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-1187685 | [
"Tm",
"Bi"
] | [
69,
69,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34509599208831787,
0.17254799604415894,
0.75
],
[
0.8274520039558411,
0.17254799604415894,
0.75
],
[
0.8274520039558411,
0.6549040079116821,... | {
"a": 6.83292818069458,
"b": 6.83292818069458,
"c": 5.9986348152160645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmBi3 | hard_negative | false | null | 0 | 0.118417 | -0.37478 | true | [
"metallic"
] | null |
mp-1187686 | [
"Tm",
"Lu"
] | [
69,
69,
71,
71,
71,
71,
71,
71
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16647017002105713,
0.33294034004211426,
0.25
],
[
0.6670596599578857,
0.8335298299789429,
0.25
],
[
0.16647017002105713,
0.8335298299789429,... | {
"a": 7.065329074859619,
"b": 7.065329074859619,
"c": 5.4553728103637695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmLu3 | hard_negative | false | null | 0 | 0.005316 | 0.000764 | true | [
"metallic"
] | null |
mp-1187689 | [
"Yb",
"U"
] | [
70,
70,
92,
92,
92,
92,
92,
92
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.146663635969162,
0.293327271938324,
0.25
],
[
0.706672728061676,
0.8533363938331604,
0.25
],
[
0.146663635969162,
0.8533363938331604,
0.... | {
"a": 6.458651542663574,
"b": 6.458651542663574,
"c": 5.267355918884277,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbU3 | hard_negative | false | null | 0 | 0.423481 | 0.423481 | true | [
"metallic"
] | null |
mp-1187690 | [
"Sn",
"Tl"
] | [
81,
81,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3123329281806946,
0.1561664640903473,
0.75
],
[
0.8438335061073303,
0.1561664640903473,
0.75
],
[
0.8438335061073303,
0.6876670718193054,
... | {
"a": 6.7350850105285645,
"b": 6.7350850105285645,
"c": 5.846981048583984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TlSn3 | hard_negative | false | null | 0 | 0.207345 | 0.207345 | true | [
"metallic"
] | null |
mp-1187712 | [
"Zr",
"Tm"
] | [
69,
69,
40,
40,
40,
40,
40,
40
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3255077004432678,
0.1627538502216339,
0.75
],
[
0.8372461795806885,
0.1627538502216339,
0.75
],
[
0.8372461795806885,
0.6744922995567322,
... | {
"a": 6.640810012817383,
"b": 6.640810012817383,
"c": 5.183635234832764,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmZr3 | hard_negative | false | null | 0 | 0.016032 | 0.016032 | true | [
"metallic"
] | null |
mp-1187732 | [
"V",
"Hg"
] | [
23,
23,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34244000911712646,
0.17122000455856323,
0.75
],
[
0.8287799954414368,
0.17122000455856323,
0.75
],
[
0.8287799954414368,
0.6575599908828735,... | {
"a": 6.287179946899414,
"b": 6.287179946899414,
"c": 4.917316913604736,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VHg3 | hard_negative | false | null | 0 | 0.358282 | 0.358282 | true | [
"metallic"
] | null |
mp-1187733 | [
"Tb",
"Np"
] | [
65,
65,
65,
65,
65,
65,
93,
93
] | 8 | 2 | [
[
0.16908299922943115,
0.3381659984588623,
0.25
],
[
0.16908299922943115,
0.8309170007705688,
0.25
],
[
0.6618340015411377,
0.8309170007705688,
0.25
],
[
0.8309170007705688,
0.6618340015411377,
0.75
],
[
0.8309170007705688,
0.16908299922943115,... | {
"a": 7.010869979858398,
"b": 7.010869979858398,
"c": 5.624810218811035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tb3Np | hard_negative | false | null | 0 | 0.63382 | 0.63382 | true | [
"metallic"
] | null |
mp-1187741 | [
"V",
"Au"
] | [
23,
23,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3387250006198883,
0.16936250030994415,
0.75
],
[
0.830637514591217,
0.16936250030994415,
0.75
],
[
0.830637514591217,
0.6612750291824341,
... | {
"a": 5.853600025177002,
"b": 5.853600025177002,
"c": 4.699822902679443,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VAu3 | hard_negative | false | null | 0 | 0.071252 | -0.007468 | true | [
"metallic"
] | null |
mp-1187755 | [
"Al",
"U"
] | [
92,
92,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.2883587181568146,
0.1441793590784073,
0.75
],
[
0.8558206558227539,
0.1441793590784073,
0.75
],
[
0.8558206558227539,
0.711641252040863,
... | {
"a": 6.351845741271973,
"b": 6.351845741271973,
"c": 4.4976654052734375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | UAl3 | hard_negative | false | null | 0 | 0.054576 | -0.210392 | true | [
"metallic"
] | null |
mp-1187760 | [
"Tb",
"Pu"
] | [
65,
65,
94,
94,
94,
94,
94,
94
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3268890082836151,
0.16344450414180756,
0.75
],
[
0.8365554809570312,
0.16344450414180756,
0.75
],
[
0.8365554809570312,
0.6731110215187073,
... | {
"a": 6.930523872375488,
"b": 6.930523872375488,
"c": 5.567241191864014,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbPu3 | hard_negative | false | null | 0 | 0.201784 | 0.201784 | true | [
"metallic"
] | null |
mp-1187772 | [
"Ti",
"U"
] | [
92,
92,
92,
92,
92,
92,
22,
22
] | 8 | 2 | [
[
0.3558200001716614,
0.1779100000858307,
0.75
],
[
0.8220900297164917,
0.1779100000858307,
0.75
],
[
0.8220900297164917,
0.6441799998283386,
0.75
],
[
0.6441799998283386,
0.8220900297164917,
0.25
],
[
0.1779100000858307,
0.8220900297164917,
... | {
"a": 5.889932632446289,
"b": 5.889932632446289,
"c": 5.337719917297363,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | U3Ti | hard_negative | false | null | 0 | 0.330209 | 0.256819 | true | [
"metallic"
] | null |
mp-1187774 | [
"Tm",
"U"
] | [
69,
69,
92,
92,
92,
92,
92,
92
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1472885012626648,
0.2945770025253296,
0.25
],
[
0.7054229974746704,
0.8527114987373352,
0.25
],
[
0.1472885012626648,
0.8527114987373352,
... | {
"a": 6.369303226470947,
"b": 6.369303226470947,
"c": 5.345695972442627,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmU3 | hard_negative | false | null | 0 | 0.513426 | 0.513426 | true | [
"metallic"
] | null |
mp-1187775 | [
"Yb",
"Pu"
] | [
70,
70,
94,
94,
94,
94,
94,
94
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32522615790367126,
0.16261307895183563,
0.75
],
[
0.8373869061470032,
0.16261307895183563,
0.75
],
[
0.8373869061470032,
0.6747738122940063,... | {
"a": 6.838074684143066,
"b": 6.838074684143066,
"c": 5.661201000213623,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbPu3 | hard_negative | false | null | 0 | 0 | -0.113592 | true | [
"metallic"
] | null |
mp-1187782 | [
"Y",
"Bi"
] | [
39,
39,
39,
39,
39,
39,
83,
83
] | 8 | 2 | [
[
0.33524999022483826,
0.16762499511241913,
0.75
],
[
0.8323749899864197,
0.16762499511241913,
0.75
],
[
0.8323749899864197,
0.6647499799728394,
0.75
],
[
0.6647499799728394,
0.8323749899864197,
0.25
],
[
