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-849081 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.006926333531737328
],
[
0.3333333432674408,
0.6666666865348816,
0.16238567233085632
],
[
0.6666666865348816,
0.3333333432674408,
0.33292433619499207
],
[
0,
0,
0.3300960063934326
],
[
0.3333333432674408,
... | {
"a": 5.909503936767578,
"b": 5.909503936767578,
"c": 16.66283416748047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Cr2S3 | hard_negative | false | null | 0 | 0.299641 | -0.693736 | true | [
"sulfide",
"metallic"
] | null |
mp-1182789 | [
"Cl",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 96 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.70831298828125
],
[
0,
0,
0.5414419770240784
],
[
0.6666666865348816,
0.3333333432674408,
0.5420290231704712
],
[
0.3333333432674408,
0.6666666865348816,
0.04181100055575371
],
[
0.6666666865348816,
0... | {
"a": 6.181822299957275,
"b": 6.181822299957275,
"c": 73.8529052734375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | FeCl3 | hard_negative | false | null | 0.0421 | 0.000755 | -1.163926 | false | [
"halide"
] | null |
mp-1209041 | [
"Si",
"Ni"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 34 | 2 | [
[
0.9924321174621582,
0.3290388286113739,
0.6774412989616394
],
[
0.007567910011857748,
0.6709611415863037,
0.3225587010383606
],
[
0.3366067409515381,
0.007567910011857748,
0.6774412989616394
],
[
0.6633932590484619,
0.9924321174621582,
0.3225587010383606... | {
"a": 6.622173309326172,
"b": 6.622173309326172,
"c": 9.519820213317871,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Si9Ni25 | hard_negative | false | null | 0 | 0.011552 | -0.438077 | true | [
"metallic"
] | null |
mp-1216292 | [
"Co",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 21 | 2 | [
[
0.24957934021949768,
0.02668866701424122,
0.2515929937362671
],
[
0.7771093249320984,
0.7504206895828247,
0.2515929937362671
],
[
0.9733113050460815,
0.22289066016674042,
0.2515929937362671
],
[
0.7504206895828247,
0.9733113050460815,
0.7484070062637329
... | {
"a": 11.335716247558594,
"b": 11.335716247558594,
"c": 4.096414089202881,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Y4Co3 | hard_negative | false | null | 0 | 0.0331 | -0.113848 | true | [
"metallic"
] | null |
mp-1217007 | [
"Co",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 21 | 2 | [
[
0.6199549436569214,
0.48626211285591125,
0.7493404150009155
],
[
0.5137379169464111,
0.13369284570217133,
0.7493404150009155
],
[
0.8663071393966675,
0.3800450265407562,
0.7493404150009155
],
[
0.3800450265407562,
0.5137379169464111,
0.2506595551967621
... | {
"a": 11.006948471069336,
"b": 11.006948471069336,
"c": 4.010830879211426,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Tm4Co3 | hard_negative | false | null | 0 | 0 | -0.21136 | true | [
"metallic"
] | null |
mp-1217743 | [
"Co",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 21 | 2 | [
[
0.6195266842842102,
0.4856719672679901,
0.7499520778656006
],
[
0.5143280029296875,
0.1338547021150589,
0.7499520778656006
],
[
0.8661453127861023,
0.3804733157157898,
0.7499520778656006
],
[
0.3804733157157898,
0.5143280029296875,
0.250047892332077
],... | {
"a": 11.31552505493164,
"b": 11.31552505493164,
"c": 4.038810729980469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Tb4Co3 | hard_negative | false | null | 0 | 0.014821 | -0.137214 | true | [
"metallic"
] | null |
mp-1219339 | [
"Si",
"Rh"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 33 | 2 | [
[
0.16560900211334229,
0.5497120022773743,
0.2500790059566498
],
[
0.45028799772262573,
0.615896999835968,
0.2500790059566498
],
[
0.384103000164032,
0.8343909978866577,
0.2500790059566498
],
[
0.8343909978866577,
0.45028799772262573,
0.7499210238456726
... | {
"a": 11.998597145080566,
"b": 11.998597145080566,
"c": 3.6340479850769043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Si13Rh20 | hard_negative | false | null | 0 | 0.05579 | -0.788048 | true | [
"metallic"
] | null |
mp-1222465 | [
"Co",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 21 | 2 | [
[
0.5136610269546509,
0.37997716665267944,
0.2507147789001465
],
[
0.8663161396980286,
0.4863389730453491,
0.2507147789001465
],
[
0.6200228333473206,
0.13368384540081024,
0.2507147789001465
],
[
0.4863389730453491,
0.6200228333473206,
0.7492852210998535
... | {
"a": 10.897445678710938,
"b": 10.897445678710938,
"c": 3.966366767883301,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Lu4Co3 | hard_negative | false | null | 0 | 0 | -0.244287 | true | [
"metallic"
] | null |
mp-1224199 | [
"Co",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 21 | 2 | [
[
0.8663191795349121,
0.38035547733306885,
0.749607503414154
],
[
0.6196445226669312,
0.48596370220184326,
0.749607503414154
],
[
0.5140362977981567,
0.1336808055639267,
0.749607503414154
],
[
0.1336808055639267,
0.6196445226669312,
0.25039252638816833
]... | {
"a": 11.135848045349121,
"b": 11.135848045349121,
"c": 4.043486595153809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Ho4Co3 | hard_negative | false | null | 0 | 0.01272 | -0.167989 | true | [
"metallic"
] | null |
mp-1225451 | [
"Co",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 21 | 2 | [
[
0.6191365122795105,
0.4847851097583771,
0.7484198808670044
],
[
0.5152149200439453,
0.1343514323234558,
0.7484198808670044
],
[
0.8656485676765442,
0.3808634877204895,
0.7484198808670044
],
[
0.3808634877204895,
0.5152149200439453,
0.2515801191329956
]... | {
"a": 11.26549243927002,
"b": 11.26549243927002,
