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-2091
|
[
"B",
"V"
] |
[
23,
23,
23,
23,
23,
23,
5,
5,
5,
5
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.32161006331443787,
0.8216100335121155,
0.5
],
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0.8216100335121155,
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0.5
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0.17838993668556213,
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0.5
],
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0.6783899664878845,
0.17838993668556213,
0.5
],
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0.11056900769472122,
0.6105690002441406,
0
],
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0.6105690002441406,
0.8894309997558594,
0
],
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0.3894309997558594,
0.11056900769472122,
0
],
[
0.8894309997558594,
0.3894309997558594,
0
]
] |
{
"a": 5.707503795623779,
"b": 5.707503795623779,
"c": 3.0104477405548096,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
V3B2
|
hard_negative
| false
| null | 0
| 0
| -0.776988
| true
|
[
"metallic"
] | null |
mp-2105
|
[
"Si",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
14,
14,
14,
14
] | 10
| 2
|
[
[
0.8267706632614136,
0.6732293367385864,
0.5
],
[
0.3267706632614136,
0.8267706632614136,
0.5
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0.17322933673858643,
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0.5
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0.6732293367385864,
0.17322933673858643,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.12360274791717529,
0.6236027479171753,
0
],
[
0.6236027479171753,
0.8763972520828247,
0
],
[
0.3763972520828247,
0.12360274791717529,
0
],
[
0.8763972520828247,
0.3763972520828247,
0
]
] |
{
"a": 6.989851951599121,
"b": 6.989851951599121,
"c": 3.6632840633392334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Hf3Si2
|
hard_negative
| false
| null | 0
| 0
| -0.844294
| true
|
[
"metallic"
] | null |
mp-21346
|
[
"Si",
"U"
] |
[
92,
92,
92,
92,
92,
92,
14,
14,
14,
14
] | 10
| 2
|
[
[
0.6843000054359436,
0.8156999945640564,
0.5
],
[
0.8156999945640564,
0.3156999945640564,
0.5
],
[
0.3156999945640564,
0.1843000054359436,
0.5
],
[
0.1843000054359436,
0.6843000054359436,
0.5
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[
0.5,
0.5,
0
],
[
0,
0,
0
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[
0.38487300276756287,
0.8848729729652405,
0
],
[
0.11512699723243713,
0.38487300276756287,
0
],
[
0.8848729729652405,
0.6151270270347595,
0
],
[
0.6151270270347595,
0.11512699723243713,
0
]
] |
{
"a": 7.238980770111084,
"b": 7.238980770111084,
"c": 3.904952049255371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
U3Si2
|
hard_negative
| false
| null | 0
| 0.151178
| -0.161567
| true
|
[
"metallic"
] | null |
mp-22050
|
[
"In",
"Hf"
] |
[
72,
72,
72,
72,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 14
| 2
|
[
[
0.3201807737350464,
0.8201807737350464,
0.5
],
[
0.8201807737350464,
0.6798192262649536,
0.5
],
[
0.1798192262649536,
0.3201807737350464,
0.5
],
[
0.6798192262649536,
0.1798192262649536,
0.5
],
[
0.43805646896362305,
0.2907610237598419,
0
],
[
0.561943531036377,
0.7092390060424805,
0
],
[
0.7092390060424805,
0.43805646896362305,
0
],
[
0.2907610237598419,
0.561943531036377,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.20923897624015808,
0.06194351986050606,
0
],
[
0.06194351986050606,
0.7907609939575195,
0
],
[
0.938056468963623,
0.20923897624015808,
0
],
[
0.7907609939575195,
0.938056468963623,
0
]
] |
{
"a": 10.308424949645996,
"b": 10.308424949645996,
"c": 3.057363986968994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Hf2In5
|
hard_negative
| false
| null | 0
| 0
| -0.24625
| true
|
[
"metallic"
] | null |
mp-22077
|
[
"Pd",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
46,
46,
46,
46
] | 10
| 2
|
[
[
0.3352036476135254,
0.1647963672876358,
0.5
],
[
0.8352036476135254,
0.3352036476135254,
0.5
],
[
0.6647963523864746,
0.8352036476135254,
0.5
],
[
0.1647963672876358,
0.6647963523864746,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6317459344863892,
0.13174590468406677,
0
],
[
0.13174590468406677,
0.3682540953159332,
0
],
[
0.8682540655136108,
0.6317459344863892,
0
],
[
0.3682540953159332,
0.8682540655136108,
0
]
] |
{
"a": 7.805706024169922,
"b": 7.805706024169922,
"c": 4.021796703338623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Gd3Pd2
|
hard_negative
| false
| null | 0
| 0.045382
| -0.638129
| true
|
[
"metallic"
] | null |
mp-2378
|
[
"Al",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
13,
13,
13,
13
] | 10
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.18210715055465698,
0.682107150554657,
0.5
],
[
0.682107150554657,
0.817892849445343,
0.5
],
[
0.317892849445343,
0.18210715055465698,
0.5
],
[
0.817892849445343,
0.317892849445343,
0.5
],
[
0.3881320059299469,
0.8881319761276245,
0
],
[
0.8881319761276245,
0.6118680238723755,
0
],
[
0.1118680015206337,
0.3881320059299469,
0
],
[
0.6118680238723755,
0.1118680015206337,
0
]
] |
{
"a": 8.556346893310547,
"b": 8.556346893310547,
"c": 3.7794291973114014,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Th3Al2
|
hard_negative
| false
| null | 0
| 0.056012
| -0.255776
| true
|
[
"metallic"
] | null |
mp-2719
|
[
"B",
"Dy"
] |
[
66,
66,
66,
66,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
[
0.18235421180725098,
0.682354211807251,
0
],
[
0.682354211807251,
0.817645788192749,
0
],
[
0.317645788192749,
0.18235421180725098,
0
],
[
0.817645788192749,
0.317645788192749,
0
],
[
0.32410764694213867,
0.46157321333885193,
0.5
],
[
0.6758923530578613,
0.5384267568588257,
0.5
],
[
0.5384267568588257,
0.32410764694213867,
0.5
],
[
0.46157321333885193,
0.6758923530578613,
0.5
],
[
0,
0,
0.20286734402179718
],
[
0.5,
0.5,
0.797132670879364
],
[
0,
0,
0.797132670879364
],
[
0.5,
0.5,
0.20286734402179718
],
[
0.5871354341506958,