0.16762499511241913,
0.8323749899864197... | {
"a": 7.005859851837158,
"b": 7.005859851837158,
"c": 5.604616165161133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Bi | hard_negative | false | null | 0 | 0.156491 | -0.404261 | true | [
"metallic"
] | null |
mp-1187789 | [
"Y",
"Er"
] | [
39,
39,
39,
39,
39,
39,
68,
68
] | 8 | 2 | [
[
0.16770489513874054,
0.3354097902774811,
0.25
],
[
0.6645902395248413,
0.8322951197624207,
0.25
],
[
0.16770489513874054,
0.8322951197624207,
0.25
],
[
0.8322951197624207,
0.6645902395248413,
0.75
],
[
0.3354097902774811,
0.16770489513874054,... | {
"a": 7.32110071182251,
"b": 7.32110071182251,
"c": 5.633232116699219,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Er | hard_negative | false | null | 0 | 0.037283 | 0.037283 | true | [
"metallic"
] | null |
mp-1187798 | [
"Y",
"Ho"
] | [
39,
39,
39,
39,
39,
39,
67,
67
] | 8 | 2 | [
[
0.3347375988960266,
0.1673687994480133,
0.75
],
[
0.8326312303543091,
0.1673687994480133,
0.75
],
[
0.8326312303543091,
0.6652624011039734,
0.75
],
[
0.6652624011039734,
0.8326312303543091,
0.25
],
[
0.1673687994480133,
0.8326312303543091,
... | {
"a": 7.254091262817383,
"b": 7.254091262817383,
"c": 5.8391900062561035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Ho | hard_negative | false | null | 0 | 0.001283 | -0.000521 | true | [
"metallic"
] | null |
mp-1187801 | [
"Y",
"Lu"
] | [
39,
39,
39,
39,
39,
39,
71,
71
] | 8 | 2 | [
[
0.33583980798721313,
0.16791990399360657,
0.75
],
[
0.832080066204071,
0.16791990399360657,
0.75
],
[
0.832080066204071,
0.6641601920127869,
0.75
],
[
0.6641601920127869,
0.832080066204071,
0.25
],
[
0.16791990399360657,
0.832080066204071,
... | {
"a": 7.288745880126953,
"b": 7.288745880126953,
"c": 5.6148200035095215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Lu | hard_negative | false | null | 0 | 0.041615 | 0.035342 | true | [
"metallic"
] | null |
mp-1187802 | [
"Ge",
"Y"
] | [
39,
39,
39,
39,
39,
39,
32,
32
] | 8 | 2 | [
[
0.3478829860687256,
0.1739414930343628,
0.75
],
[
0.8260585069656372,
0.1739414930343628,
0.75
],
[
0.8260585069656372,
0.6521170139312744,
0.75
],
[
0.6521170139312744,
0.8260585069656372,
0.25
],
[
0.1739414930343628,
0.8260585069656372,
... | {
"a": 6.72544002532959,
"b": 6.72544002532959,
"c": 5.319684982299805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Ge | hard_negative | false | null | 0 | 0.257048 | -0.362469 | true | [
"metallic"
] | null |
mp-1187804 | [
"Y",
"Sb"
] | [
39,
39,
39,
39,
39,
39,
51,
51
] | 8 | 2 | [
[
0.17008650302886963,
0.8299134969711304,
0.25
],
[
0.17008650302886963,
0.34017300605773926,
0.25
],
[
0.6598269939422607,
0.8299134969711304,
0.25
],
[
0.8299134969711304,
0.6598269939422607,
0.75
],
[
0.8299134969711304,
0.17008650302886963... | {
"a": 6.869234085083008,
"b": 6.869234085083008,
"c": 5.527321815490723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Sb | hard_negative | false | null | 0 | 0.185705 | -0.536896 | true | [
"metallic"
] | null |
mp-1187807 | [
"Sb",
"U"
] | [
92,
92,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34973862767219543,
0.17486931383609772,
0.75
],
[
0.8251307010650635,
0.17486931383609772,
0.75
],
[
0.8251307010650635,
0.650261402130127,
... | {
"a": 6.490975379943848,
"b": 6.490975379943848,
"c": 5.876696586608887,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | USb3 | hard_negative | false | null | 0 | 0.131506 | -0.254369 | true | [
"metallic"
] | null |
mp-1187810 | [
"Ta",
"U"
] | [
92,
92,
92,
92,
92,
92,
73,
73
] | 8 | 2 | [
[
0.35467401146888733,
0.17733700573444366,
0.75
],
[
0.8226630091667175,
0.17733700573444366,
0.75
],
[
0.8226630091667175,
0.6453260183334351,
0.75
],
[
0.6453260183334351,
0.8226630091667175,
0.25
],
[
0.17733700573444366,
0.8226630091667175... | {
"a": 5.950712203979492,
"b": 5.950712203979492,
"c": 5.467918872833252,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | U3Ta | hard_negative | false | null | 0 | 0.359716 | 0.359716 | true | [
"metallic"
] | null |
mp-1187815 | [
"Zn",
"Yb"
] | [
70,
70,
30,
30,
30,
30,
30,
30
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3022686243057251,
0.15113431215286255,
0.75
],
[
0.8488656878471375,
0.15113431215286255,
0.75
],
[
0.8488656878471375,
0.6977313756942749,
... | {
"a": 6.08449125289917,
"b": 6.08449125289917,
"c": 4.355491638183594,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbZn3 | hard_negative | false | null | 0 | 0.000891 | -0.335214 | true | [
"metallic"
] | null |
mp-1187817 | [
"Tc",
"U"
] | [
92,
92,
43,
43,
43,
43,
43,
43
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1714314967393875,
0.342862993478775,
0.25
],
[
0.6571369767189026,
0.8285685181617737,
0.25
],
[
0.1714314967393875,
0.8285685181617737,
... | {
"a": 6.001236915588379,
"b": 6.001236915588379,
"c": 4.252863883972168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | UTc3 | hard_negative | false | null | 0 | 0.038045 | 0.038045 | true | [
"metallic"
] | null |
mp-1187822 | [
"Y",
"Tl"
] | [
39,
39,
39,
39,
39,
39,
81,
81
] | 8 | 2 | [
[
0.3417206406593323,
0.17086032032966614,
0.75
],
[
0.8291396498680115,
0.17086032032966614,
0.75
],
[
0.8291396498680115,
0.6582793593406677,
0.75
],
[
0.6582793593406677,
0.8291396498680115,
0.25
],
[
0.17086032032966614,
0.8291396498680115,... | {
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"b": 6.894229888916016,
"c": 5.669806480407715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Tl | hard_negative | false | null | 0 | 0.059572 | -0.254546 | true | [
"metallic"
] | null |
mp-1187824 | [
"Y",
"Bi"
] | [
39,
39,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3443560004234314,
0.1721780002117157,
0.75
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[
0.8278220295906067,
0.1721780002117157,
0.75
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[
0.8278220295906067,
0.6556439995765686,
... | {
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"b": 6.825605392456055,
"c": 6.078423976898193,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YBi3 | hard_negative | false | null | 0 | 0.097607 | -0.451885 | true | [
"metallic"
] | null |
mp-1187826 | [
"V",
"Sn"
] | [
23,
23,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3459709882736206,
0.1729854941368103,
0.75
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[
0.8270145058631897,
0.1729854941368103,
0.75
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[
0.8270145058631897,
0.6540290117263794,
... | {
"a": 6.238446235656738,
"b": 6.238446235656738,
"c": 5.3668742179870605,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VSn3 | hard_negative | false | null | 0 | 0.380718 | 0.347172 | true | [
