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-11324
|
[
"Se",
"Ta"
] |
[
73,
34,
34
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| 2
|
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}
| 164
|
TaSe2
|
hard_negative
| false
| null | 0
| 0.030392
| -0.901662
| true
|
[
"metallic"
] | null |
mp-11397
|
[
"Ni",
"Ga"
] |
[
31,
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28
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| 2
|
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{
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}
| 164
|
Ga3Ni2
|
hard_negative
| false
| null | 0
| 0
| -0.423786
| true
|
[
"metallic"
] | null |
mp-1170
|
[
"S",
"Sn"
] |
[
50,
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16
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| 2
|
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{
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}
| 164
|
SnS2
|
general_inorganic
| false
| null | 1.5148
| 0
| -0.47397
| false
|
[
"sulfide"
] | null |
mp-1173628
|
[
"C",
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6,
6,
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{
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}
| 164
|
Nb39C34
|
hard_negative
| false
| null | 0
| 0.088002
| -0.516384
| true
|
[
"metallic"
] | null |
mp-1180789
|
[
"K",
"Rh"
] |
[
19,
19,
19,
45
] | 4
| 2
|
[
[
0,
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0
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] |
{
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}
| 164
|
K3Rh
|
hard_negative
| false
| null | 0
| 0.538553
| 0.538553
| true
|
[
"metallic"
] | null |
mp-1181450
|
[
"Ge",
"Eu"
] |
[
63,
32,
32
] | 3
| 2
|
[
[
0,
0,
0
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] |
{
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}
| 164
|
EuGe2
|
hard_negative
| false
| null | 0
| 0.891908
| 0.301506
| true
|
[
"metallic"
] | null |
mp-1186
|
[
"S",
"Zr"
] |
[
40,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
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{
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}
| 164
|
ZrS2
|
general_inorganic
| false
| null | 1.0418
| 0
| -1.848309
| false
|
[
"sulfide"
] | null |
mp-1187843
|
[
"Ti",
"Pb"
] |
[
22,
22,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
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] |
{
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}
| 164
|
TiPb3
|
hard_negative
| false
| null | 0
| 0.313801
| 0.279883
| true
|
[
"metallic"
] | null |
mp-1204207
|
[
"Ge",
"Nb"
] |
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 51
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|
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{
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| 164
|
Nb10Ge7
|
hard_negative
| false
| null | 0
| 0.006243
| -0.456514
| true
|
[
"metallic"
] | null |
mp-1205930
|
[
"Li",
"Ga"
] |
[
3,
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] | 9
| 2
|
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[
0.6666666865348816,
0.3333333432674408,
0.5531347990036011
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7780828475952148
],
[
0.6666666865348816,
0.3333333432674408,
0.22191716730594635
],
[
0,
0,
0.33339831233024597
],
[
0,
0,
0.6666016578674316
]
] |
{
"a": 4.314048767089844,
"b": 4.314048767089844,
"c": 8.219423294067383,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Li5Ga4
|
hard_negative
| true
| 5
| 0
| 0
| -0.384821
| true
|
[
"li",
"metallic"
] | null |
mp-1206157
|
[
"Si",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
14,
14
] | 9
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.15486200153827667
],
[
0.6666666865348816,
0.3333333432674408,
0.8451380133628845
],
[
0.3333333432674408,
0.6666666865348816,
0.4957579970359802
],
[
0.6666666865348816,
0.3333333432674408,
0.5042420029640198
],
[
0,
0,
0.3304699957370758
],
[
0,
0,
0.6695299744606018
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.8087049722671509
],
[
0.6666666865348816,
0.3333333432674408,
0.19129499793052673
]
] |
{
"a": 4.084768295288086,
"b": 4.084768295288086,
"c": 7.5873942375183105,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cu7Si2
|
hard_negative
| false
| null | 0
| 0.067138
| -0.008602
| true
|
[
"metallic"
] | null |
mp-1206370
|
[
"Mg",
"Sb"
] |
[
12,
12,
51,
51,
51
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.16483299434185028
],
[
0.6666666865348816,
0.3333333432674408,
0.8351669907569885
],
[
0.3333333432674408,
0.6666666865348816,
0.5802749991416931
],
[
0.6666666865348816,
0.3333333432674408,
0.4197250008583069
],
[
0,
0,
0
]
] |
{
"a": 4.695362091064453,
"b": 4.695362091064453,
"c": 7.490324974060059,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mg2Sb3
|
hard_negative
| false
| null | 0
| 0.075991
| -0.20943
| true
|
[
"metallic"
] | null |
mp-1206375
|
[
"H",
"Dy"
] |
[
66,
1,
1,
1
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.04388999938964844
],
[
0.6666666865348816,
0.3333333432674408,
0.9561100006103516
],
[
0,
0,
0.5
]
] |
{
"a": 3.8360157012939453,
"b": 3.8360157012939453,
"c": 4.286128997802734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
DyH3
|
hard_negative
| false
| null | 0
| 0.240159
| -0.483178
| true
|
[
"metallic"
] | null |
mp-1206683
|
[
"S",
"Pb"
] |
[
82,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25266599655151367
],
[
0.6666666865348816,
0.3333333432674408,
0.7473340034484863
]
] |
{
"a": 3.8752429485321045,
"b": 3.8752429485321045,
"c": 6.0997490882873535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
PbS2
|
general_inorganic
| false
| null | 0.4437
| 0.333843
| -0.28809
| false
|
[
"sulfide"
] | null |
mp-1206713
|
[
"Al",
"Zn"
] |
[
13,
13,
30
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3315122425556183
],
[
0.6666666865348816,
0.3333333432674408,
0.6684877276420593
],
[
0,
0,
0
]
] |
{
"a": 2.8013131618499756,
"b": 2.8013131618499756,
"c": 6.821936130523682,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Al2Zn
|
hard_negative
| false
| null | 0
| 0.024579
| 0.024579
| true
|
[
"metallic"
] | null |
mp-1206914
|
[
"Zn",
"Te"
] |
[
30,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2839969992637634
],
[
0.6666666865348816,
0.3333333432674408,
0.7160030007362366
]
] |
{
"a": 4.186248302459717,
"b": 4.186248302459717,
"c": 5.199142932891846,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZnTe2
|
hard_negative
| false
| null | 0
| 0.123775
| -0.332334
| true
|
[
"metallic"
] | null |
mp-1207013
|
[
"Si",
"Rh"
] |
[
14,
14,
45,
45,
45
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.19910986721515656
],
[
0.6666666865348816,
0.3333333432674408,
0.8008901476860046
],
[
0.3333333432674408,
0.6666666865348816,
0.6736396551132202
],
[
0.6666666865348816,
0.3333333432674408,