0.08713545650243759,
0.5
],
[
0.08713545650243759,
0.4128645360469818,
0.5
],
[
0.9128645658493042,
0.5871354341506958,
0.5
],
[
0.4128645360469818,
0.9128645658493042,
0.5
],
[
0.038426779210567474,
0.17589235305786133,
0.5
],
[
0.17589235305786133,
0.9615732431411743,
0.5
],
[
0.8241076469421387,
0.038426779210567474,
0.5
],
[
0.9615732431411743,
0.8241076469421387,
0.5
]
] |
{
"a": 7.092731952667236,
"b": 7.092731952667236,
"c": 4.012512683868408,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
DyB4
|
hard_negative
| false
| null | 0
| 0
| -0.668548
| true
|
[
"metallic"
] | null |
mp-2847
|
[
"B",
"Er"
] |
[
68,
68,
68,
68,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
[
0.18116028606891632,
0.6811602711677551,
0
],
[
0.6811602711677551,
0.8188397288322449,
0
],
[
0.3188397288322449,
0.18116028606891632,
0
],
[
0.8188397288322449,
0.3188397288322449,
0
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[
0.32361820340156555,
0.4617142081260681,
0.5
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0.6763817667961121,
0.5382857918739319,
0.5
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0.5382857918739319,
0.32361820340156555,
0.5
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0.4617142081260681,
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0.5
],
[
0,
0,
0.20254260301589966
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[
0.5,
0.5,
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[
0,
0,
0.7974573969841003
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[
0.5,
0.5,
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[
0.5869273543357849,
0.08692736178636551,
0.5
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[
0.08692736178636551,
0.4130726456642151,
0.5
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0.9130726456642151,
0.5869273543357849,
0.5
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[
0.4130726456642151,
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0.5
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0.038285788148641586,
0.17638179659843445,
0.5
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[
0.17638179659843445,
0.9617142081260681,
0.5
],
[
0.8236182332038879,
0.038285788148641586,
0.5
],
[
0.9617142081260681,
0.8236182332038879,
0.5
]
] |
{
"a": 7.056710243225098,
"b": 7.056710243225098,
"c": 3.987884759902954,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
ErB4
|
hard_negative
| false
| null | 0
| 0
| -0.653387
| true
|
[
"metallic"
] | null |
mp-30670
|
[
"Ga",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6770473718643188,
0.17704735696315765,
0.5
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[
0.17704735696315765,
0.32295265793800354,
0.5
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0.8229526281356812,
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0.5
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[
0.32295265793800354,
0.8229526281356812,
0.5
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0.8838577270507812,
0.38385772705078125,
0
],
[
0.38385772705078125,
0.11614227294921875,
0
],
[
0.6161422729492188,
0.8838577270507812,
0
],
[
0.11614227294921875,
0.6161422729492188,
0
]
] |
{
"a": 7.977194309234619,
"b": 7.977194309234619,
"c": 4.289982318878174,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Th3Ga2
|
hard_negative
| false
| null | 0
| 0.028592
| -0.463974
| true
|
[
"metallic"
] | null |
mp-30684
|
[
"Ga",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6765412092208862,
0.17654119431972504,
0.5
],
[
0.17654119431972504,
0.32345879077911377,
0.5
],
[
0.8234587907791138,
0.6765412092208862,
0.5
],
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0.32345879077911377,
0.8234587907791138,
0.5
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[
0.8769739270210266,
0.3769738972187042,
0
],
[
0.3769738972187042,
0.12302610278129578,
0
],
[
0.6230260729789734,
0.8769739270210266,
0
],
[
0.12302610278129578,
0.6230260729789734,
0
]
] |
{
"a": 7.333718299865723,
"b": 7.333718299865723,
"c": 3.704198122024536,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Zr3Ga2
|
hard_negative
| false
| null | 0
| 0
| -0.618284
| true
|
[
"metallic"
] | null |
mp-30720
|
[
"Mn",
"Hg"
] |
[
25,
25,
25,
25,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 14
| 2
|
[
[
0.8194220066070557,
0.31942200660705566,
0.5
],
[
0.6805779933929443,
0.8194220066070557,
0.5
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0.31942200660705566,
0.18057799339294434,
0.5
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0.18057799339294434,
0.6805779933929443,
0.5
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[
0.2033270001411438,
0.935778021812439,
0
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0.935778021812439,
0.7966729998588562,
0
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[
0.564221978187561,
0.2966729998588562,
0
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[
0.4357779920101166,
0.7033270001411438,
0
],
[
0.7033270001411438,
0.564221978187561,
0
],
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0.2966729998588562,
0.4357779920101166,
0
],
[
0.7966729998588562,
0.06422200053930283,
0
],
[
0.06422200053930283,
0.2033270001411438,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] |
{
"a": 10.00514030456543,
"b": 10.00514030456543,
"c": 3.0169858932495117,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Mn2Hg5
|
hard_negative
| false
| null | 0
| 0.236202
| 0.236202
| true
|
[
"metallic"
] | null |
mp-30721
|
[
"Pd",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
46,
46,
46,
46
] | 14
| 2
|
[
[
0.936251699924469,
0.20384670794010162,
0
],
[
0.7961533069610596,
0.936251699924469,
0
],
[
0.2961532771587372,
0.563748300075531,
0
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[
0.7038466930389404,
0.436251699924469,
0
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0.563748300075531,
0.7038466930389404,
0
