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-567687 | [
"Cr",
"I"
] | [
24,
24,
24,
24,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0,
0.20465299487113953,
0.12358599901199341
],
[
0.5,
0.2953470051288605,
0.6235859990119934
],
[
0.5,
0.7046530246734619,
0.12358599901199341
],
[
0,
0.7953469753265381,
0.6235859990119934
],
[
0.5,
0.29109901189804077,
0.243407994508743... | {
"a": 3.951162099838257,
"b": 8.041866302490234,
"c": 14.657471656799316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | CrI2 | hard_negative | false | null | 0 | 0.093785 | -0.548919 | true | [
"halide",
"metallic"
] | null |
mp-568856 | [
"Mn",
"As"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 2 | [
[
0,
0.17269699275493622,
0.10664299875497818
],
[
0.5,
0.05819699913263321,
0.8674219846725464
],
[
0.5,
0.46960899233818054,
0.18701300024986267
],
[
0,
0.23327699303627014,
0.8212100267410278
],
[
0,
0.37112000584602356,
0.02009199932217... | {
"a": 3.4287939071655273,
"b": 13.051750183105469,
"c": 12.87303352355957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Mn3As2 | hard_negative | false | null | 0 | 0.070171 | -0.141885 | true | [
"metallic"
] | null |
mp-569727 | [
"Pd",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 32 | 2 | [
[
0.6229689717292786,
0.7695389986038208,
0.2792699933052063
],
[
0.1227250024676323,
0,
0.9936630129814148
],
[
0.6229689717292786,
0.2304610013961792,
0.2792699933052063
],
[
0.37703099846839905,
0.7695389986038208,
0.7792699933052063
],
[
0.3670... | {
"a": 7.2921462059021,
"b": 8.931785583496094,
"c": 10.799367904663086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | BiPd | hard_negative | false | null | 0 | 0.010699 | -0.288759 | true | [
"metallic"
] | null |
mp-570044 | [
"Nb",
"I"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40 | 2 | [
[
0.2125972956418991,
0.12385430932044983,
0.6229082942008972
],
[
0.2874026894569397,
0.37614569067955017,
0.12290827184915543
],
[
0.7874026894569397,
0.12385430932044983,
0.6229082942008972
],
[
0.7125973105430603,
0.37614569067955017,
0.122908271849155... | {
"a": 7.804720878601074,
"b": 13.746211051940918,
"c": 14.480612754821777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | NbI4 | general_inorganic | false | null | 0.4775 | 0 | -0.766925 | false | [
"halide"
] | null |
mp-571636 | [
"Cl",
"In"
] | [
49,
49,
49,
49,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0.6136209964752197,
0.25009700655937195
],
[
0.5,
0.8863790035247803,
0.7500969767570496
],
[
0.5,
0.11362099647521973,
0.25009700655937195
],
[
0,
0.3863790035247803,
0.7500969767570496
],
[
0,
0.8444610238075256,
0.2659029960632324
... | {
"a": 4.411436080932617,
"b": 12.439875602722168,
"c": 4.5441460609436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | InCl | general_inorganic | false | null | 1.4018 | 0.001646 | -0.90903 | false | [
"halide"
] | null |
mp-607960 | [
"Pd",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
... | 140 | 2 | [
[
0.6271877288818359,
0.1725548356771469,
0.022308360785245895
],
[
0.37832653522491455,
0.6820674538612366,
0.15923042595386505
],
[
0.256731778383255,
0.8734139800071716,
0.5934073328971863
],
[
0.6050171852111816,
0.6793063282966614,
0.21346400678157806... | {
"a": 9.81628131866455,
"b": 13.972306251525879,
"c": 39.20180130004883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Cd27Pd8 | hard_negative | false | null | 0 | 0.207408 | 0.013126 | true | [
"metallic"
] | null |
mp-632229 | [
"H",
"Br"
] | [
1,
1,
1,
1,
35,
35,
35,
35
] | 8 | 2 | [
[
0.5559297800064087,
0.5,
0.6817123889923096
],
[
0.4440702199935913,
0.5,
0.18171237409114838
],
[
0.05592978000640869,
0,
0.6817123889923096
],
[
0.9440702199935913,
0,
0.18171237409114838
],
[
0.7486340403556824,
0.5,
0.4972876310348511... | {
"a": 5.4088616371154785,
"b": 6.507848739624023,
"c": 5.452306270599365,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | HBr | general_inorganic | false | null | 4.681 | 0 | -0.517332 | false | [
"halide"
] | null |
mp-632296 | [
"H",
"F"
] | [
1,
1,
1,
1,
9,
9,
9,
9
] | 8 | 2 | [
[
0.5,
0.9477689862251282,
0.4557639956474304
],
[
0.5,
0.05223099887371063,
0.9557639956474304
],
[
0,
0.4477689862251282,
0.4557639956474304
],
[
0,
0.5522310137748718,
0.9557639956474304
],
[
0.5,
0.7530859708786011,
0.3822360038757324
... | {
"a": 3.3375399112701416,
"b": 4.46398401260376,
"c": 5.180960178375244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | HF | general_inorganic | false | null | 6.8835 | 0.030579 | -1.692675 | false | [
"halide"
] | null |
mp-673658 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.7679014801979065,
0.2018975019454956,
0.4308609962463379
],
[
0.2320985049009323,
0.2018975019454956,
0.4308609962463379
],
[
0.5,
0.17744700610637665,
0.10183600336313248
],
[
0,
0.450111985206604,
0.02339700050652027
],
[
0.5,
0.049887999... | {
"a": 4.087277889251709,
"b": 9.134222030639648,
"c": 5.502293109893799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | H2O | general_inorganic | false | null | 5.0695 | 0.102452 | -1.177551 | false | [
"oxide"
] | null |
mp-685146 | [
"Cd",
"Te"
] | [
48,
48,
48,
48,
52,
52,
52,
52
] | 8 | 2 | [
[
0.5,
0.6515269875526428,
0.9998270273208618
],
[
0.5,
0.3484730124473572,
0.49982699751853943
],
[
0,
0.15152700245380402,
0.9998270273208618
],
[
0,
0.8484730124473572,
0.49982699751853943
],
[
0.5,
0.3178099989891052,
0.8751729726791382... | {
"a": 4.7210822105407715,
"b": 8.07229995727539,
"c": 7.636902809143066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | CdTe | general_inorganic | false | null | 0.6234 | 0.008631 | -0.552109 | false | null | null |
mp-717 | [
"B",
"O"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.3405556082725525,
0.665004312992096,
0.432205468416214
],
[
0.6594443917274475,
0.33499565720558167,
0.9322054982185364
],
[
0.6594443917274475,
0.665004312992096,
0.9322054982185364
],
[
0.3405556082725525,
0.33499565720558167,
0.432205468416214
],
... | {
"a": 4.618449687957764,
"b": 7.817306041717529,
"c": 4.133428573608398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | B2O3 | general_inorganic | false | null | 8.3751 | 0.005631 | -2.792425 | false | [
"oxide"
] | null |
mp-726658 | [
"N",
"F"
] | [
7,
7,
7,
7,
9,
9,
9,
9
] | 8 | 2 | [
[
0.5,
0.16546399891376495,
0.19743600487709045
],
[
0,
0.33453598618507385,
0.6974359750747681
],
[
0,
0.6654639840126038,
0.19743600487709045
],
[
0.5,
0.8345360159873962,
0.6974359750747681
],
[
0.5,
0.1650409996509552,
0.427563995122909... | {
"a": 4.471586227416992,
"b": 7.981356143951416,
"c": 5.792211055755615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | NF | hard_negative | false | null | 0 | 1.140219 | 0.890985 | true | [
"halide",
"metallic"
] | null |
mp-7446 | [
"S",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.5,
0.9216195940971375,
0.190482497215271