0.3263603150844574
],
[
0,
0,
0
]
] |
{
"a": 3.9694759845733643,
"b": 3.9694759845733643,
"c": 5.062093734741211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Si2Rh3
|
hard_negative
| false
| null | 0
| 0
| -0.854005
| true
|
[
"metallic"
] | null |
mp-1207060
|
[
"Ti",
"I"
] |
[
22,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23148800432682037
],
[
0.6666666865348816,
0.3333333432674408,
0.7685120105743408
]
] |
{
"a": 3.8604400157928467,
"b": 3.8604400157928467,
"c": 7.617037773132324,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TiI2
|
hard_negative
| false
| null | 0
| 0.105159
| -0.862857
| true
|
[
"halide",
"metallic"
] | null |
mp-1207193
|
[
"Cu",
"Te"
] |
[
29,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.27334195375442505
],
[
0.6666666865348816,
0.3333333432674408,
0.726658046245575
]
] |
{
"a": 3.9937543869018555,
"b": 3.9937543869018555,
"c": 5.124307632446289,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CuTe2
|
hard_negative
| false
| null | 0
| 0.05918
| 0.003044
| true
|
[
"metallic"
] | null |
mp-1207204
|
[
"F",
"Lu"
] |
[
71,
9,
9,
9
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6099893450737
],
[
0.6666666865348816,
0.3333333432674408,
0.39001068472862244
],
[
0,
0,
0
]
] |
{
"a": 3.8158857822418213,
"b": 3.8158857822418213,
"c": 4.207186698913574,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
LuF3
|
general_inorganic
| false
| null | 7.4832
| 0.00267
| -4.446491
| false
|
[
"halide"
] | null |
mp-1207227
|
[
"Mg",
"Bi"
] |
[
12,
12,
83,
83,
83
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1926259994506836
],
[
0.6666666865348816,
0.3333333432674408,
0.8073740005493164
],
[
0.3333333432674408,
0.6666666865348816,
0.6928030252456665
],
[
0.6666666865348816,
0.3333333432674408,
0.3071970045566559
],
[
0,
0,
0
]
] |
{
"a": 5.198190212249756,
"b": 5.198190212249756,
"c": 6.53980016708374,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mg2Bi3
|
hard_negative
| false
| null | 0
| 0.085662
| -0.033448
| true
|
[
"metallic"
] | null |
mp-1207843
|
[
"S",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 15
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.1641404926776886,
0.3282809853553772,
0.7469589710235596
],
[
0.6717190146446228,
0.835859477519989,
0.7469589710235596
],
[
0.3282809853553772,
0.1641404926776886,
0.25304099917411804
],
[
0.1641404926776886,
0.835859477519989,
0.7469589710235596
],
[
0.835859477519989,
0.6717190146446228,
0.25304099917411804
],
[
0.835859477519989,
0.1641404926776886,
0.25304099917411804
],
[
0.3333333432674408,
0.6666666865348816,
0.24912099540233612
],
[
0.6666666865348816,
0.3333333432674408,
0.7508789896965027
]
] |
{
"a": 6.382618427276611,
"b": 6.382618427276611,
"c": 6.049678802490234,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
V7S8
|
hard_negative
| false
| null | 0
| 0.124181
| -1.166849
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1213750
|
[
"Cr",
"Te"
] |
[
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | 13
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.23807121813297272
],
[
0.3333333432674408,
0.6666666865348816,
0.7619287967681885
],
[
0.16701649129390717,
0.33403298258781433,
0.2458716332912445
],
[
0.8329834938049316,
0.6659669876098633,
0.7541283369064331
],
[
0.6659669876098633,
0.8329834938049316,
0.2458716332912445
],
[
0.8329834938049316,
0.16701649129390717,
0.7541283369064331
],
[
0.33403298258781433,
0.16701649129390717,
0.7541283369064331
],
[
0.16701649129390717,
0.8329834938049316,
0.2458716332912445
]
] |
{
"a": 7.876404762268066,
"b": 7.876404762268066,
"c": 6.270714282989502,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cr5Te8
|
hard_negative
| false
| null | 0
| 0.012062
| -0.462843
| true
|
[
"metallic"
] | null |
mp-1214190
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5376601219177246
],
[
0.6666666865348816,
0.3333333432674408,
0.4623398780822754
],
[
0.3333333432674408,
0.6666666865348816,
0.29501575231552124
],
[
0.6666666865348816,
0.3333333432674408,
0.7049842476844788
],
[
0.3333333432674408,
0.6666666865348816,
0.05503102019429207
],
[
0.6666666865348816,
0.3333333432674408,
0.9449689984321594
],
[
0,
0,
0.13079765439033508
],
[
0,
0,
0.8692023158073425
],
[
0.3333333432674408,
0.6666666865348816,
0.7750182747840881
],
[
0.6666666865348816,
0.3333333432674408,
0.22498174011707306
],
[
0,
0,
0.36261308193206787
],
[
0,
0,
0.6373869180679321
]
] |
{
"a": 4.245778560638428,
"b": 4.245778560638428,
"c": 24.328882217407227,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Bi2Se
|
hard_negative
| false
| null | 0
| 0.066834
| -0.17432
| true
|
[
"metallic"
] | null |
mp-1214397
|
[
"Te",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 45
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.35221755504608154
],
[
0.6666666865348816,
0.3333333432674408,
0.6477824449539185
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[
0,
0,
0.068753182888031
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[
0,
0,
0.931246817111969
],
[
0.3333333432674408,
0.6666666865348816,
0.8234339356422424
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[
0.6666666865348816,
0.3333333432674408,
0.17656606435775757
],
[
0.3333333432674408,
0.6666666865348816,
0.021493829786777496
],
[
0.6666666865348816,
0.3333333432674408,
0.9785061478614807
],
[
0,
0,
0.40013352036476135
],
[
0,
0,
0.599866509437561
],
[
0,
0,
0.3346342146396637
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[
0,
0,
0.6653658151626587
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[
0.3333333432674408,
0.6666666865348816,
0.755781352519989
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[
0.6666666865348816,
0.3333333432674408,
0.2442186176776886
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[
0,
0,
0.13364581763744354
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[
0,
0,
0.8663541674613953
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[
0.3333333432674408,
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0.08631940931081772
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[
0.6666666865348816,
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0.9136806130409241
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[
0.3333333432674408,
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0.28712233901023865
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[
0.6666666865348816,
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0.712877631187439
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[
0.3333333432674408,
0.6666666865348816,
0.491208553314209
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[
0.6666666865348816,
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0.508791446685791
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[
0.3333333432674408,