"metallic"
] | null |
mp-1187827 | [
"In",
"Tl"
] | [
81,
81,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.32752525806427,
0.163762629032135,
0.75
],
[
0.836237370967865,
0.163762629032135,
0.75
],
[
0.836237370967865,
0.67247474193573,
0.75
... | {
"a": 6.772181034088135,
"b": 6.772181034088135,
"c": 5.563793182373047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TlIn3 | hard_negative | false | null | 0 | 0.030785 | 0.030785 | true | [
"metallic"
] | null |
mp-1187834 | [
"In",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
49,
49
] | 8 | 2 | [
[
0.17024940252304077,
0.34049880504608154,
0.25
],
[
0.17024940252304077,
0.8297505974769592,
0.25
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[
0.6595011949539185,
0.8297505974769592,
0.25
],
[
0.8297505974769592,
0.6595011949539185,
0.75
],
[
0.8297505974769592,
0.17024940252304077... | {
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"b": 6.733048915863037,
"c": 5.535074710845947,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tm3In | hard_negative | false | null | 0 | 0.007114 | -0.335974 | true | [
"metallic"
] | null |
mp-1187837 | [
"Ce",
"Yb"
] | [
70,
70,
58,
58,
58,
58,
58,
58
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3324674367904663,
0.16623371839523315,
0.75
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[
0.8337662816047668,
0.16623371839523315,
0.75
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[
0.8337662816047668,
0.6675325632095337,
... | {
"a": 7.050190448760986,
"b": 7.050190448760986,
"c": 5.769984245300293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbCe3 | hard_negative | false | null | 0 | 0.108305 | 0.108305 | true | [
"metallic"
] | null |
mp-1187839 | [
"Tm",
"Pu"
] | [
69,
69,
94,
94,
94,
94,
94,
94
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3281719982624054,
0.1640859991312027,
0.75
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[
0.8359140157699585,
0.1640859991312027,
0.75
],
[
0.8359140157699585,
0.6718279719352722,
... | {
"a": 6.85488224029541,
"b": 6.85488224029541,
"c": 5.544525146484375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmPu3 | hard_negative | false | null | 0 | 0.179377 | 0.179377 | true | [
"metallic"
] | null |
mp-1187847 | [
"Y",
"Er"
] | [
39,
39,
68,
68,
68,
68,
68,
68
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16555307805538177,
0.33110615611076355,
0.25
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[
0.6688938140869141,
0.834446907043457,
0.25
],
[
0.16555307805538177,
0.834446907043457,
... | {
"a": 7.220750331878662,
"b": 7.220750331878662,
"c": 5.555379867553711,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YEr3 | hard_negative | false | null | 0 | 0.024628 | 0.024628 | true | [
"metallic"
] | null |
mp-1187851 | [
"Y",
"Ho"
] | [
39,
39,
67,
67,
67,
67,
67,
67
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16578061878681183,
0.33156123757362366,
0.25
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[
0.6684387922286987,
0.8342193961143494,
0.25
],
[
0.16578061878681183,
0.8342193961143494,... | {
"a": 7.26215934753418,
"b": 7.26215934753418,
"c": 5.577937602996826,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YHo3 | hard_negative | false | null | 0 | 0.016839 | 0.015036 | true | [
"metallic"
] | null |
mp-1187855 | [
"O",
"Y"
] | [
39,
39,
8,
8
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] | {
"a": 4.013090133666992,
"b": 4.013090133666992,
"c": 4.842214107513428,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YO | hard_negative | false | null | 0 | 0.2211 | -3.073793 | true | [
"oxide",
"metallic"
] | null |
mp-1187880 | [
"Y",
"Tm"
] | [
39,
39,
69,
69,
69,
69,
69,
69
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16529536247253418,
0.33059072494506836,
0.25
],
[
0.6694092750549316,
0.8347046375274658,
0.25
],
[
0.16529536247253418,
0.8347046375274658,... | {
"a": 7.190842628479004,
"b": 7.190842628479004,
"c": 5.530924320220947,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YTm3 | hard_negative | false | null | 0 | 0.015688 | 0.015299 | true | [
"metallic"
] | null |
mp-1187883 | [
"Y",
"Os"
] | [
39,
39,
76,
76,
76,
76,
76,
76
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3129720091819763,
0.15648600459098816,
0.75
],
[
0.8435140252113342,
0.15648600459098816,
0.75
],
[
0.8435140252113342,
0.6870279908180237,
... | {
"a": 5.842534065246582,
"b": 5.842534065246582,
"c": 4.6375579833984375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YOs3 | hard_negative | false | null | 0 | 0.66108 | 0.388295 | true | [
"metallic"
] | null |
mp-1187884 | [
"Y",
"In"
] | [
39,
39,
39,
39,
39,
39,
49,
49
] | 8 | 2 | [
[
0.34256428480148315,
0.17128214240074158,
0.75
],
[
0.828717827796936,
0.17128214240074158,
0.75
],
[
0.828717827796936,
0.6574357151985168,
0.75
],
[
0.6574357151985168,
0.828717827796936,
0.25
],
[
0.17128214240074158,
0.828717827796936,
... | {
"a": 6.906538009643555,
"b": 6.906538009643555,
"c": 5.657905578613281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3In | hard_negative | false | null | 0 | 0.022471 | -0.348461 | true | [
"metallic"
] | null |
mp-1187948 | [
"Ni",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
28,
28
] | 8 | 2 | [
[
0.17051908373832703,
0.34103816747665405,
0.25
],
[
0.17051908373832703,
0.8294809460639954,
0.25
],
[
0.658961832523346,
0.8294809460639954,
0.25
],
[
0.8294809460639954,
0.658961832523346,
0.75
],
[
0.8294809460639954,
0.17051908373832703,
... | {
"a": 5.244422435760498,
"b": 5.244422435760498,
"c": 4.236383438110352,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zn3Ni | hard_negative | false | null | 0 | 0.033295 | -0.164082 | true | [
"metallic"
] | null |
mp-1187952 | [
"Zn",
"Ag"
] | [
30,
30,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16841094195842743,
0.33682188391685486,
0.25
],
[
0.6631780862808228,
0.8315890431404114,
0.25
],
[
0.16841094195842743,
0.8315890431404114,... | {
"a": 5.688678741455078,
"b": 5.688678741455078,
"c": 4.699930191040039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZnAg3 | hard_negative | false | null | 0 | 0.002016 | -0.015775 | true | [
"metallic"
] | null |
mp-1187959 | [
"Y",
"Pu"
] | [
39,
39,
94,
94,
94,
94,
94,
94
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32547199726104736,
0.16273599863052368,
0.75
],
[
0.8372640013694763,
0.16273599863052368,
0.75
],
[
0.8372640013694763,
0.6745280027389526,... | {
"a": 6.864689826965332,
"b": 6.864689826965332,
"c": 5.5842509269714355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YPu3 | hard_negative | false | null | 0 | 0.211711 | 0.211711 | true | [