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0.436251699924469,
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0
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0.063748300075531,
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0
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[
0.20384670794010162,
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0
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[
0,
0.5,
0
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[
0.5,
0,
0
],
[
0.31993040442466736,
0.8199304342269897,
0.5
],
[
0.8199304342269897,
0.6800695657730103,
0.5
],
[
0.18006959557533264,
0.31993040442466736,
0.5
],
[
0.6800695657730103,
0.18006959557533264,
0.5
]
] |
{
"a": 9.80859661102295,
"b": 9.80859661102295,
"c": 2.9786112308502197,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Hg5Pd2
|
hard_negative
| false
| null | 0
| 0.039678
| -0.055588
| true
|
[
"metallic"
] | null |
mp-314
|
[
"Ge",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
32,
32,
32,
32
] | 10
| 2
|
[
[
0.8222058415412903,
0.6777941584587097,
0.5
],
[
0.3222058415412903,
0.8222058415412903,
0.5
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0.1777941733598709,
0.3222058415412903,
0.5
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0.6777941584587097,
0.1777941733598709,
0.5
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[
0.5,
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0
],
[
0,
0,
0
],
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| 127
|
Th3Ge2
|
hard_negative
| false
| null | 0
| 0
| -0.754729
| true
|
[
"metallic"
] | null |
mp-542573
|
[
"B",
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[
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| 127
|
ThB4
|
hard_negative
| false
| null | 0
| 0
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| true
|
[
"metallic"
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mp-547271
|
[
"O",
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[
75,
75,
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| 127
|
ReO3
|
hard_negative
| false
| null | 0
| 0.002952
| -2.131537
| true
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[
"oxide",
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mp-555026
|
[
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| 127
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AlF3
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general_inorganic
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[
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mp-558203
|
[
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{
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| 127
|
SiO2
|
general_inorganic
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| 0.088904
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[
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mp-568143
|
[
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mp-568774
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| 127
|
Ca36Sn23
|
hard_negative
| false
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| 0.002264
| -0.653515
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mp-569281
|
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| 127
|
HoB4
|
hard_negative
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| 0
| -0.660568
| true
|
[
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mp-571495
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| 127
|
LuB4
|
hard_negative
| false
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| 0
| -0.620318
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|
[
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mp-571608
|
[
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[
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| 127
|
Yb3Ag2
|
hard_negative
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| true
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[
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mp-607225
|
[
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[
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31,
31,
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}
| 127
|
Mn2Ga5
|
hard_negative
| false
| null | 0
| 0.032227
| -0.145956
| true
|
[
"metallic"
] | null |
mp-619
|
[
"B",
"U"
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[
92,
92,
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
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| 2
|
[
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{
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}
| 127
|
UB4
|
hard_negative
| false
| null | 0
| 0
| -0.512027
| true
|
[
"metallic"
] | null |
mp-621667
|
[
"Ag",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
47,
47,
47,
47
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| 2
|
[
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0.12292375415563583,
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| 127
|
Eu3Ag2
|
hard_negative
| false
| null | 0
| 0
| -0.265528
| true
|
[
"metallic"
] | null |
mp-637
|
[
"B",
"Y"
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[
39,
39,
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39,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
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0.9616971015930176,
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{
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}
| 127
|
YB4
|
hard_negative
| false
| null | 0
| 0
| -0.659482
| true
|
[
"metallic"
] | null |
mp-637377
|
[
"Ti",
"In"
] |
[
22,
22,
22,
22,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 14
| 2
|
[
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0.207396999001503,
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] |
{
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}
| 127
|
Ti2In5
|
hard_negative
| false
| null | 0
| 0.120568
| 0.040961
| true
|
[