],
[
0.5,
0.07838041335344315,
0.690482497215271
],
[
0.5,
0.39358508586883545,
0.46114876866340637
],
[
0.5,
0.6064149141311646,
0.9611487984657288
],
[
0,
0.42161959409713745,
0.190482497215271... | {
"a": 7.470727920532227,
"b": 10.597075462341309,
"c": 7.746305465698242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Rb2S3 | general_inorganic | false | null | 1.3433 | 0 | -1.086622 | false | [
"sulfide"
] | null |
mp-7447 | [
"Se",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.5,
0.08395049721002579,
0.3255697786808014
],
[
0.5,
0.9160494804382324,
0.8255698084831238
],
[
0.5,
0.5982221961021423,
0.04876875877380371
],
[
0.5,
0.4017777740955353,
0.5487687587738037
],
[
0,
0.5839505195617676,
0.325569778680801... | {
"a": 7.817770481109619,
"b": 11.037405967712402,
"c": 7.9820075035095215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Rb2Se3 | general_inorganic | false | null | 0.6812 | 0 | -1.080183 | false | null | null |
mp-7449 | [
"Se",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.5,
0.9195297360420227,
0.1799575239419937
],
[
0.5,
0.08047027885913849,
0.6799575090408325
],
[
0.5,
0.40233299136161804,
0.45720118284225464
],
[
0.5,
0.5976669788360596,
0.9572011828422546
],
[
0,
0.4195297062397003,
0.17995752394199... | {
"a": 8.021679878234863,
"b": 11.650277137756348,
"c": 8.38335132598877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Cs2Se3 | general_inorganic | false | null | 0.7396 | 0 | -0.984031 | false | null | null |
mp-754401 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.33951711654663086,
0.33184608817100525,
0.9317722320556641
],
[
0.8395171165466309,
0.16815389692783356,
0.9317722320556641
],
[
0.6604828834533691,
0.33184608817100525,
0.43177223205566406
],
[
0.16048288345336914,
0.16815389692783356,
0.4317722320556... | {
"a": 5.504336833953857,
"b": 9.671116828918457,
"c": 4.924532890319824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Al2O3 | general_inorganic | false | null | 4.2347 | 0.095124 | -3.331427 | false | [
"oxide"
] | null |
mp-7667 | [
"S",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.5,
0.9190983772277832,
0.34301453828811646
],
[
0.5,
0.0809016227722168,
0.8430145382881165
],
[
0.5,
0.39420491456985474,
0.6125882267951965
],
[
0.5,
0.6057950854301453,
0.11258821189403534
],
[
0,
0.4190983772277832,
0.34301453828811... | {
"a": 7.280336380004883,
"b": 10.092610359191895,
"c": 7.414684295654297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | K2S3 | general_inorganic | false | null | 1.2855 | 0 | -0.945075 | false | [
"sulfide"
] | null |
mp-7670 | [
"K",
"Se"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.5,
0.4014628231525421,
0.37164735794067383
],
[
0.5,
0.5985372066497803,
0.8716473579406738
],
[
0.5,
0.913421094417572,
0.6497586965560913
],
[
0.5,
0.08657892793416977,
0.14975866675376892
],
[
0,
0.9014627933502197,
0.371647357940673... | {
"a": 7.666399955749512,
"b": 10.525978088378906,
"c": 7.690229415893555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | K2Se3 | general_inorganic | false | null | 0.644 | 0 | -1.073891 | false | null | null |
mp-8073 | [
"As",
"Pd"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
0,
0.20053540170192719,
0.768709659576416
],
[
0.5,
0.299464613199234,
0.2687096893787384
],
[
0.5,
0.05859190970659256,
0.30176904797554016
],
[
0,
0.44140809774398804,
0.8017690777778625
],
[
0.5,
0.7005354166030884,
0.768709659576416
... | {
"a": 3.4012515544891357,
"b": 16.873985290527344,
"c": 6.56825065612793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | AsPd2 | hard_negative | false | null | 0 | 0 | -0.371113 | true | [
"metallic"
] | null |
mp-1008823 | [
"N",
"Os"
] | [
76,
76,
7,
7,
7,
7
] | 6 | 2 | [
[
0.5,
0.1861010044813156,
0.5
],
[
0,
0.6861010193824768,
0.5
],
[
0.5,
0.49029800295829773,
0.18663600087165833
],
[
0.5,
0.49029800295829773,
0.8133640289306641
],
[
0,
0.9902979731559753,
0.18663600087165833
],
[
0,
0.990297... | {
"a": 2.7433159351348877,
"b": 5.825047969818115,
"c": 3.676724910736084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | OsN2 | hard_negative | false | null | 0 | 0.645282 | 0.645282 | true | [
"metallic"
] | null |
mp-1022963 | [
"O",
"Ir"
] | [
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.2530508041381836,
0.24388520419597626,
0.5
],
[
0.7469491958618164,
0.24388520419597626,
0.5
],
[
0.7530508041381836,
0.7438852190971375,
0.5
],
[
0.2469491958618164,
0.7438852190971375,
0.5
],
[
0.5,
0.6751562356948853,
0.5
],
[
... | {
"a": 7.266977787017822,
"b": 7.310891628265381,
"c": 3.7240915298461914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | IrO3 | hard_negative | false | null | 0 | 0.043844 | -0.938354 | true | [
"oxide",
"metallic"
] | null |
mp-1038759 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
83,
83,
83,
83
] | 12 | 2 | [
[
0.5,
0.5059201121330261,
0
],
[
0,
0.6626642942428589,
0
],
[
0.5,
0.8309584856033325,
0
],
[
0,
0.5555331707000732,
0.5
],
[
0,
0.005920100025832653,
0
],
[
0.5,
0.16266430914402008,
0
],
[
0,
0.33095848560333... | {
"a": 3.404985189437866,
"b": 17.360347747802734,
"c": 5.2851104736328125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg2Bi | general_inorganic | false | null | 0.8771 | 0.13563 | -0.013259 | false | null | null |
mp-1038760 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9974977374076843,
0
],
[
0,
0.6693416833877563,
0
],
[
0.5,
0.8342413902282715,
0
],
[
0,
0.5551937818527222,
0.5
],
[
0.5,
0.49749770760536194,
0
],
[
0.5,
0.16934169828891754,
0
],
[
0,
0.334241360425949... | {
"a": 3.771223545074463,
"b": 19.221805572509766,
"c": 5.875339984893799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Ca2Mg | general_inorganic | false | null | 0.393 | 0.091531 | 0.032782 | false | null | null |
mp-1038761 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0,
0.6645714044570923,
0
],
[
0,
0.5602271556854248,
0.5
],
[
0.5,
0.7137181162834167,
0.5
],
[
0.5,
0.16457141935825348,
0
],
[
0.5,
0.06022714078426361,
0.5
],
[
0,
0.21371811628341675,
0.5
],
[
0.5,
0.518029... | {
"a": 3.5429258346557617,
"b": 17.73861312866211,
"c": 5.332016468048096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgBi | general_inorganic | false | null | 0.3358 | 0.132058 | -0.01683 | false | null | null |
mp-1038944 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0,
0.6674776077270508,
0
],
[
0,
0.5504944920539856,
0.5
],
[
0.5,
0.7248218655586243,
0.5
],
[
0.5,
0.1674775928258896,
0
],
[
0.5,
0.05049452185630798,
0.5
],
[
0,
0.22482186555862427,
0.5
],
[
0.5,
0.5032890... | {
"a": 3.2183291912078857,
"b": 15.803415298461914,
"c": 5.048369884490967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgCd | general_inorganic | false | null | 0.6278 | 0.060028 | -0.034604 | false | null | null |
mp-1038953 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.17939627170562744,