0.6666666865348816,
0.5567111372947693
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[
0.6666666865348816,
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0.4432888627052307
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[
0.3333333432674408,
0.6666666865348816,
0.4217151999473572
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[
0.6666666865348816,
0.3333333432674408,
0.5782848000526428
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[
0.3333333432674408,
0.6666666865348816,
0.15497374534606934
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[
0.6666666865348816,
0.3333333432674408,
0.8450262546539307
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[
0,
0,
0.1944511979818344
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[
0,
0,
0.8055487871170044
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[
0.3333333432674408,
0.6666666865348816,
0.22637368738651276
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[
0.6666666865348816,
0.3333333432674408,
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[
0.3333333432674408,
0.6666666865348816,
0.6947398781776428
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[
0.6666666865348816,
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[
0.3333333432674408,
0.6666666865348816,
0.9604472517967224
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[
0.6666666865348816,
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0.039552729576826096
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[
0.3333333432674408,
0.6666666865348816,
0.8844786286354065
],
[
0.6666666865348816,
0.3333333432674408,
0.11552134901285172
],
[
0,
0,
0.461404025554657
],
[
0,
0,
0.538595974445343
],
[
0,
0,
0.2657681405544281
],
[
0,
0,
0.7342318892478943
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.617970883846283
],
[
0.6666666865348816,
0.3333333432674408,
0.38202914595603943
]
] |
{
"a": 4.458734512329102,
"b": 4.458734512329102,
"c": 94.03974151611328,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Bi8Te7
|
hard_negative
| false
| null | 0.0945
| 0.001833
| -0.21159
| false
| null | null |
mp-1215
|
[
"O",
"Ti"
] |
[
22,
22,
8
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.7300537824630737
],
[
0.6666666865348816,
0.3333333432674408,
0.26994624733924866
],
[
0,
0,
0
]
] |
{
"a": 2.9540793895721436,
"b": 2.9540793895721436,
"c": 4.822338581085205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ti2O
|
hard_negative
| false
| null | 0
| 0
| -2.035562
| true
|
[
"oxide",
"metallic"
] | null |
mp-1215401
|
[
"Cu",
"Zn"
] |
[
30,
29,
29
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6621415019035339
],
[
0.6666666865348816,
0.3333333432674408,
0.33785849809646606
]
] |
{
"a": 2.5838255882263184,
"b": 2.5838255882263184,
"c": 6.2933735847473145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZnCu2
|
hard_negative
| false
| null | 0
| 0.027615
| -0.032888
| true
|
[
"metallic"
] | null |
mp-1215431
|
[
"Co",
"Zn"
] |
[
30,
27,
27
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6532710194587708
],
[
0.6666666865348816,
0.3333333432674408,
0.34672901034355164
]
] |
{
"a": 2.569544553756714,
"b": 2.569544553756714,
"c": 6.207065105438232,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZnCo2
|
hard_negative
| false
| null | 0
| 0.058917
| 0.03677
| true
|
[
"metallic"
] | null |
mp-1216509
|
[
"C",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
6,
6,
6,
6,
6,
6
] | 20
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0418349988758564
],
[
0,
0,
0.3756740093231201
],
[
0.6666666865348816,
0.3333333432674408,
0.7098659873008728
],
[
0.6666666865348816,
0.3333333432674408,
0.9581649899482727
],
[
0.3333333432674408,
0.6666666865348816,
0.2901340126991272
],
[
0,
0,
0.6243259906768799
],
[
0.3333333432674408,
0.6666666865348816,
0.8771129846572876
],
[
0,
0,
0.20745499432086945
],
[
0.6666666865348816,
0.3333333432674408,
0.5419380068778992
],
[
0.6666666865348816,
0.3333333432674408,
0.12288700044155121
],
[
0.3333333432674408,
0.6666666865348816,
0.45806199312210083
],
[
0,
0,
0.7925450205802917
],
[
0.6666666865348816,
0.3333333432674408,
0.332955002784729
],
[
0.3333333432674408,
0.6666666865348816,
0.667044997215271
],
[
0,
0,
0.0821240022778511
],
[
0.6666666865348816,
0.3333333432674408,
0.42236098647117615
],
[
0.3333333432674408,
0.6666666865348816,
0.756646990776062
],
[
0,
0,
0.9178760051727295
],
[
0.6666666865348816,
0.3333333432674408,
0.2433529943227768
],
[
0.3333333432674408,
0.6666666865348816,
0.5776389837265015
]
] |
{
"a": 2.955202102661133,
"b": 2.955202102661133,
"c": 27.562753677368164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
V3C2
|
hard_negative
| false
| null | 0
| 0.142513
| -0.449582
| true
|
[
"metallic"
] | null |
mp-1216564
|
[
"O",
"Tl"
] |
[
81,
81,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.26708200573921204
],
[
0.3333333432674408,
0.6666666865348816,
0.7329180240631104
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.846231997013092
],
[
0.3333333432674408,
0.6666666865348816,
0.15376800298690796
]
] |
{
"a": 3.592857599258423,
"b": 3.592857599258423,
"c": 6.51278829574585,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Tl2O3
|
hard_negative
| false
| null | 0
| 0.116133
| -0.984305
| true
|
[
"oxide",
"metallic"
] | null |
mp-1216702
|
[
"F",
"U"
] |
[
92,
9,
9,
9
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.39073702692985535
],
[
0.3333333432674408,
0.6666666865348816,
0.609263002872467
],
[
0,
0,
0
]
] |
{
"a": 4.175866603851318,
"b": 4.175866603851318,
"c": 4.6327056884765625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
UF3
|
hard_negative
| false
| null | 0.0849
| 0.10535
| -3.887268
| false
|
[
"halide"
] | null |
mp-1217121
|
[
"S",
"Ti"
] |
[
22,
22,
22,
16,
16,
16,
16
] | 7
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.24448299407958984
],
[
0.6666666865348816,
0.3333333432674408,
0.7555170059204102
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.8725559711456299
],
[
0.6666666865348816,
0.3333333432674408,
0.12744399905204773
],
[
0.6666666865348816,
0.3333333432674408,
0.3763450086116791
],
[
0.3333333432674408,
0.6666666865348816,
0.6236550211906433
]
] |
{
"a": 3.4064278602600098,
"b": 3.4064278602600098,
"c": 12.085769653320312,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ti3S4
|
hard_negative
| false
| null | 0
| 0.222128
| -1.487872
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1217189
|
[
"Ti",
"Mn"
] |
[
22,
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.06594255566596985
],
[
0.3333333432674408,
0.6666666865348816,
0.9340574741363525
],
[
0.3333333432674408,
0.6666666865348816,
0.5606575012207031
],
[
0.6666666865348816,
0.3333333432674408,
0.43934252858161926
],
[
0,
0,
0
],
[
0.655941367149353,
0.8279706835746765,
0.25854527950286865
],
[