"metallic"
] | null |
mp-1187960 | [
"Zn",
"Os"
] | [
30,
30,
76,
76,
76,
76,
76,
76
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3424000144004822,
0.1712000072002411,
0.75
],
[
0.8288000226020813,
0.1712000072002411,
0.75
],
[
0.8288000226020813,
0.6575999855995178,
... | {
"a": 5.497521877288818,
"b": 5.497521877288818,
"c": 4.3621392250061035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZnOs3 | hard_negative | false | null | 0 | 0.400107 | 0.376332 | true | [
"metallic"
] | null |
mp-1187969 | [
"Zn",
"Ag"
] | [
30,
30,
30,
30,
30,
30,
47,
47
] | 8 | 2 | [
[
0.3287160396575928,
0.1643580198287964,
0.75
],
[
0.8356419801712036,
0.1643580198287964,
0.75
],
[
0.8356419801712036,
0.6712839603424072,
0.75
],
[
0.6712839603424072,
0.8356419801712036,
0.25
],
[
0.1643580198287964,
0.8356419801712036,
... | {
"a": 5.485775470733643,
"b": 5.485775470733643,
"c": 4.570552825927734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zn3Ag | hard_negative | false | null | 0 | 0.010586 | -0.009275 | true | [
"metallic"
] | null |
mp-1187971 | [
"Si",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
14,
14
] | 8 | 2 | [
[
0.34825730323791504,
0.17412865161895752,
0.75
],
[
0.8258713483810425,
0.17412865161895752,
0.75
],
[
0.8258713483810425,
0.651742696762085,
0.75
],
[
0.651742696762085,
0.8258713483810425,
0.25
],
[
0.17412865161895752,
0.8258713483810425,
... | {
"a": 6.4655232429504395,
"b": 6.4655232429504395,
"c": 5.122541427612305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Si | hard_negative | false | null | 0 | 0.251655 | -0.282885 | true | [
"metallic"
] | null |
mp-1187975 | [
"H",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
1,
1
] | 8 | 2 | [
[
0.3383548855781555,
0.16917744278907776,
0.75
],
[
0.8308225274085999,
0.16917744278907776,
0.75
],
[
0.8308225274085999,
0.6616451144218445,
0.75
],
[
0.6616451144218445,
0.8308225274085999,
0.25
],
[
0.16917744278907776,
0.8308225274085999,... | {
"a": 6.565045356750488,
"b": 6.565045356750488,
"c": 5.379405975341797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3H | hard_negative | false | null | 0 | 1.049186 | 0.749286 | true | [
"metallic"
] | null |
mp-1187980 | [
"Yb",
"Pb"
] | [
70,
70,
70,
70,
70,
70,
82,
82
] | 8 | 2 | [
[
0.3361423909664154,
0.1680711954832077,
0.75
],
[
0.8319287896156311,
0.1680711954832077,
0.75
],
[
0.8319287896156311,
0.663857638835907,
0.75
],
[
0.663857638835907,
0.8319287896156311,
0.25
],
[
0.1680711954832077,
0.8319287896156311,
... | {
"a": 6.734408378601074,
"b": 6.734408378601074,
"c": 5.538053512573242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Pb | hard_negative | false | null | 0 | 0 | -0.325493 | true | [
"metallic"
] | null |
mp-1187985 | [
"Nb",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
41,
41
] | 8 | 2 | [
[
0.17229312658309937,
0.34458625316619873,
0.25
],
[
0.17229312658309937,
0.8277068734169006,
0.25
],
[
0.6554137468338013,
0.8277068734169006,
0.25
],
[
0.8277068734169006,
0.6554137468338013,
0.75
],
[
0.8277068734169006,
0.17229312658309937... | {
"a": 6.723320960998535,
"b": 6.723320960998535,
"c": 5.248594284057617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Nb | hard_negative | false | null | 0 | 0.141687 | 0.141687 | true | [
"metallic"
] | null |
mp-1187986 | [
"Sc",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
21,
21
] | 8 | 2 | [
[
0.336762011051178,
0.168381005525589,
0.75
],
[
0.8316190242767334,
0.168381005525589,
0.75
],
[
0.8316190242767334,
0.663237988948822,
0.75
],
[
0.663237988948822,
0.8316190242767334,
0.25
],
[
0.168381005525589,
0.8316190242767334,
0.25... | {
"a": 6.906116008758545,
"b": 6.906116008758545,
"c": 5.577901840209961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Sc | hard_negative | false | null | 0 | 0 | -0.023244 | true | [
"metallic"
] | null |
mp-1187987 | [
"Tm",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
69,
69
] | 8 | 2 | [
[
0.3337171673774719,
0.16685858368873596,
0.75
],
[
0.8331414461135864,
0.16685858368873596,
0.75
],
[
0.8331414461135864,
0.6662828326225281,
0.75
],
[
0.6662828326225281,
0.8331414461135864,
0.25
],
[
0.16685858368873596,
0.8331414461135864,... | {
"a": 7.090851306915283,
"b": 7.090851306915283,
"c": 5.477137088775635,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Tm | hard_negative | false | null | 0 | 0 | -0.011273 | true | [
"metallic"
] | null |
mp-1187988 | [
"Dy",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
66,
66
] | 8 | 2 | [
[
0.3329823911190033,
0.16649119555950165,
0.75
],
[
0.8335087895393372,
0.16649119555950165,
0.75
],
[
0.8335087895393372,
0.6670176386833191,
0.75
],
[
0.6670176386833191,
0.8335087895393372,
0.25
],
[
0.16649119555950165,
0.8335087895393372,... | {
"a": 7.126009941101074,
"b": 7.126009941101074,
"c": 5.498059272766113,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Dy | hard_negative | false | null | 0 | 0 | -0.0109 | true | [
"metallic"
] | null |
mp-1187989 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
12,
12
] | 8 | 2 | [
[
0.3381056785583496,
0.1690528392791748,
0.75
],
[
0.8309471607208252,
0.6618943214416504,
0.75
],
[
0.8309471607208252,
0.1690528392791748,
0.75
],
[
0.1690528392791748,
0.8309471607208252,
0.25
],
[
0.1690528392791748,
0.3381056785583496,
... | {
"a": 6.861514568328857,
"b": 6.861514568328857,
"c": 5.493475437164307,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Mg | hard_negative | false | null | 0 | 0.040937 | -0.005525 | true | [
"metallic"
] | null |
mp-1187990 | [
"Ho",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
67,
67
] | 8 | 2 | [
[
0.33293938636779785,
0.16646969318389893,
0.75
],
[
0.8335303068161011,
0.16646969318389893,
0.75
],
[
0.8335303068161011,
0.6670606136322021,
0.75
],
[
0.6670606136322021,
0.8335303068161011,
0.25
],
[
0.16646969318389893,
0.8335303068161011... | {
"a": 7.113900184631348,
"b": 7.113900184631348,
"c": 5.492670059204102,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Ho | hard_negative | false | null | 0 | 0 | -0.010853 | true | [
"metallic"
] | null |
mp-1187992 | [
"Er",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
68,
68
] | 8 | 2 | [
[
0.33377599716186523,
0.16688799858093262,
0.75
],
[
0.8331120014190674,
0.16688799858093262,
0.75
],
[
0.8331120014190674,
0.6662240028381348,
0.75
],
[
0.6662240028381348,
0.8331120014190674,
0.25
],
[
0.16688799858093262,
0.8331120014190674... | {
"a": 7.10292911529541,
"b": 7.10292911529541,
"c": 5.482456684112549,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Er | hard_negative | false | null | 0 | 0 | -0.007925 | true | [