"c": 4.015587329864502,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Dy4Co3 | hard_negative | false | null | 0 | 0.015904 | -0.148965 | true | [
"metallic"
] | null |
mp-1225765 | [
"Co",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 21 | 2 | [
[
0.5141505599021912,
0.13399077951908112,
0.7496225237846375
],
[
0.8660092353820801,
0.38015976548194885,
0.7496225237846375
],
[
0.6198402643203735,
0.4858494699001312,
0.7496225237846375
],
[
0.4858494699001312,
0.8660092353820801,
0.25037747621536255
... | {
"a": 11.06369686126709,
"b": 11.06369686126709,
"c": 4.022634983062744,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Er4Co3 | hard_negative | false | null | 0 | 0.015228 | -0.191864 | true | [
"metallic"
] | null |
mp-1225806 | [
"Co",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 21 | 2 | [
[
0.5143240094184875,
0.3794400095939636,
0.25082799792289734
],
[
0.8651160001754761,
0.48567599058151245,
0.25082799792289734
],
[
0.6205599904060364,
0.13488399982452393,
0.25082799792289734
],
[
0.48567599058151245,
0.6205599904060364,
0.74917197227478... | {
"a": 11.327790260314941,
"b": 11.327790260314941,
"c": 4.0785908699035645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Gd4Co3 | hard_negative | false | null | 0 | 0 | -0.123765 | true | [
"metallic"
] | null |
mp-15843 | [
"Ge",
"Pd"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 34 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.02038717083632946
],
[
0.3333333432674408,
0.6666666865348816,
0.9796128273010254
],
[
0.343293160200119,
0.3358500003814697,
0.3214455842971802
],
[
0.9925568699836731,
0.656706869602203... | {
"a": 7.409067153930664,
"b": 7.409067153930664,
"c": 10.661861419677734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Ge9Pd25 | hard_negative | false | null | 0 | 0.011116 | -0.453063 | true | [
"metallic"
] | null |
mp-32644 | [
"Cl",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 51 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.7873759865760803
],
[
0.3333333432674408,
0.6666666865348816,
0.9562960267066956
],
[
0.3333333432674408,
0.6666666865348816,
0.127237007021904
],
[
0.3333333432674408,
0.6666666865348816,
0.2949570119380951
],... | {
"a": 8.185422897338867,
"b": 8.185422897338867,
"c": 23.352092742919922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | Pr5Cl12 | hard_negative | false | null | 0 | 0.08935 | -2.350917 | true | [
"halide",
"metallic"
] | null |
mp-567550 | [
"In",
"Au"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 60 | 2 | [
[
0.690750002861023,
0.1658100038766861,
0.4608980119228363
],
[
0.524940013885498,
0.690750002861023,
0.5391020178794861
],
[
0.14104099571704865,
0.6431009769439697,
0.04123599827289581
],
[
0.4979400038719177,
0.14104099571704865,
0.9587640166282654
]... | {
"a": 12.509380340576172,
"b": 12.509380340576172,
"c": 8.749732971191406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | In3Au7 | hard_negative | false | null | 0 | 0.002375 | -0.171849 | true | [
"metallic"
] | null |
mp-672264 | [
"N",
"W"
] | [
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 38 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.007833999581634998
],
[
0.6666666865348816,
0.3333333432674408,
0.9921659827232361
],
[
0.46511632204055786,
0.2373056709766388,
0.8430489897727966
],
[
0.22781066596508026,
0.46511632204055786,
0.156950995326042... | {
"a": 9.51656436920166,
"b": 9.51656436920166,
"c": 7.315269947052002,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | WN18 | general_inorganic | false | null | 1.7919 | 0.646768 | 0.573438 | false | null | null |
mp-1074405 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 42 | 2 | [
[
0.7593996524810791,
0.6510473489761353,
0.49437034130096436
],
[
0.8916476368904114,
0.2406003326177597,
0.49437034130096436
],
[
0,
0,
0.5
],
[
0.34895268082618713,
0.10835233330726624,
0.49437034130096436
],
[
0.10835233330726624,
0.7593996... | {
"a": 10.79848861694336,
"b": 10.79848861694336,
"c": 7.933253288269043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Mg4Si3 | hard_negative | false | null | 0 | 0.138242 | 0.045157 | true | [
"metallic"
] | null |
mp-1078114 | [
"Cl",
"Re"
] | [
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 21 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3635932207107544,
0.34036919474601746,
0.2543138563632965
],
[
0.9767760038375854,
0.63640677928924... | {
"a": 6.0964813232421875,
"b": 6.0964813232421875,
"c": 16.656164169311523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ReCl6 | hard_negative | false | null | 0 | 0 | -0.614097 | true | [
"halide",
"metallic"
] | null |
mp-1078195 | [
"Si",
"I"
] | [
14,
14,
14,
14,
14,
14,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.28216439485549927
],
[
0,
0,
0.05116894096136093
],
[
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[
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} | 148 | SiI3 | general_inorganic | false | null | 2.9566 | 0 | -0.656745 | false | [
"halide"
] | null |
mp-1080320 | [
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... | 54 | 2 | [
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[
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} | 148 | CeSe2 | general_inorganic | false | null | 0.2701 | 0.356342 | -1.582786 | false | null | null |
mp-1101826 | [
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16
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} | 148 | Ir3S8 | hard_negative | false | null | 0 | 0 | -0.421794 | true | [
"sulfide",
"metallic"
