0.16557 | -1.882131 | true | [
"oxide",
"metallic"
] | null |
mp-1436 | [
"Ag",
"Eu"
] | [
63,
63,
63,
63,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0,
0.75,
0.5444885492324829
],
[
0,
0.25,
0.4555114805698395
],
[
0.5,
0.25,
0.04448853060603142
],
[
0.5,
0.75,
0.9555114507675171
],
[
0,
0.9475240707397461,
0.1630515158176422
],
[
0,
0.05247592180967331,
0.836948513984... | {
"a": 4.773530006408691,
"b": 7.444833755493164,
"c": 8.212623596191406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | EuAg2 | hard_negative | false | null | 0 | 0 | -0.308942 | true | [
"metallic"
] | null |
mp-1444 | [
"Ca",
"Cd"
] | [
20,
20,
20,
20,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0,
0.25,
0.5414469242095947
],
[
0,
0.75,
0.45855310559272766
],
[
0.5,
0.75,
0.041446901857852936
],
[
0.5,
0.25,
0.9585530757904053
],
[
0,
0.452123761177063,
0.1645517498254776
],
[
0,
0.547876238822937,
0.8354482650756... | {
"a": 4.937866687774658,
"b": 7.5776753425598145,
"c": 8.395739555358887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CaCd2 | hard_negative | false | null | 0 | 0 | -0.305773 | true | [
"metallic"
] | null |
mp-1527 | [
"Cu",
"Tb"
] | [
65,
65,
65,
65,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.5,
0.75,
0.9566892981529236
],
[
0.5,
0.25,
0.043310731649398804
],
[
0,
0.25,
0.4566892683506012
],
[
0,
0.75,
0.5433107018470764
],
[
0,
0.5516776442527771,
0.16493235528469086
],
[
0,
0.4483223259449005,
0.83506762981... | {
"a": 4.291942596435547,
"b": 6.768115997314453,
"c": 7.25981330871582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TbCu2 | hard_negative | false | null | 0 | 0 | -0.266978 | true | [
"metallic"
] | null |
mp-16520 | [
"Al",
"Np"
] | [
93,
93,
93,
93,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0,
0.75,
0.8887346982955933
],
[
0.5,
0.75,
0.6112653017044067
],
[
0.5,
0.25,
0.38873472809791565
],
[
0,
0.25,
0.11126527935266495
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.25,
0.6140561103820801
],
... | {
"a": 4.418683052062988,
"b": 6.233517169952393,
"c": 13.738734245300293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | NpAl4 | hard_negative | false | null | 0 | 0 | -0.323541 | true | [
"metallic"
] | null |
mp-1725 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.5,
0.25,
0.9473162889480591
],
[
0.5,
0.75,
0.052683718502521515
],
[
0,
0.75,
0.4473162889480591
],
[
0,
0.25,
0.5526837110519409
],
[
0,
0.9358177185058594,
0.8365141153335571
],
[
0,
0.06418229639530182,
0.16348585486... | {
"a": 4.549251556396484,
"b": 7.343023300170898,
"c": 7.430732727050781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | CaZn2 | hard_negative | false | null | 0 | 0 | -0.302906 | true | [
"metallic"
] | null |
mp-1956 | [
"Ga",
"Tm"
] | [
69,
69,
69,
69,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
0.75,
0.5610391497612
],
[
0.5,
0.75,
0.9389608502388
],
[
0.5,
0.25,
0.061039168387651443
],
[
0,
0.25,
0.43896082043647766
],
[
0.5,
0.4486241936683655,
0.6603716015815735
],
[
0,
0.051375821232795715,
0.8396283984184... | {
"a": 4.165741443634033,
"b": 6.866215229034424,
"c": 8.094010353088379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TmGa2 | hard_negative | false | null | 0 | 0 | -0.680469 | true | [
"metallic"
] | null |
mp-2041 | [
"Zn",
"Ho"
] | [
67,
67,
67,
67,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
0.25,
0.4713614583015442
],
[
0,
0.75,
0.5286385416984558
],
[
0.5,
0.75,
0.9713614583015442
],
[
0.5,
0.25,
0.028638530522584915
],
[
0.5,
0.043201569467782974,
0.6660470366477966
],
[
0.5,
0.9567984342575073,
0.333952... | {
"a": 4.4307074546813965,
"b": 6.985243797302246,
"c": 7.489471435546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | HoZn2 | hard_negative | false | null | 0 | 0 | -0.388102 | true | [
"metallic"
] | null |
mp-22140 | [
"Pd",
"Pu"
] | [
94,
94,
94,