0.17202933132648468,
0.8279706835746765,
0.25854527950286865
],
[
0.17202933132648468,
0.34405866265296936,
0.25854527950286865
],
[
0.34405866265296936,
0.17202933132648468,
0.7414547204971313
],
[
0.8279706835746765,
0.17202933132648468,
0.7414547204971313
],
[
0.8279706835746765,
0.655941367149353,
0.7414547204971313
],
[
0,
0,
0.5
]
] |
{
"a": 5.122659683227539,
"b": 5.122659683227539,
"c": 7.7438740730285645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ti5Mn7
|
hard_negative
| false
| null | 0
| 0.019533
| -0.240954
| true
|
[
"metallic"
] | null |
mp-1217264
|
[
"Zr",
"Th"
] |
[
90,
40,
40
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6614059805870056
],
[
0.6666666865348816,
0.3333333432674408,
0.338593989610672
]
] |
{
"a": 3.359067916870117,
"b": 3.359067916870117,
"c": 7.9755120277404785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ThZr2
|
hard_negative
| false
| null | 0
| 0.123036
| 0.123036
| true
|
[
"metallic"
] | null |
mp-1217984
|
[
"N",
"Ta"
] |
[
73,
73,
73,
7
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.17393000423908234
],
[
0.6666666865348816,
0.3333333432674408,
0.8260700106620789
],
[
0,
0,
0
]
] |
{
"a": 3.03222393989563,
"b": 3.03222393989563,
"c": 7.524137020111084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ta3N
|
hard_negative
| false
| null | 0
| 0.232528
| -0.538408
| true
|
[
"metallic"
] | null |
mp-1218120
|
[
"C",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
6,
6,
6,
6,
6,
6,
6,
6
] | 20
| 2
|
[
[
0,
0,
0.8766292333602905
],
[
0.6666666865348816,
0.3333333432674408,
0.20533187687397003
],
[
0.3333333432674408,
0.6666666865348816,
0.5410076975822449
],
[
0.3333333432674408,
0.6666666865348816,
0.7946681380271912
],
[
0,
0,
0.12337078154087067
],
[
0.6666666865348816,
0.3333333432674408,
0.4589923024177551
],
[
0,
0,
0.7118368148803711
],
[
0.6666666865348816,
0.3333333432674408,
0.041627079248428345
],
[
0.3333333432674408,
0.6666666865348816,
0.37653928995132446
],
[
0.3333333432674408,
0.6666666865348816,
0.9583728909492493
],
[
0,
0,
0.2881631851196289
],
[
0.6666666865348816,
0.3333333432674408,
0.6234607100486755
],
[
0.6666666865348816,
0.3333333432674408,
0.9166003465652466
],
[
0.3333333432674408,
0.6666666865348816,
0.2454671561717987
],
[
0,
0,
0.5808796286582947
],
[
0.6666666865348816,
0.3333333432674408,
0.7545328140258789
],
[
0.3333333432674408,
0.6666666865348816,
0.08339963108301163
],
[
0,
0,
0.4191204011440277
],
[
0.6666666865348816,
0.3333333432674408,
0.33220741152763367
],
[
0.3333333432674408,
0.6666666865348816,
0.667792558670044
]
] |
{
"a": 3.128878593444824,
"b": 3.128878593444824,
"c": 30.193912506103516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ta3C2
|
hard_negative
| false
| null | 0
| 0.005638
| -0.66558
| true
|
[
"metallic"
] | null |
mp-1218185
|
[
"Co",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0,
0.9087210297584534
],
[
0,
0,
0.09127900004386902
],
[
0.3333333432674408,
0.6666666865348816,
0.6475189924240112
],
[
0.6666666865348816,
0.3333333432674408,
0.35248100757598877
],
[
0.6666666865348816,
0.3333333432674408,
0.15944799780845642
],
[
0.3333333432674408,
0.6666666865348816,
0.8405519723892212
],
[
0.162385493516922,
0.8376144766807556,
0.25224798917770386
],
[
0.162385493516922,
0.324770987033844,
0.25224798917770386
],
[
0.675229012966156,
0.8376144766807556,
0.25224798917770386
],
[
0.8376144766807556,
0.162385493516922,
0.7477520108222961
],
[
0.8376144766807556,
0.675229012966156,
0.7477520108222961
],
[
0.324770987033844,
0.162385493516922,
0.7477520108222961
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.37443700432777405
],
[
0.6666666865348816,
0.3333333432674408,
0.6255630254745483
],
[
0.6666666865348816,
0.3333333432674408,
0.8716700077056885
],
[
0.3333333432674408,
0.6666666865348816,
0.12833000719547272
],
[
0,
0,
0.4136599898338318
],
[
0,
0,
0.5863400101661682
]
] |
{
"a": 4.7093610763549805,
"b": 4.7093610763549805,
"c": 15.40815544128418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TaCo3
|
hard_negative
| false
| null | 0
| 0.119979
| -0.120187
| true
|
[
"metallic"
] | null |
mp-1218948
|
[
"P",
"Sn"
] |
[
50,
50,
15,
15
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6671839356422424
],
[
0.6666666865348816,
0.3333333432674408,
0.33281606435775757
],
[
0,
0,
0.8419663310050964
],
[
0,
0,
0.15803363919258118
]
] |
{
"a": 4.132471561431885,
"b": 4.132471561431885,
"c": 6.876466751098633,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SnP
|
hard_negative
| false
| null | 0
| 0.024516
| 0.019953
| true
|
[
"metallic"
] | null |
mp-1219462
|
[
"Sb",
"Te"
] |
[
51,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.30584144592285156
],
[
0.3333333432674408,
0.6666666865348816,
0.6941585540771484
]
] |
{
"a": 4.357542991638184,
"b": 4.357542991638184,
"c": 5.817514896392822,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SbTe2
|
hard_negative
| false
| null | 0
| 0
| -0.39046
| true
|
[
"metallic"
] | null |
mp-1220321
|
[
"Nb",
"Pt"
] |
[
41,
78,
78
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6733999848365784
],
[
0.6666666865348816,
0.3333333432674408,
0.32659998536109924
]
] |
{
"a": 2.8580222129821777,
"b": 2.8580222129821777,
"c": 6.962028980255127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
NbPt2
|
hard_negative
| false
| null | 0
| 0.317794
| -0.431186
| true
|
[
"metallic"
] | null |
mp-1220631
|
[
"S",
"Nb"
] |
[
41,
41,
41,
16,
16,
16,
16
] | 7
| 2
|
[
[
0,
0,
0.24493175745010376
],
[
0,
0,
0.7550682425498962
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.3713777959346771
],
[
0.6666666865348816,
0.3333333432674408,
0.6286221742630005
],
[
0.6666666865348816,
0.3333333432674408,
0.875269889831543
],
[
0.3333333432674408,
0.6666666865348816,
0.12473008781671524
]
] |
{
"a": 3.315883159637451,
"b": 3.315883159637451,
"c": 13.083952903747559,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Nb3S4
|
hard_negative
| false
| null | 0
| 0.077491
| -1.309369
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1220660
|
[
"Co",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0,
0.9083070158958435
],
[
0,
0,
0.09169299900531769
],
[
0.3333333432674408,
0.6666666865348816,
0.6492159962654114
],
[
0.6666666865348816,
0.3333333432674408,
0.3507840037345886
],
[
0.6666666865348816,
0.3333333432674408,
0.1605519950389862
],
[
0.3333333432674408,
0.6666666865348816,
0.8394479751586914
],
[
0.16298550367355347,
0.8370144963264465,
0.25285300612449646
],
[
0.16298550367355347,
0.32597100734710693,
0.25285300612449646
],
[
0.6740289926528931,
0.8370144963264465,
0.25285300612449646
],
[
0.8370144963264465,
0.16298550367355347,
0.7471470236778259
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0.8370144963264465,
0.6740289926528931,
0.7471470236778259
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[