] | null |
mp-1102303 | [
"Na",
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"alpha": 90,
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} | 148 | NaPu | hard_negative | false | null | 0 | 0.588802 | 0.588802 | true | [
"metallic"
] | null |
mp-1103688 | [
"Nd",
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} | 148 | Nd3Pt4 | hard_negative | false | null | 0 | 0.011985 | -1.085074 | true | [
"metallic"
] | null |
mp-1103692 | [
"Rh",
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} | 148 | Ce3Rh2 | hard_negative | false | null | 0 | 0.032866 | -0.610885 | true | [
"metallic"
] | null |
mp-1103851 | [
"Pd",
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} | 148 | Ce3Pd4 | hard_negative | false | null | 0 | 0 | -0.795991 | true | [
"metallic"
] | null |
mp-1103863 | [
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} | 148 | Ho3Pt4 | hard_negative | false | null | 0 | 0.003519 | -1.361814 | true | [
"metallic"
] | null |
mp-1103963 | [
"Pd",
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} | 148 | Lu3Pd4 | hard_negative | false | null | 0 | 0 | -1.024979 | true | [
"metallic"
] | null |
mp-1103985 | [
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[
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} | 148 | Nd3Pt2 | hard_negative | false | null | 0 | 0.006927 | -0.932935 | true | [
"metallic"
] | null |
mp-1104019 | [
"Y",
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] | 42 | 2 | [
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[
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... | {
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} | 148 | Y3Pd4 | hard_negative | false | null | 0 | 0 | -0.93508 | true | [
"metallic"
] | null |
mp-1104074 | [
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[
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} | 148 | Sr3Pt2 | hard_negative | false | null | 0 | 0 | -0.788312 | true | [
"metallic"
] | null |
mp-1104088 | [
"Pd",
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46
] | 42 | 2 | [
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[
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"gamma": 120
} | 148 | Tb3Pd4 | hard_negative | false | null | 0 | 0 | -0.960877 | true | [
"metallic"
] | null |
mp-1104136 | [
"Er",
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] | 42 | 2 | [
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[
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} | 148 | Er3Pt4 | hard_negative | false | null | 0 | 0.003951 | -1.373413 | true | [
"metallic"
] | null |
mp-1104158 | [
"Rh",
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] | 45 | 2 | [
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[
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... | {
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} | 148 | Pr3Rh2 | hard_negative | false | null | 0 | 0 | -0.573743 | true | [
"metallic"
] | null |
mp-1104164 | [
"Ba",
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] | [
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] | 45 | 2 | [
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[
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} | 148 | Ba3Au2 | hard_negative | false | null | 0 | 0 | -0.606023 | true | [
"metallic"
] | null |
mp-1104177 | [
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[
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} | 148 | Pr3Pt2 | hard_negative | false | null | 0 | 0.011333 | -0.896489 | true | [
"metallic"
] | null |
mp-1104184 | [
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] | 42 | 2 | [
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mp-1104199 | [
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mp-1104206 | [
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mp-1104294 | [
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mp-1104303 | [
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mp-1104311 | [
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mp-1104388 | [
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mp-1104399 | [
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} | 148 | Dy3Pd4 | hard_negative | false | null | 0 | 0 | -0.972569 | true | [
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mp-1104435 | [
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} | 148 | La3Pd4 | hard_negative | false | null | 0 | 0 | -0.865354 | true | [
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mp-1104457 | [
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} | 148 | Eu3Au2 | hard_negative | false | null | 0 | 0 | -0.691729 | true | [
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mp-1104495 | [
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} | 148 | La3Rh2 | hard_negative | false | null | 0 | 0.006689 | -0.661729 | true | [
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mp-1104661 | [
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} | 148 | Ca3Pd2 | hard_negative | false | null | 0 | 0 | -0.61495 | true | [
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mp-1104664 | [
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} | 148 | Dy3Pt4 | hard_negative | false | null | 0 | 0.001948 | -1.352226 | true | [
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mp-1104675 | [
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} | 148 | Tm3Pd4 | hard_negative | false | null | 0 | 0 | -1.008149 | true | [
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] | null |
mp-1104698 | [