"metallic"
] | null |
mp-669913
|
[
"Sr",
"Pb"
] |
[
38,
38,
38,
38,
82,
82,
82,
82,
82,
82
] | 10
| 2
|
[
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{
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}
| 127
|
Sr2Pb3
|
hard_negative
| false
| null | 0
| 0.007647
| -0.58267
| true
|
[
"metallic"
] | null |
mp-7283
|
[
"B",
"La"
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[
57,
57,
57,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5
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| 2
|
[
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{
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| 127
|
LaB4
|
hard_negative
| false
| null | 0
| 0
| -0.627481
| true
|
[
"metallic"
] | null |
mp-753295
|
[
"F",
"Mn"
] |
[
25,
25,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
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{
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}
| 127
|
MnF3
|
hard_negative
| false
| null | 0
| 0.026807
| -2.738024
| true
|
[
"halide",
"metallic"
] | null |
mp-759525
|
[
"F",
"Mn"
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[
25,
25,
25,
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25,
25,
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25,
25,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40
| 2
|
[
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{
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}
| 127
|
MnF3
|
hard_negative
| false
| null | 0
| 0.027228
| -2.737603
| true
|
[
"halide",
"metallic"
] | null |
mp-759790
|
[
"Ag",
"Hg"
] |
[
47,
47,
47,
47,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 14
| 2
|
[
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] |
{
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}
| 127
|
Ag2Hg5
|
hard_negative
| false
| null | 0
| 0.079788
| 0.079788
| true
|
[
"metallic"
] | null |
mp-7924
|
[
"Li",
"Sn"
] |
[
3,
3,
3,
3,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 14
| 2
|
[
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[
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]
] |
{
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}
| 127
|
Li2Sn5
|
hard_negative
| true
| 4
| 0
| 0.004647
| -0.181563
| true
|
[
"li",
"metallic"
] | null |
mp-8546
|
[
"B",
"Sm"
] |
[
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| 127
|
SmB4
|
hard_negative
| false
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| 0
| -0.655512
| true
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[
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mp-976273
|
[
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[
72,
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32,
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| 127
|
Hf3Ge2
|
hard_negative
| false
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| 0
| -0.765854
| true
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[
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mp-1104734
|
[
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[
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35,
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| 128
|
TeBr6
|
hard_negative
| false
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| 0.029104
| -0.551378
| true
|
[
"halide",
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mp-1179450
|
[
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| 128
|
Sn3O4
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hard_negative
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[
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mp-1200613
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| 128
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Y3C4
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mp-1202754
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21,
21,
6,
6,
6,
6,
6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 70
| 2
|
[
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0.10634303838014603,
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0.5,
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0.5,
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0.5,
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0.6966875791549683,
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0
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[
0.8936569690704346,
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] |
{
"a": 7.51609468460083,
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"c": 15.049964904785156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 128
|
Sc3C4
|
hard_negative
| false
| null | 0
| 0
| -0.541908
| true
|
[
"metallic"
] | null |
mp-1007755
|
[
"Hf",
"Au"
] |
[
72,
72,
79,
79
] | 4
| 2
|
[
[
0,
0.5,
0.8515796661376953
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[
0.5,
0,
0.1484203189611435
],
[
0,
0.5,
0.3714335858821869
],
[
0.5,
0,
0.6285663843154907
]
] |
{
"a": 3.4838626384735107,
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"c": 6.320522308349609,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
HfAu
|
hard_negative
| false
| null | 0
| 0
| -0.605779
| true
|
[
"metallic"
] | null |
mp-1007758
|
[
"Cd",
"Hf"
] |
[
72,
72,
48,
48
] | 4
| 2
|
[
[
0,
0.5,
0.881641685962677
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[
0.5,
0,
0.11835832893848419
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[
0,
0.5,
0.3774743378162384
],
[
0.5,
0,
0.622525691986084
]
] |
{
"a": 3.0472636222839355,
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"c": 9.162464141845703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
HfCd
|
hard_negative
| false
| null | 0
| 0
| -0.095909
| true
|
[
"metallic"
] | null |
mp-1017540
|
[
"Zr",
"Cd"
] |
[
40,
40,
48,
48
] | 4
| 2
|
[
[
0,
0.5,
0.8735441565513611
],
[
0.5,
0,
0.12645584344863892
],
[
0,
0.5,
0.38116583228111267
],
[
0.5,
0,
0.6188341975212097
]
] |
{
"a": 3.102846384048462,