0.32597100734710693,
0.16298550367355347,
0.7471470236778259
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[
0.5,
0.5,
0.5
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
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[
0.5,
0,
0
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[
0,
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0
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[
0.3333333432674408,
0.6666666865348816,
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0.6666666865348816,
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[
0.3333333432674408,
0.6666666865348816,
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[
0,
0,
0.41281598806381226
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[
0,
0,
0.5871840119361877
]
] |
{
"a": 4.7346367835998535,
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"c": 15.463634490966797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
NbCo3
|
hard_negative
| false
| null | 0
| 0.076189
| -0.064316
| true
|
[
"metallic"
] | null |
mp-1220726
|
[
"N",
"Nb"
] |
[
41,
41,
7
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25242000818252563
],
[
0.3333333432674408,
0.6666666865348816,
0.7475799918174744
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[
0,
0,
0.5
]
] |
{
"a": 3.1574201583862305,
"b": 3.1574201583862305,
"c": 4.856692790985107,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Nb2N
|
hard_negative
| false
| null | 0
| 0.117331
| -0.865573
| true
|
[
"metallic"
] | null |
mp-1221162
|
[
"Fe",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 39
| 2
|
[
[
0.3333333432674408,
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[
0,
0,
0.5491669774055481
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0.3333333432674408,
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[
0,
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0.3333333432674408,
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[
0,
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0,
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[
0,
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[
0.6662153601646423,
0.8331076502799988,
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[
0.8296548128128052,
0.6593096852302551,
0.07901199907064438
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[
0.5000958442687988,
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0.40862399339675903
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[
0.16689233481884003,
0.33378466963768005,
0.7413370013237
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[
0.8296548128128052,
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0.07901199907064438
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[
0.5000958442687988,
0.49990415573120117,
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[
0.16689233481884003,
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[
0.33378466963768005,
0.16689233481884003,
0.25866299867630005
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[
0.00019166666606906801,
0.5000958442687988,
0.591376006603241
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[
0.6593096852302551,
0.8296548128128052,
0.9209880232810974
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[
0.8331076502799988,
0.6662153601646423,
0.25866299867630005
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[
0.49990415573120117,
0.9998083114624023,
0.591376006603241
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[
0.17034517228603363,
0.34069034457206726,
0.9209880232810974
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[
0.8331076502799988,
0.16689233481884003,
0.25866299867630005
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[
0.49990415573120117,
0.5000958442687988,
0.591376006603241
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[
0.17034517228603363,
0.8296548128128052,
0.9209880232810974
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[
0.6666666865348816,
0.3333333432674408,
0.3337950110435486
],
[
0.3333333432674408,
0.6666666865348816,
0.6662049889564514
]
] |
{
"a": 4.929454326629639,
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"c": 26.9346981048584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Nb19Fe20
|
hard_negative
| false
| null | 0
| 0.001916
| -0.108332
| true
|
[
"metallic"
] | null |
mp-1221473
|
[
"C",
"Mo"
] |
[
42,
42,
42,
6,
6
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.16145700216293335
],
[
0.6666666865348816,
0.3333333432674408,
0.8385429978370667
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[
0,
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0.5
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[
0.3333333432674408,
0.6666666865348816,
0.6808350086212158
],
[
0.6666666865348816,
0.3333333432674408,
0.3191649913787842
]
] |
{
"a": 3.044109582901001,
"b": 3.044109582901001,
"c": 7.357940196990967,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mo3C2
|
hard_negative
| false
| null | 0
| 0.133463
| -0.014134
| true
|
[
"metallic"
] | null |
mp-1221487
|
[
"Cl",
"Mo"
] |
[
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 21
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.00484960014000535
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[
0.3333333432674408,
0.6666666865348816,
0.9951503872871399
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[
0.2031879723072052,
0.1015939861536026,
0.26673251390457153
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[
0.8984060287475586,
0.7968120574951172,
0.26673251390457153
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[
0.8984060287475586,
0.1015939861536026,
0.26673251390457153
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[
0.7968120574951172,
0.8984060287475586,
0.7332674860954285
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[
0.1015939861536026,
0.2031879723072052,
0.7332674860954285
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[
0.1015939861536026,
0.8984060287475586,
0.7332674860954285
],
[
0.4634932577610016,
0.2317466288805008,
0.7715665698051453
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[
0.7682533860206604,
0.5365067720413208,
0.7715665698051453
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0.7682533860206604,
0.2317466288805008,
0.7715665698051453
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[
0.5365067720413208,
0.7682533860206604,
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[
0.2317466288805008,
0.4634932577610016,
0.22843344509601593
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[
0.2317466288805008,
0.7682533860206604,
0.22843344509601593
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[
0.8696248531341553,
0.43481242656707764,
0.23857401311397552
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[