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} | 148 | Eu3Pt2 | hard_negative | false | null | 0 | 0 | -0.863425 | true | [
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mp-1104731 | [
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} | 148 | Ce3Pt2 | hard_negative | false | null | 0 | 0.031002 | -0.955869 | true | [
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mp-1104743 | [
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} | 148 | Nd3Rh2 | hard_negative | false | null | 0 | 0 | -0.61556 | true | [
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mp-1104753 | [
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[
0.580579400062561,
0.651128888130188... | {
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"c": 17.38578224182129,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | La3Pt2 | hard_negative | false | null | 0 | 0.005386 | -1.073695 | true | [
"metallic"
] | null |
mp-1104774 | [
"Pd",
"Er"
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46,
46
] | 42 | 2 | [
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[
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"alpha": 90,
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"gamma": 120
} | 148 | Er3Pd4 | hard_negative | false | null | 0 | 0 | -0.993085 | true | [
"metallic"
] | null |
mp-1104800 | [
"Sm",
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] | [
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78,
78,
78,
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78,
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78
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[
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"alpha": 90,
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"gamma": 120
} | 148 | Sm3Pt4 | hard_negative | false | null | 0 | 0.003384 | -1.135396 | true | [
"metallic"
] | null |
mp-1104814 | [
"Ni",
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67,
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67,
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28,
28,
28,
28,
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28,
28,
28,
28
] | 45 | 2 | [
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[
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"alpha": 90,
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"gamma": 120
} | 148 | Ho3Ni2 | hard_negative | false | null | 0 | 0.018188 | -0.356166 | true | [
"metallic"
] | null |
mp-1104856 | [
"La",
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78,
78,
78,
78,
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78,
78,
78,
78
] | 42 | 2 | [
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[
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[
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} | 148 | La3Pt4 | hard_negative | false | null | 0 | 0.003908 | -1.255424 | true | [
"metallic"
] | null |
mp-1104864 | [
"Tb",
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78,
78,
78,
78,
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78,
78,
78
] | 42 | 2 | [
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[
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"gamma": 120
} | 148 | Tb3Pt4 | hard_negative | false | null | 0 | 0.000179 | -1.340011 | true | [
"metallic"
] | null |
mp-1104877 | [
"Lu",
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78,
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78,
78
] | 42 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 148 | Lu3Pt4 | hard_negative | false | null | 0 | 0.005473 | -1.402308 | true | [
"metallic"
] | null |
mp-1105001 | [
"Tm",
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] | [
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78,
78,
78,
78,
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78,
78
] | 42 | 2 | [
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[
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0.0966068431735038... | {
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"c": 5.654594421386719,
"alpha": 90,
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"gamma": 120
} | 148 | Tm3Pt4 | hard_negative | false | null | 0 | 0.004839 | -1.388355 | true | [
"metallic"
] | null |
mp-1105083 | [
"Pd",
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] | [
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90,
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46
] | 42 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 120
} | 148 | Th3Pd4 | hard_negative | false | null | 0 | 0 | -0.832305 | true | [
"metallic"
] | null |
mp-1105286 | [
"Pd",
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] | [
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63,
63,
63,
63,
63,
63,
63,
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] | 45 | 2 | [
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[
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... | {
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"c": 17.313186645507812,
"alpha": 90,
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"gamma": 120
} | 148 | Eu3Pd2 | hard_negative | false | null | 0 | 0 | -0.630571 | true | [
"metallic"
] | null |
mp-1195805 | [
"Ga",
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] | [
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31,
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31,
31,
31,
31,
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31,
... | 147 | 2 | [
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[