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"c": 9.07331657409668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ZrCd
|
hard_negative
| false
| null | 0
| 0
| -0.140708
| true
|
[
"metallic"
] | null |
mp-1017985
|
[
"Ti",
"Ag"
] |
[
22,
22,
47,
47
] | 4
| 2
|
[
[
0,
0.5,
0.8834879994392395
],
[
0.5,
0,
0.1165120005607605
],
[
0,
0.5,
0.37325140833854675
],
[
0.5,
0,
0.6267486214637756
]
] |
{
"a": 2.9038121700286865,
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"c": 8.132702827453613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TiAg
|
hard_negative
| false
| null | 0
| 0
| -0.05453
| true
|
[
"metallic"
] | null |
mp-1018049
|
[
"N",
"La"
] |
[
57,
57,
7,
7
] | 4
| 2
|
[
[
0,
0.5,
0.26148998737335205
],
[
0.5,
0,
0.738510012626648
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.458485126495361,
"b": 4.458485126495361,
"c": 3.7561089992523193,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
LaN
|
general_inorganic
| false
| null | 1.7189
| 0.116689
| -1.458701
| false
| null | null |
mp-1018075
|
[
"Fe",
"Se"
] |
[
26,
26,
34,
34
] | 4
| 2
|
[
[
0,
0.5,
0.5108979940414429
],
[
0.5,
0,
0.48910200595855713
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.3369269371032715,
"b": 4.3369269371032715,
"c": 3.022047996520996,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
FeSe
|
hard_negative
| false
| null | 0
| 0.524185
| 0.016267
| true
|
[
"metallic"
] | null |
mp-1018663
|
[
"S",
"Ce"
] |
[
58,
58,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7454684376716614
],
[
0.5,
0,
0.254531592130661
],
[
0,
0.5,
0.36581337451934814
],
[
0.5,
0,
0.6341866254806519
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.13435697555542,
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"c": 7.472293853759766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CeS2
|
hard_negative
| false
| null | 0
| 0.103533
| -1.945908
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1018665
|
[
"Se",
"Ce"
] |
[
58,
58,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7267457842826843
],
[
0.5,
0,
0.2732541859149933
],
[
0,
0.5,
0.36496058106422424
],
[
0.5,
0,
0.6350394487380981
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.208261013031006,
"b": 4.208261013031006,
"c": 8.487750053405762,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
CeSe2
|
hard_negative
| false
| null | 0
| 0.02285
| -1.916278
| true
|
[
"metallic"
] | null |
mp-1018675
|
[
"S",
"Dy"
] |
[
66,
66,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7266437411308289
],
[
0.5,
0,
0.27335625886917114
],
[
0,
0.5,
0.36816349625587463
],
[
0.5,
0,
0.631836473941803
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.8508994579315186,
"b": 3.8508994579315186,
"c": 7.934884548187256,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
DyS2
|
hard_negative
| false
| null | 0
| 0.074567
| -1.908544
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1018679
|
[
"Te",
"Dy"
] |
[
66,
66,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7288746237754822
],
[
0.5,
0,
0.27112534642219543
],
[
0,
0.5,
0.37198999524116516
],
[
0.5,
0,
0.6280099749565125
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.436563968658447,
"b": 4.436563968658447,
"c": 8.883635520935059,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
DyTe2
|
hard_negative
| false
| null | 0
| 0.06719
| -1.33375
| true
|
[
"metallic"
] | null |
mp-1018683
|
[
"Se",
"Dy"
] |
[
66,
66,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7268517017364502
],
[
0.5,
0,
0.2731482982635498
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3696810007095337
],
[
0.5,
0,
0.6303189992904663
]
] |
{
"a": 4.058315277099609,
"b": 4.058315277099609,
"c": 8.296685218811035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
DySe2
|
hard_negative
| false
| null | 0
| 0.03211
| -1.790738
| true
|
[
"metallic"
] | null |
mp-1018687
|
[
"S",
"Er"
] |
[
68,
68,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7268070578575134
],
[
0.5,
0,
0.2731929421424866
],
[
0,
0.5,
0.3686184287071228
],
[
0.5,
0,
0.6313815712928772
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.8208141326904297,
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"c": 7.862129211425781,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ErS2
|
hard_negative
| false
| null | 0
| 0.093375
| -1.87845
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1018692
|
[
"Te",
"Er"
] |
[
68,
68,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7290390133857727
],
[
0.5,
0,
0.2709609866142273
],
[
0,
0.5,
0.3727149963378906
],
[
0.5,
0,
0.6272850036621094
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.425217151641846,
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"c": 8.846543312072754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
ErTe2
|
hard_negative
| false
| null | 0
| 0.067977
| -1.30275
| true
|
[
"metallic"
] | null |
mp-1018700
|
[
"O",
"Eu"
] |
[
63,
63,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0.5,
0.2596440017223358
],
[
0.5,
0,
0.7403560280799866
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.6333799958229065
],
[
0.5,
0,
0.3666200041770935
]
] |
{
"a": 3.5349700450897217,
"b": 3.5349700450897217,
"c": 6.2238287925720215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
EuO2
|
hard_negative
| false
| null | 0
| 0.378739
| -2.492238
| true
|
[
"oxide",
"metallic"
] | null |
mp-1018706
|
[
"S",
"Gd"
] |
[
64,
64,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7258190512657166
],
[
0.5,
0,
0.27418097853660583
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3670709729194641
],
[
0.5,
0,
0.6329290270805359
]
] |
{
"a": 3.892313241958618,
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"c": 8.026290893554688,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
GdS2
|
hard_negative
| false
| null | 0
| 0.085157
| -1.882246
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1018707
|
[
"Se",
"Gd"
] |
[
64,