"metallic"
] | null |
mp-1187993 | [
"Co",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
27,
27
] | 8 | 2 | [
[
0.3418774902820587,
0.17093874514102936,
0.75
],
[
0.8290612697601318,
0.17093874514102936,
0.75
],
[
0.8290612697601318,
0.6581225395202637,
0.75
],
[
0.6581225395202637,
0.8290612697601318,
0.25
],
[
0.17093874514102936,
0.8290612697601318,... | {
"a": 5.232367515563965,
"b": 5.232367515563965,
"c": 4.200047016143799,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zn3Co | hard_negative | false | null | 0 | 0.067492 | 0.017661 | true | [
"metallic"
] | null |
mp-1187995 | [
"Sm",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
62,
62
] | 8 | 2 | [
[
0.3312806189060211,
0.16564030945301056,
0.75
],
[
0.8343597054481506,
0.16564030945301056,
0.75
],
[
0.8343597054481506,
0.6687194108963013,
0.75
],
[
0.6687194108963013,
0.8343597054481506,
0.25
],
[
0.16564030945301056,
0.8343597054481506,... | {
"a": 7.169798374176025,
"b": 7.169798374176025,
"c": 5.554233074188232,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Sm | hard_negative | false | null | 0 | 0 | -0.005417 | true | [
"metallic"
] | null |
mp-1187996 | [
"Zr",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
40,
40
] | 8 | 2 | [
[
0.3378615379333496,
0.1689307689666748,
0.75
],
[
0.8310692310333252,
0.1689307689666748,
0.75
],
[
0.8310692310333252,
0.6621384620666504,
0.75
],
[
0.6621384620666504,
0.8310692310333252,
0.25
],
[
0.1689307689666748,
0.8310692310333252,
... | {
"a": 6.889687538146973,
"b": 6.889687538146973,
"c": 5.409839153289795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Zr | hard_negative | false | null | 0 | 0.019923 | 0.019923 | true | [
"metallic"
] | null |
mp-1187997 | [
"Yb",
"Re"
] | [
70,
70,
70,
70,
70,
70,
75,
75
] | 8 | 2 | [
[
0.1746632605791092,
0.3493265211582184,
0.25
],
[
0.650673508644104,
0.825336754322052,
0.25
],
[
0.1746632605791092,
0.825336754322052,
0.25
],
[
0.825336754322052,
0.650673508644104,
0.75
],
[
0.3493265211582184,
0.1746632605791092,
0.7... | {
"a": 6.5477800369262695,
"b": 6.5477800369262695,
"c": 4.931054592132568,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Re | hard_negative | false | null | 0 | 0.094106 | 0.094106 | true | [
"metallic"
] | null |
mp-1187999 | [
"Yb",
"Lu"
] | [
70,
70,
70,
70,
70,
70,
71,
71
] | 8 | 2 | [
[
0.1670864373445511,
0.3341728746891022,
0.25
],
[
0.1670864373445511,
0.8329135775566101,
0.25
],
[
0.6658270955085754,
0.8329135775566101,
0.25
],
[
0.8329135775566101,
0.6658270955085754,
0.75
],
[
0.8329135775566101,
0.1670864373445511,
... | {
"a": 7.069497108459473,
"b": 7.069497108459473,
"c": 5.461012840270996,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Lu | hard_negative | false | null | 0 | 0 | -0.01182 | true | [
"metallic"
] | null |
mp-1188000 | [
"Zn",
"Au"
] | [
30,
30,
30,
30,
30,
30,
79,
79
] | 8 | 2 | [
[
0.3301528990268707,
0.16507644951343536,
0.75
],
[
0.8349235653877258,
0.16507644951343536,
0.75
],
[
0.8349235653877258,
0.6698471307754517,
0.75
],
[
0.6698471307754517,
0.8349235653877258,
0.25
],
[
0.16507644951343536,
0.8349235653877258,... | {
"a": 5.464293956756592,
"b": 5.464293956756592,
"c": 4.6034111976623535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zn3Au | hard_negative | false | null | 0 | 0.027401 | -0.149454 | true | [
"metallic"
] | null |
mp-1188006 | [
"V",
"In"
] | [
23,
23,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33973899483680725,
0.16986949741840363,
0.75
],
[
0.8301305174827576,
0.16986949741840363,
0.75
],
[
0.8301305174827576,
0.6602609753608704,... | {
"a": 6.175588130950928,
"b": 6.175588130950928,
"c": 5.297486782073975,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VIn3 | hard_negative | false | null | 0 | 0.280557 | 0.280557 | true | [
"metallic"
] | null |
mp-1188018 | [
"Al",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
13,
13
] | 8 | 2 | [
[
0.3438946604728699,
0.17194733023643494,
0.75
],
[
0.8280526995658875,
0.17194733023643494,
0.75
],
[
0.8280526995658875,
0.6561053395271301,
0.75
],
[
0.6561053395271301,
0.8280526995658875,
0.25
],
[
0.17194733023643494,
0.8280526995658875,... | {
"a": 6.201257705688477,
"b": 6.201257705688477,
"c": 5.062813758850098,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Al | hard_negative | false | null | 0 | 0.010312 | -0.308513 | true | [
"metallic"
] | null |
mp-1188023 | [
"C",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
6,
6
] | 8 | 2 | [
[
0.350847989320755,
0.1754239946603775,
0.75
],
[
0.8245760202407837,
0.1754239946603775,
0.75
],
[
0.8245760202407837,
0.6491519808769226,
0.75
],
[
0.6491519808769226,
0.8245760202407837,
0.25
],
[
0.1754239946603775,
0.8245760202407837,
... | {
"a": 5.899257659912109,
"b": 5.899257659912109,
"c": 4.639697074890137,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3C | hard_negative | false | null | 0 | 1.151086 | 0.605955 | true | [
"metallic"
] | null |
mp-1188032 | [
"Cl",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
17,
17
] | 8 | 2 | [
[
0.3243890106678009,
0.16219450533390045,
0.75
],
[
0.8378055095672607,
0.16219450533390045,
0.75
],
[
0.8378055095672607,
0.6756110191345215,
0.75
],
[
0.6756110191345215,
0.8378055095672607,
0.25
],
[
0.16219450533390045,
0.8378055095672607,... | {
"a": 6.1072998046875,
"b": 6.1072998046875,
"c": 5.389188766479492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Cl | hard_negative | false | null | 0 | 0.849603 | 0.111122 | true | [
"halide",
"metallic"
] | null |
mp-1188033 | [
"Zr",
"Ru"
] | [
40,
40,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32743600010871887,
0.16371800005435944,
0.75
],
[
0.8362820148468018,
0.16371800005435944,
0.75
],
[
0.8362820148468018,
0.6725640296936035,... | {
"a": 5.712100028991699,
"b": 5.712100028991699,
"c": 4.447446823120117,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrRu3 | hard_negative | false | null | 0 | 0.194549 | -0.174886 | true | [
"metallic"
] | null |
mp-1188034 | [
"Co",
"Zr"
] | [
40,
40,
27,
27,
27,
27,
27,
27
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3028410077095032,
0.1514205038547516,
0.75
],
[
0.8485795259475708,
0.1514205038547516,
0.75
],
[
0.8485795259475708,
0.6971589922904968,
... | {
"a": 5.3655619621276855,
"b": 5.3655619621276855,
"c": 4.215758800506592,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrCo3 | hard_negative | false | null | 0 | 0.125023 | -0.095515 | true | [
"metallic"
] | null |
mp-1188035 | [
"Si",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
14,
14
] | 8 | 2 | [
[
0.34546899795532227,
0.17273449897766113,