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"gamma": 120
} | 148 | Ga41Mo8 | hard_negative | false | null | 0 | 0.002637 | -0.133334 | true | [
"metallic"
] | null |
mp-1199295 | [
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48,
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... | 147 | 2 | [
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[
0.01502985... | {
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"alpha": 90,
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"gamma": 120
} | 148 | Cd41Ir8 | hard_negative | false | null | 0 | 0 | -0.099036 | true | [
"metallic"
] | null |
mp-1215377 | [
"O",
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] | [
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40,
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] | 45 | 2 | [
[
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[
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[
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[
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... | {
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"b": 5.652337551116943,
"c": 31.125831604003906,
"alpha": 90,
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"gamma": 120
} | 148 | Zr4O | hard_negative | false | null | 0 | 0 | -1.240729 | true | [
"oxide",
"metallic"
] | null |
mp-1215634 | [
"Zr",
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] | [
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40,
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] | 30 | 2 | [
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[
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0.33... | {
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"c": 20.26487159729004,
"alpha": 90,
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"gamma": 120
} | 148 | Zr2Te3 | hard_negative | false | null | 0 | 0.001632 | -1.074035 | true | [
"metallic"
] | null |
mp-1217180 | [
"Ti",
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] | [
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] | 30 | 2 | [
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[
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0.333... | {
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ti2Te3 | hard_negative | false | null | 0 | 0.004201 | -0.847946 | true | [
"metallic"
] | null |
mp-1217357 | [
"Te",
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] | [
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52,
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77,
77,
77,
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77
] | 33 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 120
} | 148 | Te8Ir3 | hard_negative | false | null | 0 | 0 | -0.304145 | true | [
"metallic"
] | null |
mp-1218673 | [
"Zn",
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] | [
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... | 165 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 148 | Sr4Zn51 | hard_negative | false | null | 0 | 0.006455 | -0.195849 | true | [
"metallic"
] | null |
mp-1224444 | [
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] | 30 | 2 | [
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0.6666666865348816,
0.33... | {
"a": 7.0056538581848145,
"b": 7.0056538581848145,
"c": 19.79159927368164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Hf2Te3 | hard_negative | false | null | 0 | 0.018905 | -0.899685 | true | [
"metallic"
] | null |
mp-1226090 | [
"Co",
"Te"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 33 | 2 | [
[
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[
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... | {
"a": 6.811436653137207,
"b": 6.811436653137207,
"c": 16.067232131958008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Co5Te6 | hard_negative | false | null | 0 | 0.079322 | -0.071944 | true | [
"metallic"
] | null |
mp-1227465 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 165 | 2 | [
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[
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[
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"c": 42.03596496582031,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ca4Zn51 | hard_negative | false | null | 0 | 0 | -0.153463 | true | [
"metallic"
] | null |
mp-1227723 | [
"Zn",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 165 | 2 | [
[
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[
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[
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... | {
"a": 8.606521606445312,
"b": 8.606521606445312,
"c": 41.83481216430664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Eu4Zn51 | hard_negative | false | null | 0 | 0 | -0.179616 | true | [
"metallic"
] | null |
mp-1237171 | [
"K",
"Pu"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94
] | 36 | 2 | [
[
0.934799313545227,
0.8173836469650269,
0.666188657283783
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[
0.18261633813381195,
0.1174156665802002,
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[
0.8825843334197998,
0.06520066410303116,
0.666188657283783
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[
0.06520066410303116,
0.18261633813381195,
0.33381134271621704
... | {
"a": 14.136212348937988,
"b": 14.136212348937988,
"c": 9.420573234558105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | KPu | hard_negative | false | null | 0 | 0.853701 | 0.853701 | true | [
"metallic"
] | null |
mp-12612 | [