64,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7260538935661316
],
[
0.5,
0,
0.273946076631546
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3686291575431824
],
[
0.5,
0,
0.6313708424568176
]
] |
{
"a": 4.090721607208252,
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"c": 8.39537525177002,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
GdSe2
|
hard_negative
| false
| null | 0
| 0
| -1.789612
| true
|
[
"metallic"
] | null |
mp-1018717
|
[
"Sb",
"Hf"
] |
[
72,
72,
51,
51,
51,
51
] | 6
| 2
|
[
[
0,
0.5,
0.7346839904785156
],
[
0.5,
0,
0.265315979719162
],
[
0,
0.5,
0.3818758428096771
],
[
0.5,
0,
0.6181241869926453
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.1232829093933105,
"b": 4.1232829093933105,
"c": 8.533668518066406,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
HfSb2
|
hard_negative
| false
| null | 0
| 0.073548
| -0.385109
| true
|
[
"metallic"
] | null |
mp-1018727
|
[
"S",
"Ho"
] |
[
67,
67,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7267125844955444
],
[
0.5,
0,
0.27328741550445557
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.36837610602378845
],
[
0.5,
0,
0.6316238641738892
]
] |
{
"a": 3.837082862854004,
"b": 3.837082862854004,
"c": 7.901930332183838,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
HoS2
|
hard_negative
| false
| null | 0
| 0.087686
| -1.892656
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1018728
|
[
"Se",
"Ho"
] |
[
67,
67,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7268080115318298
],
[
0.5,
0,
0.27319198846817017
],
[
0,
0.5,
0.36986827850341797
],
[
0.5,
0,
0.630131721496582
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.047138214111328,
"b": 4.047138214111328,
"c": 8.258918762207031,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
HoSe2
|
hard_negative
| false
| null | 0
| 0.053177
| -1.767598
| true
|
[
"metallic"
] | null |
mp-1018732
|
[
"Te",
"Ho"
] |
[
67,
67,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7291234135627747
],
[
0.5,
0,
0.27087658643722534
],
[
0,
0.5,
0.37215739488601685
],
[
0.5,
0,
0.6278426051139832
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.429158687591553,
"b": 4.429158687591553,
"c": 8.83489990234375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
HoTe2
|
hard_negative
| false
| null | 0
| 0.085651
| -1.30239
| true
|
[
"metallic"
] | null |
mp-1018751
|
[
"S",
"La"
] |
[
57,
57,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7242329716682434
],
[
0.5,
0,
0.2757669985294342
],
[
0,
0.5,
0.363972008228302
],
[
0.5,
0,
0.636027991771698
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.046342849731445,
"b": 4.046342849731445,
"c": 8.317678451538086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
LaS2
|
hard_negative
| false
| null | 0
| 0.096574
| -2.045571
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1018792
|
[
"S",
"Lu"
] |
[
71,
71,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.5,
0,
0.7267494797706604
],
[
0,
0.5,
0.273250550031662
],
[
0.5,
0,
0.36929288506507874
],
[
0,
0.5,
0.6307070851325989
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.78378963470459,
"b": 3.78378963470459,
"c": 7.7661824226379395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
LuS2
|
hard_negative
| false
| null | 0
| 0.133687
| -1.828016
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1018793
|
[
"Se",
"Lu"
] |
[
71,
71,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7271186709403992
],
[
0.5,
0,
0.27288132905960083
],
[
0,
0.5,
0.37095287442207336
],
[
0.5,
0,
0.6290470957756042
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.0056047439575195,
"b": 4.0056047439575195,
"c": 8.123903274536133,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
LuSe2
|
hard_negative
| false
| null | 0
| 0.117909
| -1.672507
| true
|
[
"metallic"
] | null |
mp-1018817
|
[
"Se",
"Nd"
] |
[
60,
60,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7261949181556702
],
[
0.5,
0,
0.27380508184432983
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.36785581707954407
],
[
0.5,
0,
0.6321441531181335
]
] |
{
"a": 4.156667232513428,
"b": 4.156667232513428,
"c": 8.59263801574707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
NdSe2
|
hard_negative
| false
| null | 0
| 0.029739
| -1.858214
| true
|
[
"metallic"
] | null |
mp-1018829
|
[
"Te",
"Np"
] |
[
93,
93,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7285823822021484
],
[
0.5,
0,
0.27141761779785156
],
[
0,
0.5,
0.365117609500885
],
[
0.5,
0,
0.634882390499115
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.487940311431885,
"b": 4.487940311431885,
"c": 9.057522773742676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
NpTe2
|
hard_negative
| false
| null | 0
| 0
| -0.940632
| true
|
[
"metallic"
] | null |
mp-1018880
|
[
"Sb",
"Pa"
] |
[
91,
91,
51,
51,
51,
51
] | 6
| 2
|
[
[
0,
0.5,
0.7253074645996094
],
[
0.5,
0,
0.2746925354003906
],
[
0,
0.5,
0.3629254400730133
],
[
0.5,
0,
0.6370745301246643
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.3327131271362305,
"b": 4.3327131271362305,
"c": 8.765059471130371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PaSb2
|
hard_negative
| false
| null | 0
| 0
| -0.625476
| true
|
[
"metallic"
] | null |
mp-1018940
|
[
"Se",
"Pr"
] |
[
59,
59,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7261736989021301
],
[
0.5,
0,
0.27382633090019226
],
[
0,
0.5,
0.36783871054649353
],
[
0.5,
0,
0.6321613192558289
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.181181907653809,
"b": 4.181181907653809,
"c": 8.662089347839355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PrSe2
|
hard_negative
| false
| null | 0
| 0.032462
| -1.858168
| true
|
[
"metallic"
] | null |
mp-1018954
|
[
"Se",
"Pu"
] |
[
94,
94,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7253225445747375
],
[
0.5,
0,
0.27467742562294006
],
[
0,
0.5,
0.3618509769439697
],
[
0.5,
0,
0.6381490230560303
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.128396034240723,