0.75
],
[
0.8272655010223389,
0.17273449897766113,
0.75
],
[
0.8272655010223389,
0.6545310020446777,
0.75
],
[
0.6545310020446777,
0.8272655010223389,
0.25
],
[
0.17273449897766113,
0.8272655010223389... | {
"a": 6.11738395690918,
"b": 6.11738395690918,
"c": 4.971086025238037,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Si | hard_negative | false | null | 0 | 0.2331 | -0.391733 | true | [
"metallic"
] | null |
mp-1188037 | [
"Br",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
35,
35
] | 8 | 2 | [
[
0.3241550028324127,
0.16207750141620636,
0.75
],
[
0.8379225134849548,
0.16207750141620636,
0.75
],
[
0.8379225134849548,
0.6758450269699097,
0.75
],
[
0.6758450269699097,
0.8379225134849548,
0.25
],
[
0.16207750141620636,
0.8379225134849548,... | {
"a": 6.180609226226807,
"b": 6.180609226226807,
"c": 5.404109954833984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Br | hard_negative | false | null | 0 | 0.712445 | 0.076962 | true | [
"halide",
"metallic"
] | null |
mp-1188039 | [
"Ge",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
32,
32
] | 8 | 2 | [
[
0.34135401248931885,
0.17067700624465942,
0.75
],
[
0.8293229937553406,
0.17067700624465942,
0.75
],
[
0.8293229937553406,
0.6586459875106812,
0.75
],
[
0.6586459875106812,
0.8293229937553406,
0.25
],
[
0.17067700624465942,
0.8293229937553406... | {
"a": 6.140340328216553,
"b": 6.140340328216553,
"c": 5.048107147216797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Ge | hard_negative | false | null | 0 | 0.185087 | -0.420471 | true | [
"metallic"
] | null |
mp-1188040 | [
"Cu",
"Zr"
] | [
40,
40,
29,
29,
29,
29,
29,
29
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3025349974632263,
0.15126749873161316,
0.75
],
[
0.8487324714660645,
0.15126749873161316,
0.75
],
[
0.8487324714660645,
0.6974650025367737,
... | {
"a": 5.655868053436279,
"b": 5.655868053436279,
"c": 4.243634223937988,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrCu3 | hard_negative | false | null | 0 | 0.087741 | -0.077772 | true | [
"metallic"
] | null |
mp-1188042 | [
"Zr",
"Hg"
] | [
40,
40,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33758094906806946,
0.16879047453403473,
0.75
],
[
0.8312095403671265,
0.16879047453403473,
0.75
],
[
0.8312095403671265,
0.6624190807342529,... | {
"a": 6.3899030685424805,
"b": 6.3899030685424805,
"c": 4.838394641876221,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrHg3 | hard_negative | false | null | 0 | 0.045693 | -0.037674 | true | [
"metallic"
] | null |
mp-1188043 | [
"Zr",
"Pt"
] | [
40,
40,
40,
40,
40,
40,
78,
78
] | 8 | 2 | [
[
0.34609800577163696,
0.17304900288581848,
0.75
],
[
0.8269510269165039,
0.17304900288581848,
0.75
],
[
0.8269510269165039,
0.653901994228363,
0.75
],
[
0.653901994228363,
0.8269510269165039,
0.25
],
[
0.17304900288581848,
0.8269510269165039,
... | {
"a": 6.081017971038818,
"b": 6.081017971038818,
"c": 5.1306281089782715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Pt | hard_negative | false | null | 0 | 0.13491 | -0.48086 | true | [
"metallic"
] | null |
mp-1188045 | [
"Mn",
"Zr"
] | [
40,
40,
25,
25,
25,
25,
25,
25
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.29756399989128113,
0.14878199994564056,
0.75
],
[
0.8512179851531982,
0.14878199994564056,
0.75
],
[
0.8512179851531982,
0.7024359703063965,... | {
"a": 5.559971809387207,
"b": 5.559971809387207,
"c": 4.376830101013184,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrMn3 | hard_negative | false | null | 0 | 0.286536 | 0.145975 | true | [
"metallic"
] | null |
mp-1188047 | [
"Y",
"Pu"
] | [
39,
39,
39,
39,
39,
39,
94,
94
] | 8 | 2 | [
[
0.3367139995098114,
0.1683569997549057,
0.75
],
[
0.8316429853439331,
0.1683569997549057,
0.75
],
[
0.8316429853439331,
0.6632859706878662,
0.75
],
[
0.6632859706878662,
0.8316429853439331,
0.25
],
[
0.1683569997549057,
0.8316429853439331,
... | {
"a": 7.200650215148926,
"b": 7.200650215148926,
"c": 5.481660842895508,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y3Pu | hard_negative | false | null | 0 | 0.128228 | 0.128228 | true | [
"metallic"
] | null |
mp-1188049 | [
"Zr",
"Sb"
] | [
40,
40,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3548380136489868,
0.1774190068244934,
0.75
],
[
0.8225809931755066,
0.1774190068244934,
0.75
],
[
0.8225809931755066,
0.6451619863510132,
... | {
"a": 6.484648704528809,
"b": 6.484648704528809,
"c": 5.598649978637695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrSb3 | hard_negative | false | null | 0 | 0.312303 | -0.161342 | true | [
"metallic"
] | null |
mp-1188050 | [
"Zn",
"Ge"
] | [
30,
30,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33684098720550537,
0.16842049360275269,
0.75
],
[
0.8315795063972473,
0.16842049360275269,
0.75
],
[
0.8315795063972473,
0.6631590127944946,... | {
"a": 5.828921794891357,
"b": 5.828921794891357,
"c": 5.122765064239502,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZnGe3 | hard_negative | false | null | 0 | 0.298075 | 0.298075 | true | [
"metallic"
] | null |
mp-1188051 | [
"Zr",
"Bi"
] | [
40,
40,
40,
40,
40,
40,
83,
83
] | 8 | 2 | [
[
0.3273431658744812,
0.1636715829372406,
0.75
],
[
0.836328387260437,
0.1636715829372406,
0.75
],
[
0.836328387260437,
0.6726568341255188,
0.75
],
[
0.6726568341255188,
0.836328387260437,
0.25
],
[
0.1636715829372406,
0.836328387260437,
0.... | {
"a": 6.3502044677734375,
"b": 6.3502044677734375,
"c": 5.273711681365967,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Bi | hard_negative | false | null | 0 | 0.094278 | -0.150766 | true | [
"metallic"
] | null |
mp-1188053 | [
"Zr",
"Ta"
] | [
40,
40,
40,
40,
40,
40,
73,
73
] | 8 | 2 | [
[
0.34240400791168213,
0.17120200395584106,
0.75
],
[
0.8287979960441589,
0.17120200395584106,
0.75
],
[
0.8287979960441589,
0.6575959920883179,
0.75
],
[
0.6575959920883179,
0.8287979960441589,
0.25
],
[
0.17120200395584106,
0.8287979960441589... | {
"a": 6.306089878082275,
"b": 6.306089878082275,
"c": 5.150981903076172,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Ta | hard_negative | false | null | 0 | 0.153261 | 0.153261 | true | [
"metallic"
] | null |
mp-1188055 | [
"Se",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
34,
34
] | 8 | 2 | [
[
0.3309530019760132,
0.1654765009880066,
0.75
],
[
0.8345234990119934,
0.1654765009880066,
0.75
],
[
0.8345234990119934,
0.6690469980239868,
0.75
],
[
0.6690469980239868,
0.8345234990119934,
0.25
],
[
0.1654765009880066,
0.8345234990119934,
... | {
"a": 6.054346084594727,
"b": 6.054346084594727,
"c": 5.219860076904297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Se | hard_negative | false | null | 0 | 0.430929 | -0.365944 | true | [