94,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.75,
0.8438699841499329
],
[
0.5,
0.25,
0.15613000094890594
],
[
0,
0.25,
0.34387001395225525
],
[
0,
0.75,
0.6561300158500671
],
[
0,
0.25,
0.886771023273468
],
[
0,
0.75,
0.11322899907827377
],
[
0.5,
0... | {
"a": 4.215571880340576,
"b": 4.9071478843688965,
"c": 6.781223773956299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PuPd | hard_negative | false | null | 0 | 0.386242 | 0.064069 | true | [
"metallic"
] | null |
mp-22141 | [
"In",
"Ba"
] | [
56,
56,
56,
56,
49,
49,
49,
49,
49,
49,
49,
49
] | 12 | 2 | [
[
0.5,
0.75,
0.9517204165458679
],
[
0.5,
0.25,
0.04827957972884178
],
[
0,
0.25,
0.4517204165458679
],
[
0,
0.75,
0.5482795834541321
],
[
0,
0.5684512853622437,
0.16051533818244934
],
[
0,
0.43154868483543396,
0.83948463201... | {
"a": 5.293990135192871,
"b": 8.632351875305176,
"c": 8.632742881774902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | BaIn2 | hard_negative | false | null | 0 | 0 | -0.476927 | true | [
"metallic"
] | null |
mp-22282 | [
"In",
"La"
] | [
57,
57,
57,
57,
49,
49,
49,
49,
49,
49,
49,
49
] | 12 | 2 | [
[
0.5,
0.25,
0.9404819011688232
],
[
0.5,
0.75,
0.05951806902885437
],
[
0,
0.75,
0.44048193097114563
],
[
0,
0.25,
0.5595180988311768
],
[
0,
0.05319313332438469,
0.15977223217487335
],
[
0,
0.9468068480491638,
0.8402277827... | {
"a": 4.782057762145996,
"b": 7.74049186706543,
"c": 9.224433898925781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | LaIn2 | hard_negative | false | null | 0 | 0 | -0.673356 | true | [
"metallic"
] | null |
mp-22317 | [
"Ga",
"Eu"
] | [
63,
63,
63,
63,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0.5,
0.75,
0.9555929899215698
],
[
0.5,
0.25,
0.044406991451978683
],
[
0,
0.25,
0.4555930197238922
],
[
0,
0.75,
0.5444070100784302
],
[
0,
0.938223123550415,
0.16100062429904938
],
[
0,
0.061776868999004364,
0.8389993906... | {
"a": 4.557394981384277,
"b": 7.554210186004639,
"c": 7.672766208648682,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | EuGa2 | hard_negative | false | null | 0 | 0.004437 | -0.631049 | true | [
"metallic"
] | null |
mp-22318 | [
"Al",
"Sr"
] | [
38,
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13
] | 12 | 2 | [
[
0.5,
0.05032946169376373,
0.25
],
[
0.5,
0.9496705532073975,
0.75
],
[
0,
0.5503294467926025,
0.75
],
[
0,
0.44967055320739746,
0.25
],
[
0,
0.8393694162368774,
0.4314623773097992
],
[
0,
0.16063055396080017,
0.56853765249... | {
"a": 4.808013439178467,
"b": 7.905308246612549,
"c": 7.921860694885254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | SrAl2 | hard_negative | false | null | 0 | 0 | -0.285075 | true | [
"metallic"
] | null |
mp-2315 | [
"B",
"Na"
] | [
11,
11,
11,
11,
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,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,... | 64 | 2 | [
[
0.5,
0.1617378443479538,
0.25
],
[
0.5,
0.838262140750885,
0.75
],
[
0,
0.661737859249115,
0.75
],
[
0,
0.3382621705532074,
0.25
],
[
0.5,
0.7557400465011597,
0.25
],
[
0.5,
0.24425995349884033,
0.75
],
[
0.5,
... | {
"a": 5.837080001831055,
"b": 8.427224159240723,
"c": 10.262571334838867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | NaB15 | hard_negative | false | null | 0 | 0 | -0.078711 | true | [
"metallic"
] | null |
mp-2338 | [
"Zn",
"Tb"
] | [
65,
65,
65,
65,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.5,
0.25,
0.9708000421524048
],
[
0.5,
0.75,
0.029199929907917976
],
[
0,
0.75,
0.4708000719547272
],
[
0,
0.25,
0.5291999578475952
],
[
0,
0.04557015374302864,
0.1658940464258194
],
[
0,
0.9544298648834229,
0.83410596847... | {
"a": 4.454771995544434,
"b": 7.091845512390137,
"c": 7.4841108322143555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TbZn2 | hard_negative | false | null | 0 | 0 | -0.446997 | true | [
"metallic"
] | null |
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