"Ag",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 45 | 2 | [
[
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[
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[
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[
0.24162814021110535,
0.9789395332336426,
0.09368102252483368
... | {
"a": 10.560530662536621,
"b": 10.560530662536621,
"c": 19.47428321838379,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ba3Ag2 | hard_negative | false | null | 0 | 0 | -0.224837 | true | [
"metallic"
] | null |
mp-12699 | [
"Ca",
"Au"
] | [
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
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20,
79,
79,
79,
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79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 42 | 2 | [
[
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0.6209220886230469,
0.9041429162025452
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[
0.045744575560092926,
0.8372874855995178,
0.23747627437114716
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[
0.8293792009353638,
0.5417904257774353,
0.5708096027374268
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[
0.5417904257774353,
0.7124112248420715,
0.42919039726257324... | {
"a": 13.729254722595215,
"b": 13.729254722595215,
"c": 5.994297981262207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ca3Au4 | hard_negative | false | null | 0 | 0 | -0.828232 | true | [
"metallic"
] | null |
mp-12712 | [
"Zr",
"Pd"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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46,
46,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 42 | 2 | [
[
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0.11661973595619202,
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[
0.21671360731124878,
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0.7766041159629822
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[
0.29050934314727783,
0.840556263923645,
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[
0.17388960719108582,
0.21671360731124878,
0.22339589893817... | {
"a": 12.558558464050293,
"b": 12.558558464050293,
"c": 5.560004711151123,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Zr3Pd4 | hard_negative | false | null | 0 | 0.017021 | -0.729441 | true | [
"metallic"
] | null |
mp-12788 | [
"Nd",
"Au"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
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60,
60,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 42 | 2 | [
[
0.8302010893821716,
0.7870564460754395,
0.7699922323226929
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[
0.6235220432281494,
0.5031322836875916,
0.10332553833723068
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[
0.546276867389679,
0.709811270236969,
0.4366588592529297
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[
0.83646559715271,
0.546276867389679,
0.5633411407470703
],
... | {
"a": 13.853861808776855,
"b": 13.853861808776855,
"c": 6.153199195861816,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Nd3Au4 | hard_negative | false | null | 0 | 0 | -0.808723 | true | [
"metallic"
] | null |
mp-1391848 | [
"F",
"Cr"
] | [
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24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 21 | 2 | [
[
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0
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[
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[
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[
0.2921166718006134,
0.29747793078422546,
0.07648205012083054
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[
0.005361250136047602,
0.70788335800... | {
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"b": 4.804807662963867,
"c": 13.107645034790039,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CrF6 | general_inorganic | false | null | 2.0863 | 0 | -2.063723 | false | [
"halide"
] | null |
mp-1396578 | [
"F",
"Te"
] | [
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52,
52,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 21 | 2 | [
[
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[
0.9692878723144531,
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0.25656718015670776
],
[
0.3716440498828888,
0.34093192219734... | {
"a": 5.016505241394043,
"b": 5.016505241394043,
"c": 13.803919792175293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TeF6 | general_inorganic | false | null | 4.4352 | 0.000458 | -2.161807 | false | [
"halide"
] | null |
mp-1407 | [
"Se",
"Rh"
] | [
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45,
45,
45,
45,
45,
45,
45,
45,
34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 33 | 2 | [
[
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[
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[
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[
0.8333333134651184,
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]... | {
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"b": 8.572674751281738,
"c": 10.294747352600098,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Rh3Se8 | hard_negative | false | null | 0 | 0 | -0.455 | true | [
"metallic"
] | null |
mp-1524446 | [
"F",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
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[
0,
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0
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[
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0.5