"metallic"
] | null |
mp-1188056 | [
"Zr",
"Sb"
] | [
40,
40,
40,
40,
40,
40,
51,
51
] | 8 | 2 | [
[
0.3324970006942749,
0.16624850034713745,
0.75
],
[
0.8337514996528625,
0.16624850034713745,
0.75
],
[
0.8337514996528625,
0.6675029993057251,
0.75
],
[
0.6675029993057251,
0.8337514996528625,
0.25
],
[
0.16624850034713745,
0.8337514996528625,... | {
"a": 6.290738105773926,
"b": 6.290738105773926,
"c": 5.207530975341797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Sb | hard_negative | false | null | 0 | 0.106132 | -0.472625 | true | [
"metallic"
] | null |
mp-1188058 | [
"V",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
23,
23
] | 8 | 2 | [
[
0.345753014087677,
0.1728765070438385,
0.75
],
[
0.8271235227584839,
0.1728765070438385,
0.75
],
[
0.8271235227584839,
0.654246985912323,
0.75
],
[
0.654246985912323,
0.8271235227584839,
0.25
],
[
0.1728765070438385,
0.8271235227584839,
0... | {
"a": 6.336116313934326,
"b": 6.336116313934326,
"c": 4.9196271896362305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3V | hard_negative | false | null | 0 | 0.178907 | 0.178907 | true | [
"metallic"
] | null |
mp-1188061 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
50,
50
] | 8 | 2 | [
[
0.33583971858024597,
0.16791985929012299,
0.75
],
[
0.8320801258087158,
0.16791985929012299,
0.75
],
[
0.8320801258087158,
0.6641603112220764,
0.75
],
[
0.6641603112220764,
0.8320801258087158,
0.25
],
[
0.16791985929012299,
0.8320801258087158... | {
"a": 6.310492992401123,
"b": 6.310492992401123,
"c": 5.180456638336182,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Sn | hard_negative | false | null | 0 | 0.03613 | -0.390805 | true | [
"metallic"
] | null |
mp-1188062 | [
"Sc",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
21,
21
] | 8 | 2 | [
[
0.16725465655326843,
0.8327453136444092,
0.25
],
[
0.8327453136444092,
0.6654906868934631,
0.75
],
[
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],
[
0.8327453136444092,
0.16725465655326843,
0.75
],
[
0.16725465655326843,
0.334509313106536... | {
"a": 6.520021438598633,
"b": 6.520021438598633,
"c": 5.127671241760254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Sc | hard_negative | false | null | 0 | 0 | -0.015424 | true | [
"metallic"
] | null |
mp-1188064 | [
"Ag",
"Yb"
] | [
70,
70,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.31858646869659424,
0.15929323434829712,
0.75
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[
0.8407067656517029,
0.15929323434829712,
0.75
],
[
0.8407067656517029,
0.6814135313034058,... | {
"a": 6.12023401260376,
"b": 6.12023401260376,
"c": 4.825951099395752,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbAg3 | hard_negative | false | null | 0 | 0.045363 | -0.223951 | true | [
"metallic"
] | null |
mp-1188067 | [
"Gd",
"Yb"
] | [
70,
70,
64,
64,
64,
64,
64,
64
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33568835258483887,
0.16784417629241943,
0.75
],
[
0.8321558237075806,
0.16784417629241943,
0.75
],
[
0.8321558237075806,
0.6643116474151611,... | {
"a": 7.216901779174805,
"b": 7.216901779174805,
"c": 5.835506916046143,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YbGd3 | hard_negative | false | null | 0 | 0 | -0.01693 | true | [
"metallic"
] | null |
mp-1188073 | [
"Ni",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
28,
28
] | 8 | 2 | [
[
0.6513059735298157,
0.8256530165672302,
0.25
],
[
0.8256530165672302,
0.6513059735298157,
0.75
],
[
0.8256530165672302,
0.17434699833393097,
0.75
],
[
0.34869399666786194,
0.17434699833393097,
0.75
],
[
0.17434699833393097,
0.3486939966678619... | {
"a": 6.064418315887451,
"b": 6.064418315887451,
"c": 4.896295070648193,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr3Ni | hard_negative | false | null | 0 | 0.267892 | 0.025594 | true | [
"metallic"
] | null |
mp-1188129 | [
"Zr",
"Pt"
] | [
40,
40,
40,
40,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
... | {
"a": 5.693230152130127,
"b": 5.693230152130127,
"c": 9.299959182739258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrPt3 | hard_negative | false | null | 0 | 0 | -1.138994 | true | [
"metallic"
] | null |
mp-1188147 | [
"B",
"Os"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | 20 | 2 | [
[
0.33463600277900696,
0,
0
],
[
0,
0.33463600277900696,
0
],
[
0.6653640270233154,
0.6653640270233154,
0
],
[
0.6653640270233154,
0,
0
],
[
0.33463600277900696,
0.33463600277900696,
0
],
[
0,
0.6653640270233154,
0
],
[
... | {
"a": 5.342397689819336,
"b": 5.342397689819336,
"c": 6.451084136962891,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | B4Os | hard_negative | false | null | 0 | 0.782713 | 0.641948 | true | [
"metallic"
] | null |
mp-1188285 | [
"Ga",
"Ho"
] | [
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
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0.75
],
[
0.5,
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0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
... | {
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"b": 6.075591087341309,
"c": 9.351410865783691,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HoGa3 | hard_negative | false | null | 0 | 0.012026 | -0.547403 | true | [
"metallic"
] | null |
mp-11883 | [
"Mg",
"Ir"
] | [
12,
12,
12,
12,
77,
77,
77,
77,
77,
77,
77,
77
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0694543868303299
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
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]... | {
"a": 5.1744914054870605,
"b": 5.1744914054870605,
"c": 8.400335311889648,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgIr2 | hard_negative | false | null | 0 | 0 | -0.29315 | true | [
"metallic"
] | null |
mp-1188814 | [
"Al",
"Ru"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
44,
44,
44,
44
] | 16 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
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0.5
],
[
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0.5,
0.5
],
[
0.6729040145874023,
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0.75
],
[
0.16354799270629883,
0.8364520072937012,
... | {
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"b": 5.459077835083008,
"c": 8.942605972290039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Al3Ru | hard_negative | false | null | 0 | 0.177011 | -0.433946 | true | [
"metallic"
] | null |
mp-1188998 | [
"Pd",
"Np"
] | [
93,
93,
93,
93,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0,
0,
0.5
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[
0,
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0
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[