0
],
[
0.5,
0.3779112994670868,
0.5
],
[
0,
0.1891535371541977,
0.5
],
[
0,
0.6793962717056274,
0
],
[
0,
0.8779112696647644,
0.5
],
[
0.5,
0.6891535520553589,
0.5
],
[
0,
0.0160533506... | {
"a": 5.505397796630859,
"b": 12.428914070129395,
"c": 5.493885040283203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CaMg | general_inorganic | false | null | 0.1582 | 0.067833 | -0.02029 | false | null | null |
mp-1038987 | [
"Mg",
"Ca"
] | [
20,
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.7206240892410278,
0
],
[
0,
0.22062410414218903,
0
],
[
0.5,
0.5018453598022461,
0.5
],
[
0,
0.6599111557006836,
0.5
],
[
0.5,
0.8379248976707458,
0.5
],
[
0,
0.8952513337135315,
0
],
[
0,
0.551110208034... | {
"a": 3.418626070022583,
"b": 17.28399085998535,
"c": 5.259201526641846,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CaMg5 | general_inorganic | false | null | 0.7155 | 0.08761 | 0.028861 | false | null | null |
mp-1039049 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.8240207433700562,
0
],
[
0,
0.7719157338142395,
0.5
],
[
0.5,
0.6279054880142212,
0.5
],
[
0,
0.32402074337005615,
0
],
[
0.5,
0.2719157338142395,
0.5
],
[
0,
0.12790547311306,
0.5
],
[
0.5,
0.5026459097... | {
"a": 3.2373080253601074,
"b": 17.377628326416016,
"c": 5.587238311767578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CeMg | hard_negative | false | null | 0.0282 | 0.076128 | 0.039736 | false | null | null |
mp-1039441 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.8937050700187683,
0.5
],
[
0.5,
0.7112953066825867,
0.5
],
[
0.5,
0.3937050402164459,
0.5
],
[
0,
0.21129532158374786,
0.5
],
[
0.5,
0.5119526386260986,
0
],
[
0,
0.6620246171951294,
0
],
[
0.5,
0.83151650... | {
"a": 3.6766908168792725,
"b": 17.787765502929688,
"c": 5.405540943145752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CaMg2 | general_inorganic | false | null | 0.2864 | 0.142272 | 0.024774 | false | null | null |
mp-1039543 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48
] | 12 | 2 | [
[
0,
0.889813244342804,
0.5
],
[
0.5,
0.7186382412910461,
0.5
],
[
0.5,
0.38981324434280396,
0.5
],
[
0,
0.21863822638988495,
0.5
],
[
0,
0.9998154044151306,
0
],
[
0,
0.6684483885765076,
0
],
[
0.5,
0.8332313895... | {
"a": 3.2051501274108887,
"b": 16.02517318725586,
"c": 4.976761817932129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgCd2 | general_inorganic | false | null | 0.9749 | 0.048346 | -0.014742 | false | null | null |
mp-1039565 | [
"Mg",
"Ce"
] | [
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.7250776886940002,
0.5
],
[
0,
0.22507765889167786,
0.5
],
[
0,
0.9996837973594666,
0
],
[
0,
0.6551823616027832,
0
],
[
0.5,
0.8364986181259155,
0
],
[
0,
0.5543636083602905,
0.5
],
[
0,
0.89586091041564... | {
"a": 3.0921084880828857,
"b": 17.958398818969727,
"c": 5.245755195617676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CeMg5 | general_inorganic | false | null | 0.2347 | 0.068633 | 0.023263 | false | null | null |
mp-1062842 | [
"F",
"Mg"
] | [
12,
12,
9,
9,
9,
9
] | 6 | 2 | [
[
0.5,
0.5128819942474365,
0.5
],
[
0,
0.012881999835371971,
0.5
],
[
0,
0.5622389912605286,
0
],
[
0.5,
0.7998784780502319,
0.5
],
[
0.5,
0.06223899871110916,
0
],
[
0,
0.2998785078525543,
0.5
]
] | {
"a": 2.830717086791992,
"b": 6.9912638664245605,
"c": 3.2448549270629883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgF2 | hard_negative | false | null | 0 | 0.263649 | -3.560392 | true | [
"halide",
"metallic"
] | null |
mp-1065146 | [
"Si",
"Ti"
] | [
22,
22,
14,
14
] | 4 | 2 | [
[
0.5,
0.5448359847068787,
0
],
[
0,
0.044835999608039856,
0
],
[
0.5,
0.05666400119662285,
0.5
],
[
0,
0.556663990020752,
0.5
]
] | {
"a": 3.613394021987915,
"b": 4.278962135314941,
"c": 3.7989490032196045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | TiSi | hard_negative | false | null | 0 | 0.241115 | -0.54425 | true | [
"metallic"
] | null |
mp-1078505 | [
"Sn",
"Dy"
] | [
66,
66,
66,
66,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0.5168529748916626,
0.5
],
[
0,
0.786761999130249,
0
],
[
0.5,
0.016852999106049538,
0.5
],
[
0.5,
0.286761999130249,
0
],
[
0,
0.8998640179634094,
0.5
],
[
0.5,
0.7715219855308533,
0.5
],
[
0.5,
0.635803997... | {
"a": 4.411942005157471,
"b": 22.146102905273438,
"c": 4.452267169952393,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | DySn3 | hard_negative | false | null | 0 | 0.097739 | -0.356765 | true | [
"metallic"
] | null |
mp-1078819 | [
"Sn",
"Tm"
] | [
69,
69,
69,
69,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0.5178710222244263,
0.5
],
[
0,
0.7871350049972534,
0
],
[
0.5,
0.01787099987268448,
0.5
],
[
0.5,
0.2871350049972534,
0
],
[
0,
0.90105801820755,
0.5
],
[
0.5,
0.7718909978866577,
0.5
],
[
0.5,
0.6352869868... | {
"a": 4.410627841949463,
"b": 22.020038604736328,
"c": 4.427041053771973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | TmSn3 | hard_negative | false | null | 0 | 0.085843 | -0.316774 | true | [
"metallic"
] | null |
mp-1079101 | [
"S",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.2747575044631958,
0.027881499379873276,
0
],
[
0.7252424955368042,
0.027881499379873276,
0
],
[
0.5,
0.27645400166511536,
0.5
],
[
0.5,
0.7643870115280151,
0
],
[
0.7747575044631958,
0.5278815031051636,
0
],
[
0.2252424955368042... | {
"a": 9.979001998901367,
"b": 12.653468132019043,
"c": 3.996073007583618,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | PbS | general_inorganic | false | null | 0.9605 | 0.194616 | -0.589435 | false | [
"sulfide"
] | null |
mp-1079474 | [
"Sn",
"Er"
] | [
68,
68,
68,
68,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0.5,
0.9816529750823975,
0.5
],
[
0.5,
0.7143170237541199,
0
],
[
0,
0.48165300488471985,
0.5
],
[
0,
0.21431699395179749,
0
],
[
0.5,
0.5988699793815613,
0.5
],
[
0,
0.7272539734840393,
0.5
],
[
0,
0.863578975... | {
"a": 4.408736228942871,
"b": 22.077102661132812,
"c": 4.448884963989258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | ErSn3 | hard_negative | false | null | 0 | 0.087702 | -0.332276 | true | [
"metallic"
] | null |
mp-1080069 | [
"Sn",
"Tb"
] | [
65,
65,
65,
65,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0.5173299908638,
0.5
],
[
0,
0.7862740159034729,
0
],
[
0.5,
0.017330000177025795,
0.5
],
[
0.5,
0.2862739861011505,
0
],
[
0,
0.8999490141868591,
0.5
],
[
0.5,
0.7721279859542847,
0.5
],
[
0.5,
0.6367170214... | {
"a": 4.436826229095459,
"b": 22.20479965209961,
"c": 4.465981960296631,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | TbSn3 | hard_negative | false | null | 0 | 0.089988 | -0.369805 | true | [
"metallic"
] | null |
mp-1080522 | [
"Y",
"Sn"
] | [
39,
39,
39,
39,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0.4834060072898865,
0.5
],
[
0,
0.21169699728488922,
0
],
[
0.5,
0.9834060072898865,
0.5
],
[
0.5,
0.711696982383728,
0
],
[
0,
0.09990300238132477,
0.5
],
[
0.5,