0.5651875734329224,
0.13037514686584473,
0.23857401311397552
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[
0.5651875734329224,
0.43481242656707764,
0.23857401311397552
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[
0.13037514686584473,
0.5651875734329224,
0.7614259719848633
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[
0.43481242656707764,
0.8696248531341553,
0.7614259719848633
],
[
0.43481242656707764,
0.5651875734329224,
0.7614259719848633
]
] |
{
"a": 10.649559020996094,
"b": 10.649559020996094,
"c": 5.681183338165283,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MoCl6
|
general_inorganic
| false
| null | 1.0905
| 0.000334
| -0.842648
| false
|
[
"halide"
] | null |
mp-1221489
|
[
"C",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
6,
6,
6,
6
] | 10
| 2
|
[
[
0,
0,
0.2463189959526062
],
[
0,
0,
0.7536810040473938
],
[
0.3333333432674408,
0.6666666865348816,
0.40695899724960327
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[
0.6666666865348816,
0.3333333432674408,
0.5930410027503967
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[
0.6666666865348816,
0.3333333432674408,
0.9170939922332764
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[
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0.6666666865348816,
0.08290600031614304
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[
0.6666666865348816,
0.3333333432674408,
0.32005301117897034
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[
0.3333333432674408,
0.6666666865348816,
0.679947018623352
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.07277512550354,
"b": 3.07277512550354,
"c": 14.496023178100586,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mo3C2
|
hard_negative
| false
| null | 0
| 0.162742
| 0.015145
| true
|
[
"metallic"
] | null |
mp-1221498
|
[
"C",
"Mo"
] |
[
42,
42,
6
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.2497684359550476
],
[
0.6666666865348816,
0.3333333432674408,
0.7502315640449524
],
[
0,
0,
0.5
]
] |
{
"a": 3.0560495853424072,
"b": 3.0560495853424072,
"c": 4.6389570236206055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mo2C
|
hard_negative
| false
| null | 0
| 0.062764
| -0.076286
| true
|
[
"metallic"
] | null |
mp-1221567
|
[
"Mn",
"Pt"
] |
[
25,
78,
78
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6837940216064453
],
[
0.6666666865348816,
0.3333333432674408,
0.3162060081958771
]
] |
{
"a": 2.8584043979644775,
"b": 2.8584043979644775,
"c": 6.532504081726074,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MnPt2
|
hard_negative
| false
| null | 0
| 0.161306
| -0.189863
| true
|
[
"metallic"
] | null |
mp-1221793
|
[
"N",
"Mn"
] |
[
25,
25,
7
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.2451609969139099
],
[
0.6666666865348816,
0.3333333432674408,
0.7548390030860901
],
[
0,
0,
0.5
]
] |
{
"a": 2.8242716789245605,
"b": 2.8242716789245605,
"c": 4.401665210723877,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mn2N
|
hard_negative
| false
| null | 0
| 0.070179
| -0.365304
| true
|
[
"metallic"
] | null |
mp-1222013
|
[
"Mg",
"Al"
] |
[
12,
13,
13
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6563705205917358
],
[
0.6666666865348816,
0.3333333432674408,
0.34362950921058655
]
] |
{
"a": 2.9340147972106934,
"b": 2.9340147972106934,
"c": 7.202537536621094,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgAl2
|
hard_negative
| false
| null | 0
| 0.062526
| 0.050633
| true
|
[
"metallic"
] | null |
mp-1223062
|
[
"Ag",
"La"
] |
[
57,
57,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9102889895439148
],
[
0.3333333432674408,
0.6666666865348816,
0.08971100300550461
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8298280239105225,
0.17017200589179993,
0.261586993932724
],
[
0.8298280239105225,
0.6596559882164001,
0.261586993932724
],
[
0.34034401178359985,
0.17017200589179993,
0.261586993932724
],
[
0.17017200589179993,
0.8298280239105225,
0.7384129762649536
],
[
0.17017200589179993,
0.34034401178359985,
0.7384129762649536
],
[
0.6596559882164001,
0.8298280239105225,
0.7384129762649536
],
[
0.3333333432674408,
0.6666666865348816,
0.44864198565483093
],
[
0.6666666865348816,
0.3333333432674408,
0.5513579845428467
]
] |
{
"a": 5.665038108825684,
"b": 5.665038108825684,
"c": 9.284160614013672,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
LaAg5
|
hard_negative
| false
| null | 0
| 0.075566
| -0.109826
| true
|
[
"metallic"
] | null |
mp-1223728
|
[
"In",
"Pt"
] |
[
49,
49,
78
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.2271060049533844
],
[
0.3333333432674408,
0.6666666865348816,
0.772894024848938
],
[
0,
0,
0.5
]
] |
{
"a": 4.129049301147461,
"b": 4.129049301147461,
"c": 5.013641357421875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
In2Pt
|
hard_negative
| false
| null | 0
| 0.286816
| -0.317704
| true
|
[
"metallic"
] | null |
mp-1224692
|
[
"Fe",
"Pt"
] |
[
26,
26,
78
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.644540011882782
],
[
0.6666666865348816,
0.3333333432674408,
0.355459988117218
],
[
0,
0,
0
]
] |
{
"a": 2.6175999641418457,
"b": 2.6175999641418457,
"c": 6.276851177215576,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Fe2Pt
|
hard_negative
| false
| null | 0
| 0.261964
| 0.1073
| true
|
[
"metallic"
] | null |
mp-1224694
|
[
"Fe",
"Pd"
] |
[
26,
26,
46
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6511200070381165
],
[
0.6666666865348816,
0.3333333432674408,
0.34887999296188354
],
[
0,
0,
0
]
] |
{
"a": 2.7651288509368896,
"b": 2.7651288509368896,
"c": 6.140174865722656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Fe2Pd
|
hard_negative
| false
| null | 0
| 0.120483
| 0.072372
| true
|
[
"metallic"
] | null |
mp-1224697
|
[
"Fe",
"Ni"
] |
[
26,
26,
28
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6714810132980347
],
[
0.6666666865348816,
0.3333333432674408,
0.32851898670196533
],
[
0,
0,
0
]
] |
{
"a": 2.5176868438720703,
"b": 2.5176868438720703,
"c": 6.26658296585083,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Fe2Ni
|
hard_negative
| false
| null | 0
| 0.089329
| 0.044514
| true
|
[
"metallic"
] | null |
mp-1224698
|
[
"N",
"Fe"
] |
[
26,
26,
7
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.24624000489711761
],
[
0.6666666865348816,
0.3333333432674408,
0.7537599802017212
],
[
0,
0,
0.5
]
] |
{
"a": 2.8273675441741943,
"b": 2.8273675441741943,
"c": 4.193181991577148,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Fe2N
|
hard_negative
| false
| null | 0
| 0.172587
| -0.037181
| true
|
[
"metallic"
] | null |
mp-1224793
|
[
"Fe",
"Pd"
] |
[
26,
46,
46
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6836109757423401
],
[
0.6666666865348816,
0.3333333432674408,
0.3163889944553375
]
] |
{
"a": 2.7163615226745605,
"b": 2.7163615226745605,
"c": 6.492349147796631,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