"b": 4.128396034240723,
"c": 8.381341934204102,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PuSe2
|
hard_negative
| false
| null | 0
| 0.011849
| -1.679461
| true
|
[
"metallic"
] | null |
mp-1019091
|
[
"Se",
"La"
] |
[
57,
57,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7247106432914734
],
[
0.5,
0,
0.2752893567085266
],
[
0,
0.5,
0.3656376898288727
],
[
0.5,
0,
0.6343622803688049
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.225015640258789,
"b": 4.225015640258789,
"c": 8.694872856140137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
LaSe2
|
hard_negative
| false
| null | 0
| 0.039659
| -1.985491
| true
|
[
"metallic"
] | null |
mp-1019093
|
[
"P",
"Pa"
] |
[
91,
91,
15,
15,
15,
15
] | 6
| 2
|
[
[
0,
0.5,
0.724066436290741
],
[
0.5,
0,
0.2759335935115814
],
[
0,
0.5,
0.36097466945648193
],
[
0.5,
0,
0.6390253305435181
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.871351957321167,
"b": 3.871351957321167,
"c": 7.823020935058594,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PaP2
|
hard_negative
| false
| null | 0
| 0
| -1.144112
| true
|
[
"metallic"
] | null |
mp-1019107
|
[
"Te",
"Pu"
] |
[
94,
94,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7250179052352905
],
[
0.5,
0,
0.27498212456703186
],
[
0,
0.5,
0.36422449350357056
],
[
0.5,
0,
0.6357755064964294
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.474442958831787,
"b": 4.474442958831787,
"c": 9.048996925354004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PuTe2
|
hard_negative
| false
| null | 0
| 0
| -1.059088
| true
|
[
"metallic"
] | null |
mp-1019253
|
[
"Se",
"Sm"
] |
[
62,
62,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7262265086174011
],
[
0.5,
0,
0.2737734615802765
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3684282898902893
],
[
0.5,
0,
0.6315717101097107
]
] |
{
"a": 4.116891860961914,
"b": 4.116891860961914,
"c": 8.48466682434082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
SmSe2
|
hard_negative
| false
| null | 0
| 0.029102
| -1.840946
| true
|
[
"metallic"
] | null |
mp-1019266
|
[
"Te",
"Sm"
] |
[
62,
62,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7284902930259705
],
[
0.5,
0,
0.27150970697402954
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.370927631855011
],
[
0.5,
0,
0.629072368144989
]
] |
{
"a": 4.477747917175293,
"b": 4.477747917175293,
"c": 9.068374633789062,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
SmTe2
|
hard_negative
| false
| null | 0
| 0.010563
| -1.430882
| true
|
[
"metallic"
] | null |
mp-1019324
|
[
"Te",
"Tb"
] |
[
65,
65,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7290523648262024
],
[
0.5,
0,
0.2709476053714752
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.37171244621276855
],
[
0.5,
0,
0.6282875537872314
]
] |
{
"a": 4.447309494018555,
"b": 4.447309494018555,
"c": 8.920639991760254,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TbTe2
|
hard_negative
| false
| null | 0
| 0.053773
| -1.3638
| true
|
[
"metallic"
] | null |
mp-1023130
|
[
"O",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
[
0,
0.5,
0.7633900046348572
],
[
0.5,
0,
0.23660999536514282
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.7960109710693359
],
[
0,
0.5,
0.20398899912834167
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.20280100405216217
],
[
0,
0,
0.797199010848999
],
[
0,
0.5,
0.5080680251121521
],
[
0.5,
0,
0.4919320046901703
],
[
0.5,
0.5,
0.20280100405216217
],
[
0.5,
0.5,
0.797199010848999
]
] |
{
"a": 4.048405170440674,
"b": 4.048405170440674,
"c": 9.386469841003418,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Cu4O3
|
hard_negative
| false
| null | 0
| 0.108548
| -0.706408
| true
|
[
"oxide",
"metallic"
] | null |
mp-1025077
|
[
"Se",
"Tb"
] |
[
65,
65,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.273147851228714
],
[
0.5,
0,
0.7268521189689636
],
[
0.5,
0,
0.36923813819885254
],
[
0,
0.5,
0.6307618618011475
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.072561264038086,
"b": 4.072561264038086,
"c": 8.322694778442383,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TbSe2
|
hard_negative
| false
| null | 0
| 0.000667
| -1.882308
| true
|
[
"metallic"
] | null |
mp-1064119
|
[
"N",
"K"
] |
[
19,
19,
7,
7
] | 4
| 2
|
[
[
0,
0.5,
0.2473440021276474
],
[
0.5,
0,
0.7526559829711914
],
[
0,
0.5,
0.7430049777030945
],
[
0.5,
0,
0.25699499249458313
]
] |
{
"a": 4.109060764312744,
"b": 4.109060764312744,
"c": 5.785098075866699,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
KN
|
hard_negative
| false
| null | 0
| 1.283117
| 1.135709
| true
|
[
"metallic"
] | null |
mp-1067475
|
[
"Ti",
"Ni"
] |
[
22,
22,
28,
28
] | 4
| 2
|
[
[
0.5,
0,
0.480800986289978
],
[
0,
0.5,
0.519199013710022
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.821945905685425,
"b": 3.821945905685425,
"c": 3.6362500190734863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TiNi
|
hard_negative
| false
| null | 0
| 0.071746
| -0.324109
| true
|
[
"metallic"
] | null |
mp-1071777
|
[
"Al",
"Sr"
] |
[
38,
38,
13,
13,
13,
13
] | 6
| 2
|
[
[
0.5,
0,
0.3255174160003662
],
[
0,
0.5,
0.6744825839996338
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.20209306478500366
],
[
0.5,
0,
0.7979069352149963
]
] |
{
"a": 4.465482711791992,
"b": 4.465482711791992,
"c": 7.901322364807129,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
SrAl2
|
hard_negative
| false
| null | 0
| 0.014347
| -0.270729
| true
|
[
"metallic"
] | null |
mp-1071948
|
[
"S",
"Tm"
] |
[
69,
69,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7266642451286316
],
[
0.5,
0,
0.2733357846736908
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.36890313029289246
],
[
0.5,
0,
0.6310968995094299
]
] |
{
"a": 3.8073103427886963,
"b": 3.8073103427886963,
"c": 7.831111907958984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TmS2
|
hard_negative
| false
| null | 0
| 0.114011
| -1.870203