0.22992299497127533,
0.5
],
[
0.5,
0.3652429... | {
"a": 4.452754020690918,
"b": 22.27515983581543,
"c": 4.439550876617432,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | YSn3 | hard_negative | false | null | 0 | 0.083411 | -0.363508 | true | [
"metallic"
] | null |
mp-1080577 | [
"Sn",
"Ho"
] | [
67,
67,
67,
67,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0.5177779793739319,
0.5
],
[
0,
0.7866050004959106,
0
],
[
0.5,
0.017777999863028526,
0.5
],
[
0.5,
0.28660500049591064,
0
],
[
0,
0.9007470011711121,
0.5
],
[
0.5,
0.7723240256309509,
0.5
],
[
0.5,
0.636161... | {
"a": 4.423195838928223,
"b": 22.123769760131836,
"c": 4.432158946990967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | HoSn3 | hard_negative | false | null | 0 | 0.088447 | -0.34277 | true | [
"metallic"
] | null |
mp-1094173 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6789659857749939,
0.3226499855518341,
0
],
[
0.1789660006761551,
0.1773499995470047,
0
],
[
0.9741899967193604,
0,
0.5
],
[
0.1789660006761551,
0.8226500153541565,
0
],
[
0.6789659857749939,
0.6773499846458435,
0
],
[
0.47418999... | {
"a": 6.075801849365234,
"b": 10.642813682556152,
"c": 5.651000022888184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | LaMg | hard_negative | false | null | 0 | 0.107425 | 0.006621 | true | [
"metallic"
] | null |
mp-1094191 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
0.895226001739502,
0.5
],
[
0.5,
0.7158640027046204,
0.5
],
[
0.5,
0.39522600173950195,
0.5
],
[
0,
0.21586400270462036,
0.5
],
[
0.5,
0.5060740113258362,
0
],
[
0,
0.6606090068817139,
0
],
[
0.5,
0.83236497... | {
"a": 2.9708778858184814,
"b": 15.209595680236816,
"c": 4.6164631843566895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgZn2 | hard_negative | false | null | 0 | 0.109511 | -0.021119 | true | [
"metallic"
] | null |
mp-1094200 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.6674280166625977,
0
],
[
0,
0.8886799812316895,
0.5
],
[
0,
0.5544620156288147,
0.5
],
[
0.5,
0.16742800176143646,
0
],
[
0.5,
0.38868001103401184,
0.5
],
[
0.5,
0.0544620007276535,
0.5
],
[
0.5,
0.5061399... | {
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"b": 16.81709861755371,
"c": 5.275666236877441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgSn | hard_negative | false | null | 0 | 0.130514 | 0.00519 | true | [
"metallic"
] | null |
mp-1094205 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
50,
50
] | 12 | 2 | [
[
0,
0.9994590282440186,
0
],
[
0,
0.6669650077819824,
0
],
[
0.5,
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0
],
[
0,
0.8891379833221436,
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],
[
0,
0.5541110038757324,
0.5
],
[
0.5,
0.49945899844169617,
0
],
[
0.5,
0.16696499288082... | {
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"c": 5.0547990798950195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Sn | hard_negative | false | null | 0 | 0.078057 | -0.005493 | true | [
"metallic"
] | null |
mp-1094231 | [
"Mg",
"Sn"
] | [
12,
12,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.5,
0.7225450277328491,
0.5
],
[
0,
0.22254499793052673,
0.5
],
[
0.5,
0.5004519820213318,
0
],
[
0,
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0
],
[
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0
],
[
0,
0.8846549987792969,
0.5
],
[
0,
0.558399975299... | {
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"c": 5.5135111808776855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgSn5 | hard_negative | false | null | 0 | 0.114355 | 0.072581 | true | [
"metallic"
] | null |
mp-1094234 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0.8884530067443848,
0.5
],
[
0.5,
0.7226300239562988,
0.5
],
[
0.5,
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0.5
],
[
0,
0.22262999415397644,
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],
[
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0.9978299736976624,
0
],
[
0,
0.6698870062828064,
0
],
[
0.5,
0.832737982... | {
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"c": 5.211728096008301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgSn2 | hard_negative | false | null | 0 | 0.107459 | 0.02391 | true | [
"metallic"
] | null |
mp-1094237 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
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0.09809350222349167,
0
],
[
0.7506099939346313,
0,
0.5
],
[
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0.5
],
[
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0.10168150067329407,
0.5
],
[
0.385080486536026,
0.40190649032592773,
0
],
[
0.3... | {
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"b": 15.301309585571289,
"c": 5.464418888092041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | ZrSn | hard_negative | false | null | 0 | 0.313006 | -0.289138 | true | [
"metallic"
] | null |
mp-1094287 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.7208750247955322,
0
],
[
0,
0.22087499499320984,
0
],
[
0.5,
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],
[
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],
[
0.5,
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0.5
],
[
0,
0.9000980257987976,
0
],
[
0,
0.544999003410... | {
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"b": 17.90852928161621,
"c": 5.315713882446289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | SrMg5 | hard_negative | false | null | 0 | 0.122299 | 0.064303 | true | [
"metallic"
] | null |
mp-1094299 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
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0,
0
],
[
0.37866199016571045,
0.6838449835777283,
0.5
],
[
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0.5
],
[
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0.5,
0
],
[
0.8786619901657104,
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0.5
],
[
0.8786619901657104... | {
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"b": 10.826339721679688,
"c": 5.8722710609436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | SrMg | hard_negative | false | null | 0 | 0.091435 | 0.023814 | true | [
"metallic"
] | null |
mp-1094311 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.8996400237083435,
0.5
],
[
0.5,
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0.5
],
[
0.5,
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[
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0
],
[
0,
0.6512050032615662,
0
],
[
0.5,
0.831798017... | {
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"c": 5.484870910644531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | SrMg2 | hard_negative | false | null | 0 | 0.202257 | 0.112095 | true | [
"metallic"
] | null |
mp-1094313 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9961280226707458,
0
],
[
0,
0.6728619933128357,
0
],
[
0.5,
0.835444986820221,
0
],
[