FePd2
|
hard_negative
| false
| null | 0
| 0.050728
| -0.045496
| true
|
[
"metallic"
] | null |
mp-1224800
|
[
"Fe",
"Te"
] |
[
26,
52,
52
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25454801321029663
],
[
0.6666666865348816,
0.3333333432674408,
0.7454519867897034
]
] |
{
"a": 3.7491440773010254,
"b": 3.7491440773010254,
"c": 5.8398308753967285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
FeTe2
|
hard_negative
| false
| null | 0
| 0.12369
| -0.338305
| true
|
[
"metallic"
] | null |
mp-1224826
|
[
"Fe",
"Ga"
] |
[
31,
26,
26
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6665599942207336
],
[
0.6666666865348816,
0.3333333432674408,
0.33344000577926636
]
] |
{
"a": 2.6530158519744873,
"b": 2.6530158519744873,
"c": 6.339091777801514,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
GaFe2
|
hard_negative
| false
| null | 0
| 0.242541
| 0.090069
| true
|
[
"metallic"
] | null |
mp-1224858
|
[
"Ni",
"Ga"
] |
[
31,
28,
28
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6686949729919434
],
[
0.3333333432674408,
0.6666666865348816,
0.33130499720573425
]
] |
{
"a": 2.705442428588867,
"b": 2.705442428588867,
"c": 5.83960485458374,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
GaNi2
|
hard_negative
| false
| null | 0
| 0.244225
| -0.088435
| true
|
[
"metallic"
] | null |
mp-1225239
|
[
"Fe",
"Ge"
] |
[
26,
26,
26,
32,
32
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3343999981880188
],
[
0.3333333432674408,
0.6666666865348816,
0.6656000018119812
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8334310054779053
],
[
0.3333333432674408,
0.6666666865348816,
0.16656899452209473
]
] |
{
"a": 4.010181427001953,
"b": 4.010181427001953,
"c": 4.883183002471924,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Fe3Ge2
|
hard_negative
| false
| null | 0
| 0.148308
| 0.012347
| true
|
[
"metallic"
] | null |
mp-1225515
|
[
"Dy",
"Th"
] |
[
66,
90,
90
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.663106381893158
],
[
0.6666666865348816,
0.3333333432674408,
0.33689361810684204
]
] |
{
"a": 3.577932596206665,
"b": 3.577932596206665,
"c": 8.710899353027344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
DyTh2
|
hard_negative
| false
| null | 0
| 0.018257
| 0.018257
| true
|
[
"metallic"
] | null |
mp-1225705
|
[
"H",
"Cu"
] |
[
29,
29,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.27637600898742676
],
[
0.6666666865348816,
0.3333333432674408,
0.7236239910125732
],
[
0.3333333432674408,
0.6666666865348816,
0.8133820295333862
],
[
0.6666666865348816,
0.3333333432674408,
0.18661800026893616
]
] |
{
"a": 2.839897394180298,
"b": 2.839897394180298,
"c": 4.685276985168457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CuH
|
hard_negative
| false
| null | 0
| 0.098205
| 0.098205
| true
|
[
"metallic"
] | null |
mp-1225746
|
[
"N",
"Cu"
] |
[
29,
29,
29,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.1951960027217865
],
[
0.3333333432674408,
0.6666666865348816,
0.8048040270805359
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.74507999420166,
"b": 2.74507999420166,
"c": 6.612668991088867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cu3N
|
hard_negative
| false
| null | 0
| 0.514454
| 0.514454
| true
|
[
"metallic"
] | null |
mp-1225831
|
[
"N",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
7,
7,
7
] | 13
| 2
|
[
[
0.8365669846534729,
0.6731340289115906,
0.17087200284004211
],
[
0.5,
0,
0.5
],
[
0.1634330004453659,
0.3268660008907318,
0.8291280269622803
],
[
0.8365669846534729,
0.1634330004453659,
0.17087200284004211
],
[
0.5,
0.5,
0.5
],
[
0.1634330004453659,
0.8365669846534729,
0.8291280269622803
],
[
0,
0.5,
0.5
],
[
0.6731340289115906,
0.8365669846534729,
0.8291280269622803
],
[
0.3268660008907318,
0.1634330004453659,
0.17087200284004211
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3263530135154724
],
[
0.3333333432674408,
0.6666666865348816,
0.6736469864845276
],
[
0,
0,
0
]
] |
{
"a": 5.423408031463623,
"b": 5.423408031463623,
"c": 6.613181114196777,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cu10N3
|
hard_negative
| false
| null | 0
| 0.197459
| 0.197459
| true
|
[
"metallic"
] | null |
mp-1226072
|
[
"H",
"Co"
] |
[
27,
27,
27,
27,
1
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8658552765846252
],
[
0.3333333432674408,
0.6666666865348816,
0.37679535150527954
],
[
0.6666666865348816,
0.3333333432674408,
0.13414472341537476
],
[
0.6666666865348816,
0.3333333432674408,
0.6232046484947205
],
[
0,
0,
0
]
] |
{
"a": 2.5171966552734375,
"b": 2.5171966552734375,
"c": 8.093998908996582,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Co4H
|
hard_negative
| false
| null | 0
| 0.012287
| -0.00849
| true
|
[
"metallic"
] | null |
mp-1226350
|
[
"Cr",
"Te"
] |
[
24,
24,
24,
52,
52,
52,
52,
52
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0.28222501277923584
],
[
0,
0,
0.7177749872207642
],
[
0.3333333432674408,
0.6666666865348816,
0.8158659934997559
],
[
0.3333333432674408,
0.6666666865348816,
0.3925189971923828
],
[
0.6666666865348816,
0.3333333432674408,
0.18413400650024414
],
[
0.6666666865348816,
0.3333333432674408,
0.6074810028076172
],
[
0,
0,
0
]
] |
{
"a": 3.9890758991241455,
"b": 3.9890758991241455,
"c": 14.82580280303955,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cr3Te5
|
hard_negative
| false
| null | 0
| 0.247944
| -0.227315
| true
|
[
"metallic"
] | null |
mp-1226378
|
[
"C",
"Cr"
] |
[
24,
24,
6
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.24670730531215668
],
[
0.3333333432674408,
0.6666666865348816,
0.7532926797866821
],
[
0,
0,
0.5
]
] |
{
"a": 2.8155362606048584,
"b": 2.8155362606048584,
"c": 4.2309160232543945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cr2C
|
hard_negative
| false
| null | 0
| 0.06254
| -0.036045
| true
|
[
"metallic"
] | null |
mp-1226439
|
[
"Co",
"Pd"
] |
[
27,
27,
46
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6502220034599304
],
[
0.6666666865348816,
0.3333333432674408,
0.3497779965400696
],
[
0,
0,
0
]
] |
{
"a": 2.6379306316375732,
"b": 2.6379306316375732,
"c": 6.3193440437316895,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Co2Pd
|
hard_negative
| false
| null | 0
| 0.076203
| 0.076203
| true
|
[
"metallic"
] | null |
mp-1228448
|
[
"O",
"Al"
] |
[
13,
13,
8,
8,
8
] | 5
| 2
|
[
[
0,
0,
0.2779510021209717
],
[
0,
0,
0.7220489978790283
],
[
0.3333333432674408,
0.6666666865348816,
0.19945399463176727
],
[
0.6666666865348816,
0.3333333432674408,
0.8005459904670715
],
[
0,
0,
0.5
]
] |
{
"a": 3.0174825191497803,
"b": 3.0174825191497803,
"c": 7.574635982513428,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Al2O3
|
general_inorganic
| false
| null | 2.286
| 0.242821
| -3.18373
| false
|
[
"oxide"
] | null |
mp-1229093
|
[
"Ag",
"Hg"
] |
[
47,
47,
80
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.657844066619873