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1072274
|
[
"C",
"K"
] |
[
19,
19,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0.5,
0.24579699337482452
],
[
0.5,
0,
0.7542030215263367
],
[
0,
0.5,
0.6614750027656555
],
[
0.5,
0,
0.3385249972343445
],
[
0,
0.5,
0.8313320279121399
],
[
0.5,
0,
0.1686680018901825
]
] |
{
"a": 4.382068157196045,
"b": 4.382068157196045,
"c": 7.450715065002441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
KC2
|
hard_negative
| false
| null | 0
| 1.308009
| 1.273336
| true
|
[
"metallic"
] | null |
mp-1072474
|
[
"Se",
"Tm"
] |
[
69,
69,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7269344329833984
],
[
0.5,
0,
0.27306556701660156
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3705698847770691
],
[
0.5,
0,
0.6294301152229309
]
] |
{
"a": 4.024378299713135,
"b": 4.024378299713135,
"c": 8.192776679992676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TmSe2
|
hard_negative
| false
| null | 0
| 0.083712
| -1.727126
| true
|
[
"metallic"
] | null |
mp-1072729
|
[
"Te",
"Tm"
] |
[
69,
69,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7291520237922668
],
[
0.5,
0,
0.27084800601005554
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.37207600474357605
],
[
0.5,
0,
0.6279240250587463
]
] |
{
"a": 4.425907135009766,
"b": 4.425907135009766,
"c": 8.783493995666504,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TmTe2
|
hard_negative
| false
| null | 0
| 0.077875
| -1.284177
| true
|
[
"metallic"
] | null |
mp-1074652
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.35790398716926575
],
[
0,
0,
0
],
[
0,
0.5,
0.6420959830284119
],
[
0.5,
0,
0.7458540201187134
],
[
0,
0.5,
0.254146009683609
]
] |
{
"a": 4.193236827850342,
"b": 4.193236827850342,
"c": 6.872002124786377,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
Mg2Si
|
hard_negative
| false
| null | 0
| 0.088083
| -0.020516
| true
|
[
"metallic"
] | null |
mp-1076964
|
[
"Te",
"Gd"
] |
[
64,
64,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7277659177780151
],
[
0.5,
0,
0.27223411202430725
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3707161545753479
],
[
0.5,
0,
0.6292838454246521
]
] |
{
"a": 4.461461067199707,
"b": 4.461461067199707,
"c": 8.974350929260254,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
GdTe2
|
hard_negative
| false
| null | 0
| 0
| -1.364811
| true
|
[
"metallic"
] | null |
mp-1076966
|
[
"S",
"Yb"
] |
[
70,
70,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0.5,
0.7268853187561035
],
[
0.5,
0,
0.27311471104621887
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3690524995326996
],
[
0.5,
0,
0.6309475302696228
]
] |
{
"a": 3.7955830097198486,
"b": 3.7955830097198486,
"c": 7.804141044616699,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
YbS2
|
hard_negative
| false
| null | 0
| 0.088347
| -1.85473
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1077033
|
[
"Se",
"Yb"
] |
[
70,
70,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0.5,
0.7269080877304077
],
[
0.5,
0,
0.2730919420719147
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3703208565711975
],
[
0.5,
0,
0.6296791434288025
]
] |
{
"a": 4.015798091888428,
"b": 4.015798091888428,
"c": 8.155562400817871,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
YbSe2
|
hard_negative
| false
| null | 0
| 0.102518
| -1.704781
| true
|
[
"metallic"
] | null |
mp-1077365
|
[
"Y",
"Te"
] |
[
39,
39,
52,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.5,
0.7284373044967651
],
[
0.5,
0,
0.27156269550323486
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.37198296189308167
],
[
0.5,
0,
0.6280170679092407
]
] |
{
"a": 4.4473185539245605,
"b": 4.4473185539245605,
"c": 8.915846824645996,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
YTe2
|
hard_negative
| false
| null | 0
| 0.050741
| -1.42708
| true
|
[
"metallic"
] | null |
mp-1077369
|
[
"C",
"Rb"
] |
[
37,
37,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0.5,
0.26151299476623535
],
[
0.5,
0,
0.7384870052337646
],
[
0,
0.5,
0.6519910097122192
],
[
0.5,
0,
0.34800899028778076
],
[
0,
0.5,
0.8133080005645752
],
[
0.5,
0,
0.1866919994354248
]
] |
{
"a": 4.615184783935547,
"b": 4.615184783935547,
"c": 7.830635070800781,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
RbC2
|
hard_negative
| false
| null | 0.037
| 1.327728
| 1.303515
| false
| null | null |
mp-1077482
|
[
"H",
"Ti"
] |
[
22,
22,
1,
1,
1,
1
] | 6
| 2
|
[
[
0.5,
0,
0.2642587721347809
],
[
0,
0.5,
0.7357412576675415
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.34793704748153687
],
[
0.5,
0,
0.6520629525184631
]
] |
{
"a": 2.912419557571411,
"b": 2.912419557571411,
"c": 4.862875461578369,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
TiH2
|
hard_negative
| false
| null | 0
| 0.085937
| -0.447921
| true
|
[
"metallic"
] | null |
mp-1078595
|
[
"H",
"W"
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
74,
74
] | 10
| 2
|
[
[
0,
0.5,
0.8730465769767761
],
[
0.5,
0,
0.12695343792438507
],
[
0,
0.5,
0.382108211517334
],
[
0.5,
0,
0.617891788482666
],
[
0,
0,
0.7149311304092407
],
[
0.5,
0.5,
0.2850688695907593
],
[
0,
0,
0.2850688695907593
],
[
0.5,
0.5,
0.7149311304092407
],
[
0,
0.5,
0.1369394212961197
],
[
0.5,
0,
0.8630605936050415
]
] |
{
"a": 3.073025703430176,
"b": 3.073025703430176,
"c": 7.005356311798096,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
H4W
|
hard_negative
| false
| null | 0.0312
| 0.149702
| 0.149702
| false
| null | null |
mp-11106
|
[
"As",
"Pa"
] |
[
91,
91,
33,
33,
33,
33
] | 6
| 2
|
[
[
0,
0.5,
0.2770479917526245
],
[
0.5,
0,
0.7229520082473755
],
[
0,
0.5,
0.6391556859016418
],
[
0.5,
0,
0.36084431409835815
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.017168998718262,
"b": 4.017168998718262,
"c": 8.128999710083008,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 129
|
PaAs2
|
hard_negative
| false
| null | 0
| 0
| -1.065081
| true
|
[
"metallic"
] | null |
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