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],
[
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0
],
[
0.5,
0.1728619933128357,
0
],
[
0,
0.33544498682022095,... | {
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"b": 20.206762313842773,
"c": 6.190851211547852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Sr2Mg | hard_negative | false | null | 0 | 0.172895 | 0.127815 | true | [
"metallic"
] | null |
mp-1094340 | [
"Mg",
"Ti"
] | [
12,
12,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0.5,
0.7240340113639832,
0.5
],
[
0,
0.22403399646282196,
0.5
],
[
0,
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0
],
[
0,
0.6621590256690979,
0
],
[
0.5,
0.8379300236701965,
0
],
[
0,
0.8915200233459473,
0.5
],
[
0,
0.55134701728820... | {
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"b": 15.317166328430176,
"c": 4.820528030395508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgTi5 | hard_negative | false | null | 0 | 0.098693 | 0.098693 | true | [
"metallic"
] | null |
mp-1094345 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0,
0.6635770201683044,
0
],
[
0,
0.8901950120925903,
0.5
],
[
0.5,
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],
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0
],
[
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0.5
],
[
0,
0.2238450050354004,
0.5
],
[
0,
0.994982004... | {
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"b": 15.940117835998535,
"c": 4.884232044219971,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgTi | hard_negative | false | null | 0 | 0.194422 | 0.194422 | true | [
"metallic"
] | null |
mp-1094357 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 20 | 2 | [
[
0.7963619828224182,
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0
],
[
0.6361979842185974,
0.30279800295829773,
0.5
],
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],
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0
],
[
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0.5
],
[
0.2... | {
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"b": 15.329374313354492,
"c": 4.8736348152160645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgTi | hard_negative | false | null | 0 | 0.179092 | 0.179092 | true | [
"metallic"
] | null |
mp-1094361 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22
] | 12 | 2 | [
[
0,
0.9951890110969543,
0
],
[
0,
0.671235978603363,
0
],
[
0.5,
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0
],
[
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0.5
],
[
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0
],
[
0.5,
0.17123599350452423,
0
],
[
0,
0.331712007522583,
... | {
"a": 3.0095059871673584,
"b": 16.221345901489258,
"c": 5.062991142272949,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg2Ti | hard_negative | false | null | 0 | 0.157375 | 0.157375 | true | [
"metallic"
] | null |
mp-1094366 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22
] | 12 | 2 | [
[
0.5,
0.5003470182418823,
0.5
],
[
0,
0.670058012008667,
0.5
],
[
0.5,
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0.5
],
[
0,
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0
],
[
0,
0.5600289702415466,
0
],
[
0,
0.00034699999378062785,
0.5
],
[
0.5,
0.170057997... | {
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"b": 16.46512794494629,
"c": 5.1038970947265625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Ti | hard_negative | false | null | 0 | 0.123618 | 0.123618 | true | [
"metallic"
] | null |
mp-1094375 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
12,
12
] | 12 | 2 | [
[
0,
0.9994821548461914,
0
],
[
0,
0.6705577373504639,
0
],
[
0.5,
0.8325902223587036,
0
],
[
0,
0.8855245113372803,
0.5
],
[
0,
0.5558229684829712,
0.5
],
[
0.5,
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0
],
[
0.5,
0.170557752251625... | {
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"b": 18.383085250854492,
"c": 5.789026260375977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Y5Mg | hard_negative | false | null | 0 | 0.087473 | 0.06268 | true | [
"metallic"
] | null |
mp-1094380 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 12 | 2 | [
[
0,
0.8908640146255493,
0.5
],
[
0.5,
0.7225180268287659,
0.5
],
[
0.5,
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0.5
],
[
0,
0.22251799702644348,
0.5
],
[
0.5,
0.5026919841766357,
0
],
[
0,
0.6626390218734741,
0
],
[
0.5,
0.83485299... | {
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"b": 15.496722221374512,
"c": 4.979528903961182,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgTi2 | hard_negative | false | null | 0 | 0.197039 | 0.197039 | true | [
"metallic"
] | null |
mp-1094407 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.5092960000038147,
0
],
[
0.5,
0.8288819789886475,
0
],
[
0,
0.8878700137138367,
0.5
],
[
0,
0.009296000003814697,
0
],
[
0,
0.32888200879096985,
0
],
[
0.5,
0.38787001371383667,
0.5
],
[
0,
0.66717898845... | {
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"b": 17.217870712280273,
"c": 5.453056812286377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | YMg | hard_negative | false | null | 0 | 0.105191 | 0.030814 | true | [
"metallic"
] | null |
mp-1094409 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
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0.5
],
[
0,
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0.5
],
[
0,
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0.5
],
[
0.5,
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],
[
0.5,
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0
],
[
0,
0.6663179993629456,
0
],
[
0.5,
0.83151799... | {
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"b": 17.493633270263672,
"c": 5.450520038604736,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | YMg2 | hard_negative | false | null | 0 | 0.114863 | 0.051739 | true | [
"metallic"
] | null |
mp-1094434 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30
] | 12 | 2 | [
[
0,
0.9985507726669312,
0.5
],
[
0,
0.6714745163917542,
0.5
],
[
0.5,
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0.5
],
[
0,
0.5620981454849243,
0
],
[
0,
0.8802116513252258,
0
],
[
0.5,
0.49855077266693115,
0.5
],
[
0.5,
0.1714745163... | {
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"b": 15.865670204162598,
"c": 4.960132598876953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Zn | hard_negative | false | null | 0 | 0.030903 | -0.004515 | true | [
"metallic"
] | null |
mp-1094465 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30
] | 12 | 2 | [
[
0,
0.9972299933433533,
0
],
[
0,
0.669284999370575,
0
],
[
0.5,
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0
],
[
0,
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0.5
],
[
0.5,
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0
],
[
0.5,
0.16928499937057495,
0
],
[
0,
0.3335239887237549... | {