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[
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[
0.6666666865348816,
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[
0.33333334... | {
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"c": 14.142973899841309,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | PdF3 | general_inorganic | false | null | 1.0487 | 0 | -1.452076 | false | [
"halide"
] | null |
mp-17391 | [
"Rh",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 45 | 2 | [
[
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[
0.2460089474916458,
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[
0.015079366974532604,
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0.09384854137897491
],
[
0.6515873074531555,
0.5793423056602478,
0.239484786987304... | {
"a": 8.740144729614258,
"b": 8.740144729614258,
"c": 16.6405086517334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Sm3Rh2 | hard_negative | false | null | 0 | 0 | -0.669971 | true | [
"metallic"
] | null |
mp-17659 | [
"Mg",
"Al"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 159 | 2 | [
[
0.2235056608915329,
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],
[
0.601729691028595,
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[
0.17476466298103333,
0.3982703387737274,
0.20694133639335632
],
[
0.4431610107421875,
0.5080980062484741,
0.12639200687408447... | {
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"b": 12.793211936950684,
"c": 21.662229537963867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Mg23Al30 | hard_negative | false | null | 0 | 0.000706 | -0.010167 | true | [
"metallic"
] | null |
mp-17717 | [
"Pd",
"Pu"
] | [
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46,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 42 | 2 | [
[
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[
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[
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],
[
0.952346682548523,
0.1647903323173523,
0.7599113583564758
],... | {
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"b": 13.409707069396973,
"c": 5.770842552185059,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Pu3Pd4 | hard_negative | false | null | 0 | 0.077981 | -0.290217 | true | [
"metallic"
] | null |
mp-21021 | [
"Se",
"Mo"
] | [
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42,
42,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 42 | 2 | [
[
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],
[
0.8491183519363403,
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],
[
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0.6046366691589355
],
[
0.018767666071653366,
0.8491183519363403,
0.39536333084106... | {
"a": 9.686360359191895,
"b": 9.686360359191895,
"c": 11.357888221740723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Mo3Se4 | hard_negative | false | null | 0 | 0.060871 | -0.581932 | true | [
"metallic"
] | null |
mp-2164 | [
"S",
"Mo"
] | [
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42,
42,
42,
42,
42,
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16,
16,
16,
16,
16,
16,
16,
16,
16
] | 42 | 2 | [
[
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],
[
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[
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],
[
0.9839733242988586,
0.8227956891059875,
0.61066967248916... | {
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"b": 9.288858413696289,
"c": 10.98410415649414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Mo3S4 | hard_negative | false | null | 0 | 0.064812 | -0.763311 | true | [
"sulfide",
"metallic"
] | null |
mp-21965 | [
"V",
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] | [
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23,
23,
23,
23,
23,
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23,
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 147 | 2 | [
[
0.6896672248840332,
0.7036457657814026,
0.5987684726715088
],
[
0.013978483155369759,
0.3103327453136444,
0.5987684726715088
],
[
0.2963542640209198,
0.9860215187072754,
0.5987684726715088
],
[
0.3103327453136444,
0.2963542640209198,
0.4012315273284912
... | {
"a": 13.843509674072266,
"b": 13.843509674072266,
"c": 14.777128219604492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | V8Ga41 | hard_negative | false | null | 0 | 0 | -0.175336 | true | [
"metallic"
] | null |
mp-22083 | [
"O",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 57 | 2 | [
[
0.74119633436203,
0.9525506496429443,
0.650330662727356
],
[
0.04744933173060417,
0.7886456847190857,
0.650330662727356
],
[
0.2113543301820755,
0.25880366563796997,
0.650330662727356
],
[
0.25880366563796997,
0.04744933173060417,
0.34966933727264404
]... | {
"a": 10.140951156616211,
"b": 10.140951156616211,
"c": 9.417192459106445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Tb7O12 | hard_negative | false | null | 0 | 0.058305 | -3.609493 | true | [
"oxide",
"metallic"
] | null |
mp-22437 | [
"P",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 114 | 2 | [
[
0.22302299737930298,
0.8664939999580383,
0.6872950196266174
],
[
0.31013765931129456,
0.11031033098697662,
0.02062833309173584
],
[
0.46683934330940247,
0.023195667192339897,
0.35396167635917664
],
[
0.4436436593532562,
0.46683934330940247,
0.64603835344... | {
"a": 15.767496109008789,
"b": 15.767496109008789,
"c": 8.393983840942383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Re6P13 | hard_negative | false | null | 0 | 0.004795 | -0.424694 | true | [