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],
[
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[
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],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
... | {
"a": 5.854076862335205,
"b": 5.854076862335205,
"c": 9.580053329467773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NpPd3 | hard_negative | false | null | 0 | 0 | -0.743604 | true | [
"metallic"
] | null |
mp-1189228 | [
"Zn",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 20 | 2 | [
[
0,
0,
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],
[
0,
0,
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],
[
0,
0,
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],
[
0,
0,
0.08439499884843826
],
[
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0.6666666865348816,
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],
[
0.6666666865348816,
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"b": 5.621782302856445,
"c": 19.469417572021484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y2Zn3 | hard_negative | false | null | 0 | 0.530211 | 0.137566 | true | [
"metallic"
] | null |
mp-1189303 | [
"B",
"Ta"
] | [
73,
73,
73,
73,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
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0.75
],
[
0.3333333432674408,
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],
[
0,
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],
[
0,
0,
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],
[
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0,
0
],
[
0,
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0
],
[
0.6633129715919495,
... | {
"a": 5.31587553024292,
"b": 5.31587553024292,
"c": 6.783030033111572,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TaB4 | hard_negative | false | null | 0 | 0.459901 | 0.062342 | true | [
"metallic"
] | null |
mp-1189793 | [
"Ti",
"Pt"
] | [
22,
22,
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
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],
[
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[
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],
[
0,
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0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]... | {
"a": 5.555428981781006,
"b": 5.555428981781006,
"c": 9.047897338867188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiPt3 | hard_negative | false | null | 0 | 0.002388 | -0.925168 | true | [
"metallic"
] | null |
mp-1190213 | [
"B",
"Re"
] | [
75,
75,
75,
75,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
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],
[
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],
[
0,
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],
[
0,
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],
[
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0,
0
],
[
0,
0.337581992149353,
0
],
[
0.662418007850647,
0... | {
"a": 5.454348087310791,
"b": 5.454348087310791,
"c": 6.18578577041626,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ReB4 | hard_negative | false | null | 0 | 0.814596 | 0.545397 | true | [
"metallic"
] | null |
mp-1190275 | [
"C",
"Ir"
] | [
77,
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3321079909801483,
0,
0
],
[
0,
0.3321079909801483,
0
],
[
0.6678919792175293,
... | {
"a": 4.2379937171936035,
"b": 4.2379937171936035,
"c": 13.819339752197266,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | IrC4 | hard_negative | false | null | 0 | 0.923265 | 0.923265 | true | [
"metallic"
] | null |
mp-1190681 | [
"Fe",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0,
0,
0.40533551573753357
],
[
0,
0,
0.5946645140647888
],
[
0,
0,
0.9053354859352112
],
[
0,
0,
0.09466449171304703
],
[
0.3333333432674408,
0.6666666865348816,
0.6562243700027466
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 5.023075103759766,
"b": 5.023075103759766,
"c": 16.426382064819336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrFe2 | hard_negative | false | null | 0 | 0.002468 | -0.278216 | true | [
"metallic"
] | null |
mp-1190697 | [
"Sc",
"Fe"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0,
0,
0.40654847025871277
],
[
0,
0,
0.5934515595436096
],
[
0,
0,
0.9065484404563904
],
[
0,
0,
0.09345153719186783
],
[
0.3333333432674408,
0.6666666865348816,
0.6563693284988403
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 4.937122821807861,
"b": 4.937122821807861,
"c": 16.088478088378906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScFe2 | hard_negative | false | null | 0 | 0.00844 | -0.265503 | true | [
"metallic"
] | null |
mp-1190774 | [
"Ga",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 22 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.8468350172042847,
0.6936699748039246,
0.75
],
[
0.30632999539375305,
0.15316499769687653,
... | {
"a": 8.940442085266113,
"b": 8.940442085266113,
"c": 5.4712910652160645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ta6Ga5 | hard_negative | false | null | 0 | 0.055313 | -0.276392 | true | [
"metallic"
] | null |
mp-1190852 | [
"Si",
"La"
] | [
57,
57,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.522773027420044,
0.47722700238227844,
0.25
],
[
0.522773027420044,
0.045545998960733414,
... | {
"a": 9.499658584594727,
"b": 9.499658584594727,
"c": 4.835430145263672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaSi10 | hard_negative | false | null | 0 | 0.254306 | 0.06115 | true | [
"metallic"
] | null |
mp-1190880 | [
"Mn",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
[
0,
0,
0.4063679873943329
],
[
0,
0,
0.5936319828033447
],
[
0,
0,
0.9063680171966553
],
[
0,
0,
0.09363199770450592
],
[
0.3333333432674408,
0.6666666865348816,
0.6558459997177124
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 4.9473652839660645,
"b": 4.9473652839660645,
"c": 16.138797760009766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfMn2 | hard_negative | false | null | 0 | 0.01477 | -0.115232 | true | [
"metallic"
] | null |
mp-1191009 | [
"Co",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0,
0,
0.9061030149459839
],
[
0,
0,
0.09389699995517731
],
[
0,
0,
0.4061029851436615
],
[
0,
0,
0.5938969850540161
],
[
0.6666666865348816,
0.3333333432674408,
0.15621784329414368
],
[
0.3333333432674408,
0.6666666865348816,
... | {
"a": 4.801666259765625,
"b": 4.801666259765625,
"c": 15.802816390991211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbCo2 | hard_negative | false | null | 0 | 0.015002 | -0.131494 | true | [
"metallic"
] | null |
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