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"b": 15.852972030639648,
"c": 4.855971813201904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg2Zn | hard_negative | false | null | 0 | 0.077192 | 0.006356 | true | [
"metallic"
] | null |
mp-1094474 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.5,
0.5017139911651611,
0
],
[
0.5,
0.8269510269165039,
0
],
[
0,
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0.5
],
[
0,
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0
],
[
0,
0.3269509971141815,
0
],
[
0.5,
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0.5
],
[
0,
0.66675901412... | {
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"b": 15.175760269165039,
"c": 4.800303936004639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgZn | hard_negative | false | null | 0 | 0.101199 | -0.005055 | true | [
"metallic"
] | null |
mp-1094482 | [
"Mg",
"Y"
] | [
39,
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
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0
],
[
0,
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0
],
[
0.5,
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],
[
0,
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0.5
],
[
0.5,
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0.5
],
[
0,
0.893532931804657,
0
],
[
0,
0.5528008937835... | {
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"b": 17.024995803833008,
"c": 5.256535530090332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | YMg5 | hard_negative | false | null | 0 | 0.058013 | 0.019682 | true | [
"metallic"
] | null |
mp-1094484 | [
"Mg",
"Zn"
] | [
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 12 | 2 | [
[
0.5,
0.7220421433448792,
0.5
],
[
0,
0.22204214334487915,
0.5
],
[
0,
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0
],
[
0,
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0
],
[
0.5,
0.8362063765525818,
0
],
[
0,
0.8940691351890564,
0.5
],
[
0,
0.55278432369232... | {
"a": 2.827446222305298,
"b": 14.353068351745605,
"c": 4.4862446784973145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgZn5 | hard_negative | false | null | 0 | 0.044126 | -0.023193 | true | [
"metallic"
] | null |
mp-1094512 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5,
0.5026879906654358,
0
],
[
0,
0.6637679934501648,
0
],
[
0.5,
0.8304319977760315,
0
],
[
0,
0.556473970413208,
0.5
],
[
0,
0.002687999978661537,
0
],
[
0.5,
0.1637679934501648,
0
],
[
0,
0.3304319977760315... | {
"a": 3.298962116241455,
"b": 18.005760192871094,
"c": 4.909574031829834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg2Sb | hard_negative | false | null | 0 | 0.184875 | -0.171901 | true | [
"metallic"
] | null |
mp-1094522 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9966740012168884,
0.5
],
[
0,
0.6691399812698364,
0.5
],
[
0.5,
0.8355380296707153,
0.5
],
[
0,
0.5524659752845764,
0
],
[
0.5,
0.4966740012168884,
0.5
],
[
0.5,
0.16913999617099762,
0.5
],
[
0,
0.33553799... | {
"a": 3.5124459266662598,
"b": 18.257369995117188,
"c": 5.607837200164795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Y2Mg | hard_negative | false | null | 0 | 0.141782 | 0.092197 | true | [
"metallic"
] | null |
mp-1094525 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50
] | 12 | 2 | [
[
0.5,
0.5004209876060486,
0.5
],
[
0,
0.6674919724464417,
0.5
],
[
0.5,
0.8339509963989258,
0.5
],
[
0,
0.5546280145645142,
0
],
[
0,
0.00042100000428035855,
0.5
],
[
0.5,
0.16749200224876404,
0.5
],
[
0,
0.3339... | {
"a": 3.360706090927124,
"b": 16.106159210205078,
"c": 5.286355018615723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg2Sn | hard_negative | false | null | 0 | 0.152847 | -0.014252 | true | [
"metallic"
] | null |
mp-1094530 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12
] | 12 | 2 | [
[
0.5,
0.5008609890937805,
0
],
[
0,
0.6742950081825256,
0
],
[
0.5,
0.8303200006484985,
0
],
[
0,
0.568103015422821,
0.5
],
[
0,
0.8726764917373657,
0.5
],
[
0,
0.0008609999786131084,
0
],
[
0.5,
0.1742949932813... | {
"a": 4.2371320724487305,
"b": 20.80901527404785,
"c": 6.648193836212158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Sr5Mg | hard_negative | false | null | 0 | 0.09388 | 0.07134 | true | [
"metallic"
] | null |
mp-1094534 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0.9988200068473816,
0
],
[
0.5,
0.8355690240859985,
0
],
[
0.5,
0.7176769971847534,
0.5
],
[
0.5,
0.4988200068473816,
0
],
[
0,
0.33556899428367615,
0
],
[
0,
0.21767699718475342,
0.5
],
[
0,
0.6870729923248... | {
"a": 3.223982095718384,
"b": 17.897361755371094,
"c": 5.168795108795166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgSb | hard_negative | false | null | 0 | 0.215258 | -0.141518 | true | [
"metallic"
] | null |
mp-1094545 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0.8908939957618713,
0.5
],
[
0.5,
0.717585027217865,
0.5
],
[
0.5,
0.39089399576187134,
0.5
],
[
0,
0.2175849974155426,
0.5
],
[
0,
0.9980689883232117,
0
],
[
0,
0.672012984752655,
0
],
[
0.5,
0.839892029762... | {
"a": 3.3037099838256836,
"b": 17.200803756713867,
"c": 5.43182897567749,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgSb2 | hard_negative | false | null | 0 | 0.158289 | -0.079562 | true | [
"metallic"
] | null |
mp-1094555 | [
"Mg",
"Sb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51,
51
] | 12 | 2 | [
[
0,
0.9993450045585632,
0.5
],
[
0,
0.6667389869689941,
0.5
],
[
0.5,
0.834263026714325,
0.5
],
[
0,
0.8901429772377014,
0
],
[
0,
0.5532529950141907,
0
],
[
0.5,
0.49934500455856323,
0.5
],
[
0.5,
0.16673900187... | {
"a": 3.256377935409546,
"b": 16.234317779541016,
"c": 5.319515228271484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Sb | hard_negative | false | null | 0 | 0.091489 | -0.086899 | true | [
"metallic"
] | null |
mp-1094562 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9997974038124084,
0
],
[
0,
0.6682980060577393,
0
],
[
0.5,
0.8330015540122986,
0
],
[
0,
0.556494951248169,
0.5
],
[
0.5,
0.49979737401008606,
0
],
[
0.5,
0.16829799115657806,
0
],
[
0,
0.3330015838146209... | {
"a": 3.066882848739624,
"b": 15.863606452941895,
"c": 5.091757774353027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Li2Mg | hard_negative | true | 8 | 0 | 0.011387 | -0.023422 | true | [
"li",
"metallic"
] | null |
mp-1094573 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.500092625617981,
0
],
[
0.5,
0.834827721118927,
0
],
[
0,
0.5544407367706299,
0.5
],
[
0,
0.00009264000254916027,
0
],
[
0,
0.3348276913166046,
0
],
[
0.5,
0.054440710693597794,
0.5
],
[
0,
0.66633045673... | {
"a": 3.1450083255767822,
"b": 15.93625259399414,
"c": 5.0513458251953125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | LiMg | hard_negative | true | 6 | 0 | 0.03032 | -0.021893 | true | [
"li",
"metallic"
] | null |
mp-1094587 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.8891540765762329,