"metallic"
] | null |
mp-22671 | [
"O",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 57 | 2 | [
[
0,
0,
0
],
[
0.9503450393676758,
0.7405009865760803,
0.3487359583377838
],
[
0.2594989836215973,
0.20984403789043427,
0.3487359583377838
],
[
0.7901559472084045,
0.04965494945645332,
0.3487359583377838
],
[
0.04965494945645332,
0.259498983621... | {
"a": 10.585555076599121,
"b": 10.585555076599121,
"c": 9.815739631652832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Pr7O12 | hard_negative | false | null | 0 | 0.03434 | -3.400515 | true | [
"oxide",
"metallic"
] | null |
mp-22849 | [
"I",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.0002187033387599513
],
[
0,
0,
0.3331146240234375
],
[
0.3333333432674408,
0.6666666865348816,
0.3335520327091217
],
[
0.6666666865348816,
0.3333333432674408,
0.6664479374885559
],
[
0,
0,
0.66688... | {
"a": 7.673539638519287,
"b": 7.673539638519287,
"c": 21.63838768005371,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | BiI3 | general_inorganic | false | null | 2.5349 | 0 | -0.766387 | false | [
"halide"
] | null |
mp-23165 | [
"Br",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 144 | 2 | [
[
0.7276127934455872,
0.026609405875205994,
0.5038062334060669
],
[
0.6323299407958984,
0.9390538930892944,
0.1704729199409485
],
[
0.6400572657585144,
0.03433673083782196,
0.8371396064758301
],
[
0.9390538930892944,
0.3067239224910736,
0.8295270800590515
... | {
"a": 22.677453994750977,
"b": 22.677453994750977,
"c": 9.149492263793945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | PtBr3 | general_inorganic | false | null | 0.8929 | 0 | -0.657755 | false | [
"halide"
] | null |
mp-23186 | [
"Cl",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 57 | 2 | [
[
0,
0,
0.5
],
[
0.956778347492218,
0.8391439318656921,
0.1447513848543167
],
[
0.16085608303546906,
0.11763440817594528,
0.1447513848543167
],
[
0.8823655843734741,
0.04322167858481407,
0.1447513848543167
],
[
0.04322167858481407,
0.1608560830... | {
"a": 13.071401596069336,
"b": 13.071401596069336,
"c": 9.005462646484375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Sc7Cl12 | hard_negative | false | null | 0 | 0.014478 | -2.00368 | true | [
"halide",
"metallic"
] | null |
mp-23204 | [
"Cl",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.000012333332961134147
],
[
0,
0,
0.3333210051059723
],
[
0.3333333432674408,
0.6666666865348816,
0.3333456814289093
],
[
0.6666666865348816,
0.3333333432674408,
0.6666543483734131
],
[
0,
0,
0.666... | {
"a": 5.931881904602051,
"b": 5.931881904602051,
"c": 19.233131408691406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | FeCl3 | hard_negative | false | null | 0 | 0.073412 | -1.091269 | true | [
"halide",
"metallic"
] | null |
mp-23218 | [
"As",
"I"
] | [
33,
33,
33,
33,
33,
33,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0,
0,
0.19012802839279175
],
[
0.6666666865348816,
0.3333333432674408,
0.14320529997348785
],
[
0.6666666865348816,
0.3333333432674408,
0.5234613418579102
],
[
0.3333333432674408,
0.6666666865348816,
0.47653862833976746
],
[
0.3333333432674408,
... | {
"a": 7.384495735168457,
"b": 7.384495735168457,
"c": 21.611778259277344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | AsI3 | general_inorganic | false | null | 2.2375 | 0 | -0.478643 | false | [
"halide"
] | null |
mp-23232 | [
"Fe",
"Br"
] | [
26,
26,
26,
26,
26,
26,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.0003660466754809022
],
[
0.3333333432674408,
0.6666666865348816,
0.33296728134155273
],
[
0,
0,
0.33369937539100647
],
[
0,
0,
0.6663005948066711
],
[
0.6666666865348816,
0.3333333432674408,
0.667... | {
"a": 6.481635570526123,
"b": 6.481635570526123,
"c": 18.952224731445312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | FeBr3 | hard_negative | false | null | 0 | 0 | -0.763617 | true | [
"halide",
"metallic"
] | null |
mp-23269 | [
"Cl",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 72 | 2 | [
[
0.3209335207939148,
0.5544843077659607,
0.5280820727348328
],
[
0.11218234151601791,
0.0997825413942337,
0.8614153861999512
],
[
0.5668841004371643,
0.3457331359386444,
0.19474874436855316
],
[
0.3457331359386444,
0.7788490056991577,
0.8052512407302856
... | {
"a": 15.15539264678955,
"b": 15.15539264678955,
"c": 8.872920989990234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | WCl3 | hard_negative | false | null | 0.0641 | 0.029099 | -0.867405 | false | [
"halide"
] | null |
mp-23275 | [
"Cl",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.00009466666961088777
],
[
0.3333333432674408,
0.6666666865348816,
0.3332386612892151
],
[
0,
0,
0.3334279954433441
],
[
0,
0,
0.6665719747543335
],
[
0.6666666865348816,
0.3333333432674408,
0.6667... | {
"a": 6.113818168640137,
"b": 6.113818168640137,
"c": 18.910293579101562,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TiCl3 | hard_negative | false | null | 0 | 0.027819 | -1.779363 | true | [
"halide",
"metallic"
] | null |
mp-23281 | [
"Sb",
"I"
] | [
51,
51,
51,
51,
51,
51,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.16569267213344574
],
[
0,
0,
0.16764065623283386
],
[
0.3333333432674408,
0.6666666865348816,
0.49902600049972534
],
[
0.6666666865348816,
0.3333333432674408,
0.5009739995002747
],
[
0,
0,
0.83235... | {
"a": 7.550224781036377,
"b": 7.550224781036377,
"c": 21.388795852661133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | SbI3 | general_inorganic | false | null | 2.1446 | 0 | -0.643452 | false | [
"halide"
] | null |
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