0.5
],
[
0.5,
0.7224276065826416,
0.5
],
[
0.5,
0.3891540765762329,
0.5
],
[
0,
0.2224276214838028,
0.5
],
[
0,
0.9980476498603821,
0
],
[
0,
0.6685575246810913,
0
],
[
0.5,
0.83274519443... | {
"a": 3.14890193939209,
"b": 16.347126007080078,
"c": 5.008678913116455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | LiMg2 | hard_negative | true | 4 | 0 | 0.039807 | -0.015943 | true | [
"li",
"metallic"
] | null |
mp-1094599 | [
"Li",
"Mg"
] | [
3,
3,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.7222409248352051,
0.5
],
[
0,
0.22224092483520508,
0.5
],
[
0.5,
0.5001104474067688,
0
],
[
0,
0.6681470274925232,
0
],
[
0.5,
0.8316805958747864,
0
],
[
0,
0.8870481252670288,
0.5
],
[
0,
0.557440817356... | {
"a": 3.148635149002075,
"b": 16.308040618896484,
"c": 5.121132850646973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | LiMg5 | hard_negative | true | 2 | 0 | 0.012334 | -0.015541 | true | [
"li",
"metallic"
] | null |
mp-1094622 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
0.8930763006210327,
0.5
],
[
0.5,
0.7134886384010315,
0.5
],
[
0.5,
0.3930763006210327,
0.5
],
[
0,
0.2134886533021927,
0.5
],
[
0.5,
0.5111581087112427,
0
],
[
0,
0.6668686866760254,
0
],
[
0.5,
0.829677641... | {
"a": 3.242152452468872,
"b": 14.894376754760742,
"c": 4.621408939361572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgGa2 | hard_negative | false | null | 0 | 0.084254 | -0.03532 | true | [
"metallic"
] | null |
mp-1094626 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31
] | 12 | 2 | [
[
0,
0.9994744658470154,
0.5
],
[
0,
0.672905683517456,
0.5
],
[
0.5,
0.833014965057373,
0.5
],
[
0,
0.8800153732299805,
0
],
[
0,
0.5601372122764587,
0
],
[
0.5,
0.499474436044693,
0.5
],
[
0.5,
0.17290571331977... | {
"a": 3.2216458320617676,
"b": 15.888211250305176,
"c": 4.9248366355896,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Ga | hard_negative | false | null | 0 | 0.060507 | -0.002021 | true | [
"metallic"
] | null |
mp-1094632 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
0.6787779331207275,
0
],
[
0,
0.8751875162124634,
0.5
],
[
0,
0.5525121092796326,
0.5
],
[
0.5,
0.17877790331840515,
0
],
[
0.5,
0.375187486410141,
0.5
],
[
0.5,
0.05251213163137436,
0.5
],
[
0.5,
0.50384640... | {
"a": 3.1679329872131348,
"b": 15.142260551452637,
"c": 4.7136125564575195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgGa | hard_negative | false | null | 0 | 0.043951 | -0.089272 | true | [
"metallic"
] | null |
mp-1094639 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0.5,
0.7213280200958252,
0.5
],
[
0,
0.221328005194664,
0.5
],
[
0.5,
0.5004649758338928,
0
],
[
0,
0.6654859781265259,
0
],
[
0.5,
0.8352299928665161,
0
],
[
0,
0.8916879892349243,
0.5
],
[
0,
0.55247002840042... | {
"a": 3.1923179626464844,
"b": 14.249797821044922,
"c": 5.005343914031982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgGa5 | hard_negative | false | null | 0 | 0.070204 | 0.002726 | true | [
"metallic"
] | null |
mp-1094647 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
0.9983415007591248,
0
],
[
0,
0.6719070076942444,
0
],
[
0.5,
0.8356389999389648,
0
],
[
0,
0.552819013595581,
0.5
],
[
0.5,
0.49834150075912476,
0
],
[
0.5,
0.1719069927930832,
0
],
[
0,
0.33563899993896484... | {
"a": 3.3330020904541016,
"b": 15.616414070129395,
"c": 4.760130882263184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg2Ga | hard_negative | false | null | 0 | 0.102486 | -0.014175 | true | [
"metallic"
] | null |
mp-1094714 | [
"Mg",
"Bi"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
83,
83
] | 12 | 2 | [
[
0.5,
0.5000934600830078,
0
],
[
0,
0.665181577205658,
0
],
[
0.5,
0.8382105231285095,
0
],
[
0,
0.5493886470794678,
0.5
],
[
0,
0.8912248015403748,
0.5
],
[
0,
0.00009347999730380252,
0
],
[
0.5,
0.165181562304... | {
"a": 3.3577640056610107,
"b": 16.419157028198242,
"c": 5.206847667694092,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Bi | hard_negative | false | null | 0 | 0.071861 | -0.002583 | true | [
"metallic"
] | null |
mp-1094732 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.9974750280380249,
0
],
[
0,
0.676925003528595,
0
],
[
0.5,
0.8352000117301941,
0
],
[
0,
0.5483909845352173,
0.5
],
[
0.5,
0.4974749982357025,
0
],
[
0.5,
0.17692500352859497,
0
],
[
0,
0.3352000117301941,... | {
"a": 3.236989974975586,
"b": 17.21263885498047,
"c": 5.725510120391846,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Ce2Mg | hard_negative | false | null | 0 | 0.070139 | 0.045878 | true | [
"metallic"
] | null |
mp-1094810 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
12,
12
] | 12 | 2 | [
[
0.5,
0.5082569718360901,
0
],
[
0,
0.6703130006790161,
0
],
[
0.5,
0.8313080072402954,
0
],
[
0,
0.5437989830970764,
0.5
],
[
0,
0.8918139934539795,
0.5
],
[
0,
0.008256999775767326,
0
],
[
0.5,
0.1703130006790... | {
"a": 3.4102001190185547,
"b": 17.826610565185547,
"c": 5.932969093322754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Ce5Mg | hard_negative | false | null | 0 | 0.142798 | 0.130667 | true | [
"metallic"
] | null |
mp-1094815 | [
"Mg",
"Ce"
] | [
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.8764659762382507,
0.5
],
[
0.5,
0.7341089844703674,
0.5
],
[
0.5,
0.3764660060405731,
0.5
],
[
0,
0.23410899937152863,
0.5
],
[
0.5,
0.5015310049057007,
0
],
[
0,
0.6667299866676331,
0
],
[
0.5,
0.83240401... | {
"a": 3.1446940898895264,
"b": 16.95744514465332,
"c": 5.655910015106201,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CeMg2 | hard_negative | false | null | 0 | 0.06684 | 0.018317 | true | [
"metallic"
] | null |
mp-1094906 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
12,
12
] | 12 | 2 | [
[
0.5,
0.5020236372947693,
0
],
[
0,
0.6738467216491699,
0
],
[
0.5,
0.8342053890228271,
0
],
[
0,
0.8754591941833496,
0.5
],
[
0,
0.5611730217933655,
0.5
],
[
0,
0.002023630077019334,
0
],
[
0.5,
0.1738467067480... | {
"a": 3.9461913108825684,
"b": 19.412132263183594,
"c": 6.187599182128906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Ca5Mg | hard_negative | false | null | 0 | 0.050151 | 0.020776 | true | [
"metallic"
] | null |
mp-1094927 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48
] | 12 | 2 | [
[
0,
0.9997006058692932,
0
],
[
0,
0.6676905155181885,
0
],
[
0.5,
0.8347960710525513,
0
],
[
0,
0.5540731549263,
0.5
],
[
0.5,
0.4997005760669708,
0
],
[
0.5,
0.16769053041934967,
0
],
[
0,
0.33479607105255127,
... | {
"a": 3.204742193222046,
"b": 16.19723892211914,
"c": 4.961549282073975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg2Cd | hard_negative | false | null | 0 | 0.018867 | -0.046589 | true | [
"metallic"
] | null |
mp-1094951 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
48
] | 12 | 2 | [
[
0,
0.9992060661315918,
0
],
[
0,
0.6681800484657288,
0
],
[
0.5,
0.8327488303184509,
0
],
[
0,
0.8862086534500122,
0.5
],
[
0,
0.5575221180915833,
0.5
],
[
0.5,
0.4992060661315918,
0
],
[
0.5,
0.168180063366889... | {
"a": 3.1504359245300293,
"b": 16.347009658813477,
"c": 5.1141886711120605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Cd | hard_negative | false | null | 0 | 0.005569 | -0.028343 | true | [
"metallic"
] | null |
mp-1102356 | [
"O",
"U"
] | [
92,
92,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | [
[
0.9618070125579834,
0,
0
],
[
0.494581013917923,
0.17372499406337738,
0
],
[
0.9945809841156006,
0.3262749910354614,
0
],
[
0.4618070125579834,
0.5,
0
],
[
0.9945809841156006,
0.6737250089645386,
0
],
[
0.494581013917923,
0.82... | {
"a": 6.777334213256836,
"b": 11.958813667297363,
"c": 4.160232067108154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | U3O8 | hard_negative | false | null | 0.0578 | 0.003448 | -3.706232 | false | [
"oxide"
] | null |
mp-1180954 | [
"K",
"Tc"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
43,
43,
43,
43,
43,
43
] | 18 | 2 | [
[
0.6464719772338867,
0,
0
],
[
0.6741880178451538,
0.32437700033187866,
0
],
[
0.6741880178451538,
0.6756229996681213,
0
],
[
0.3168869912624359,
0,
0.5
],
[
0.8432210087776184,
0.15556700527668,
0.5
],
[
0.8432210087776184,
0.... | {
"a": 10.835235595703125,
"b": 18.57200050354004,
"c": 2.832412004470825,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | K2Tc | hard_negative | false | null | 0 | 1.404246 | 1.404246 | true | [
"metallic"
] | null |
mp-1183830 | [
"Mg",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
12,
12
] | 12 | 2 | [
[
0,
0.9987679719924927,
0.5
],
[
0.5,
0.8289409875869751,
0.5
],
[
0,
0.6672390103340149,
0.5
],
[
0.5,
0.9461349844932556,
0
],
[
0.5,
0.6143519878387451,
0
],
[
0.5,
0.49876800179481506,
0.5
],
[
0,
0.32894098... | {
"a": 3.5740718841552734,
"b": 18.335693359375,
"c": 5.591787815093994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Dy5Mg | hard_negative | false | null | 0 | 0.070996 | 0.051371 | true | [
"metallic"
] | null |
mp-1184241 | [
"Mg",
"Er"
] | [
68,
68,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.7790496945381165,
0
],
[
0.5,
0.27904972434043884,
0
],
[
0,
0.9982544779777527,
0.5
],
[
0.5,
0.8372983932495117,
0.5
],
[
0,
0.6656146049499512,
0.5
],
[
0.5,
0.9465315937995911,
0
],
[
0.5,
0.6065852046... | {
"a": 3.216437578201294,
"b": 17.084884643554688,
"c": 5.266567230224609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | ErMg5 | hard_negative | false | null | 0 | 0.038088 | 0.016042 | true | [
"metallic"
] | null |
mp-1184420 | [
"Mg",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
12,
12
] | 12 | 2 | [
[
0.5,
0.5033980011940002,
0
],
[
0,
0.6750249862670898,
0
],
[
0.5,
0.8350780010223389,
0
],
[
0,
0.5605970025062561,
0.5
],
[
0,
0.8747230172157288,
0.5
],
[
0,
0.003398000029847026,
0
],
[
0.5,
0.1750250011682... | {
"a": 4.005568027496338,
"b": 19.24485969543457,
"c": 6.169692039489746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Eu5Mg | hard_negative | false | null | 0 | 0.058435 | 0.036962 | true | [
"metallic"
] | null |
mp-1184701 | [
"Mg",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
12,
12
] | 12 | 2 | [
[
0.5,
0.500194251537323,
0.5
],
[
0.5,
0.8295118808746338,
0.5
],
[
0,
0.6676506996154785,
0.5
],
[
0.5,
0.9458061456680298,
0
],
[
0.5,
0.6138259768486023,
0
],
[
0,
0.00019424999481998384,
0.5
],
[
0,
0.329511... | {
"a": 3.557162284851074,
"b": 18.174406051635742,
"c": 5.617649078369141,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Ho5Mg | hard_negative | false | null | 0 | 0.068562 | 0.051596 | true | [
"metallic"
] | null |
mp-1185098 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
12,
12
] | 12 | 2 | [
[
0.5,
0.5054529905319214,
0
],
[
0,
0.6734129786491394,
0
],
[
0.5,
0.8323109745979309,
0
],
[
0,
0.5565770268440247,
0.5
],
[
0,
0.878387987613678,
0.5
],
[
0,
0.005452999845147133,
0
],
[
0.5,
0.17341299355030... | {
"a": 3.7302839756011963,
"b": 18.846874237060547,
"c": 5.968594074249268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | La5Mg | hard_negative | false | null | 0 | 0.06928 | 0.035678 | true | [
"metallic"
] | null |
mp-1185687 | [
"Mg",
"Sc"
] | [
12,
12,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21
] | 12 | 2 | [
[
0,
0.7768474817276001,
0.5
],
[
0.5,
0.2768475115299225,
0.5
],
[
0.5,
0.5012277364730835,
0
],
[
0.5,
0.8318293690681458,
0
],
[
0,
0.6659601330757141,
0
],
[
0.5,
0.9457947015762329,
0.5
],
[
0.5,
0.611671507... | {
"a": 3.28157639503479,
"b": 16.947092056274414,
"c": 5.314446449279785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgSc5 | hard_negative | false | null | 0 | 0.033064 | 0.018712 | true | [
"metallic"
] | null |
mp-1185698 | [
"Mg",
"Bi"
] | [
12,
12,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0.5,
0.719648003578186,
0.5
],
[
0,
0.21964800357818604,
0.5
],
[
0,
0.6715989708900452,
0
],
[
0.5,
0.8321009874343872,
0
],
[
0,
0.999019980430603,
0
],
[
0,
0.5710489749908447,
0.5
],
[
0,
0.8732590079307556... | {
"a": 4.209070205688477,
"b": 16.128692626953125,
"c": 5.529355049133301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgBi5 | hard_negative | false | null | 0 | 0.119703 | 0.070073 | true | [
"metallic"
] | null |
mp-1185802 | [
"Mg",
"Ag"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
47,
47
] | 12 | 2 | [
[
0.5,
0.5009533762931824,
0.5
],
[
0.5,
0.8287715911865234,
0.5
],
[
0,
0.6685256958007812,
0.5
],
[
0.5,
0.9378306865692139,
0
],
[
0.5,
0.6197729706764221,
0
],
[
0,
0.0009533800184726715,
0.5
],
[
0,
0.328771... | {
"a": 3.128521680831909,
"b": 15.935323715209961,
"c": 4.980777263641357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Ag | hard_negative | false | null | 0 | 0.018076 | -0.05873 | true | [
"metallic"
] | null |
mp-1185804 | [
"Mg",
"Ge"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
32,
32
] | 12 | 2 | [
[
0.5,
0.8288919925689697,
0
],
[
0,
0.6680520176887512,
0
],
[
0.5,
0.5006330013275146,
0
],
[
0.5,
0.9396809935569763,
0.5
],
[
0.5,
0.6189749836921692,
0.5
],
[
0,
0.3288919925689697,
0
],
[
0.5,
0.16805200278... | {
"a": 3.17126202583313,
"b": 15.89160442352295,
"c": 5.123013973236084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Ge | hard_negative | false | null | 0 | 0.132774 | -0.039175 | true | [
"metallic"
] | null |
mp-1185805 | [
"Mg",
"Hg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
80,
80
] | 12 | 2 | [
[
0.5,
0.5000192523002625,
0.5
],
[
0.5,
0.8283327221870422,
0.5
],
[
0,
0.6658763289451599,
0.5
],
[
0.5,
0.9427956938743591,
0
],
[
0.5,
0.6180100440979004,
0
],
[
0,
0.000019240000256104395,
0.5
],
[
0,
0.3283... | {
"a": 3.2672650814056396,
"b": 15.912544250488281,
"c": 4.968208312988281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5Hg | hard_negative | false | null | 0 | 0.028821 | -0.059197 | true | [
"metallic"
] | null |
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