],
[
0.6666666865348816,
0.3333333432674408,
0.34215593338012695
],
[
0,
0,
0
]
] |
{
"a": 3.0567195415496826,
"b": 3.0567195415496826,
"c": 7.095433712005615,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ag2Hg
|
hard_negative
| false
| null | 0
| 0.054669
| 0.054669
| true
|
[
"metallic"
] | null |
mp-1238797
|
[
"S",
"Mo"
] |
[
42,
16,
16
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2553193271160126
],
[
0.6666666865348816,
0.3333333432674408,
0.7446807026863098
]
] |
{
"a": 3.2274646759033203,
"b": 3.2274646759033203,
"c": 6.312473297119141,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MoS2
|
hard_negative
| false
| null | 0
| 0.296304
| -0.669839
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1245668
|
[
"Cu",
"As"
] |
[
29,
29,
33,
33,
33
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.7830309867858887
],
[
0.6666666865348816,
0.3333333432674408,
0.21696899831295013
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.3506619930267334
],
[
0.6666666865348816,
0.3333333432674408,
0.6493380069732666
]
] |
{
"a": 4.057332992553711,
"b": 4.057332992553711,
"c": 6.090211868286133,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cu2As3
|
hard_negative
| false
| null | 0
| 0.174705
| 0.174705
| true
|
[
"metallic"
] | null |
mp-1247784
|
[
"Se",
"Cs"
] |
[
55,
55,
34
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.760981023311615
],
[
0.3333333432674408,
0.6666666865348816,
0.2390190064907074
],
[
0,
0,
0
]
] |
{
"a": 5.505006790161133,
"b": 5.505006790161133,
"c": 6.626413822174072,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cs2Se
|
general_inorganic
| false
| null | 1.2841
| 0.098929
| -1.1661
| false
| null | null |
mp-1272139
|
[
"Br",
"Sn"
] |
[
50,
35,
35
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.24499617516994476
],
[
0.3333333432674408,
0.6666666865348816,
0.755003809928894
]
] |
{
"a": 4.329809665679932,
"b": 4.329809665679932,
"c": 6.559905529022217,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SnBr2
|
hard_negative
| false
| null | 0
| 0.037405
| -1.135942
| true
|
[
"halide",
"metallic"
] | null |
mp-1297
|
[
"Pd",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
81,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 22
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.748816967010498
],
[
0.6666666865348816,
0.3333333432674408,
0.25118303298950195
],
[
0.19266538321971893,
0.8073346018791199,
0.24622385203838348
],
[
0.19266538321971893,
0.38533076643943787,
0.24622385203838348
],
[
0.6146692633628845,
0.8073346018791199,
0.24622385203838348
],
[
0.38533076643943787,
0.19266538321971893,
0.7537761330604553
],
[
0.8073346018791199,
0.6146692633628845,
0.7537761330604553
],
[
0.8073346018791199,
0.19266538321971893,
0.7537761330604553
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.15919367969036102,
0.8408063054084778,
0.752554714679718
],
[
0.15919367969036102,
0.31838735938072205,
0.752554714679718
],
[
0.6816126108169556,
0.8408063054084778,
0.752554714679718
],
[
0.31838735938072205,
0.15919367969036102,
0.24744528532028198
],
[
0.8408063054084778,
0.6816126108169556,
0.24744528532028198
],
[
0.8408063054084778,
0.15919367969036102,
0.24744528532028198
]
] |
{
"a": 9.070167541503906,
"b": 9.070167541503906,
"c": 5.7225213050842285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Tl9Pd13
|
hard_negative
| false
| null | 0
| 0
| -0.23576
| true
|
[
"metallic"
] | null |
mp-13060
|
[
"O",
"Sc"
] |
[
21,
21,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7511669993400574
],
[
0.3333333432674408,
0.6666666865348816,
0.24883300065994263
],
[
0.6666666865348816,
0.3333333432674408,
0.35203900933265686
],
[
0.3333333432674408,
0.6666666865348816,
0.6479610204696655
],
[
0,
0,
0
]
] |
{
"a": 3.3896799087524414,
"b": 3.3896799087524414,
"c": 5.666015148162842,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Sc2O3
|
general_inorganic
| false
| null | 3.3909
| 0.13189
| -3.836843
| false
|
[
"oxide"
] | null |
mp-13063
|
[
"O",
"Tb"
] |
[
65,
65,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7508735060691833
],
[
0.3333333432674408,
0.6666666865348816,
0.24912649393081665
],
[
0.6666666865348816,
0.3333333432674408,
0.3540182113647461
],
[
0.3333333432674408,
0.6666666865348816,
0.6459817886352539
],
[
0,
0,
0
]
] |
{
"a": 3.6818530559539795,
"b": 3.6818530559539795,
"c": 5.833172798156738,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Tb2O3
|
general_inorganic
| false
| null | 4.1338
| 0.039209
| -3.942972
| false
|
[
"oxide"
] | null |
mp-13064
|
[
"O",
"Dy"
] |
[
66,
66,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7505941987037659
],
[
0.3333333432674408,
0.6666666865348816,
0.24940578639507294
],
[
0.6666666865348816,
0.3333333432674408,
0.3538852035999298
],
[
0.3333333432674408,
0.6666666865348816,
0.6461148262023926
],
[
0,
0,
0
]
] |
{
"a": 3.6556549072265625,
"b": 3.6556549072265625,
"c": 5.810771465301514,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Dy2O3
|
general_inorganic
| false
| null | 4.1997
| 0.045607
| -3.959439
| false
|
[
"oxide"
] | null |
mp-13065
|
[
"O",
"Ho"
] |
[
67,
67,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7501769661903381
],
[
0.3333333432674408,
0.6666666865348816,
0.24982303380966187
],
[
0.6666666865348816,
0.3333333432674408,
0.3540847897529602
],
[
0.3333333432674408,
0.6666666865348816,
0.6459152102470398
],
[
0,
0,
0
]
] |
{
"a": 3.628674268722534,
"b": 3.628674268722534,
"c": 5.795622825622559,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ho2O3
|
general_inorganic
| false
| null | 4.2423
| 0.053765
| -3.973795
| false
|
[
"oxide"
] | null |
mp-13068
|
[
"O",
"Lu"
] |
[
71,
71,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.749923586845398
],
[
0.3333333432674408,
0.6666666865348816,
0.25007641315460205
],
[
0.6666666865348816,
0.3333333432674408,
0.3535632789134979
],
[
0.3333333432674408,
0.6666666865348816,
0.6464366912841797
],
[
0,
0,
0
]
] |
{
"a": 3.53161358833313,
"b": 3.53161358833313,
"c": 5.698965072631836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Lu2O3
|
general_inorganic
| false
| null | 4.0883
| 0.084159
| -4.039625
| false
|
[
"oxide"
] | null |
mp-13146
|
[
"N",
"Ca"
] |
[
20,
20,
20,
7,
7
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.33396100997924805
],
[
0.3333333432674408,
0.6666666865348816,
0.666038990020752
],
[
0.6666666865348816,
0.3333333432674408,
0.7711619734764099
],
[
0.3333333432674408,
0.6666666865348816,
0.2288379967212677
]
] |
{
"a": 3.8543777465820312,
"b": 3.8543777465820312,
"c": 6.932804107666016,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ca3N2
|
general_inorganic
| false
| null | 1.4173
| 0.092931
| -0.86679
| false
| null | null |
mp-1391
|
[
"F",
"Ag"
] |
[
47,
47,
9
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6934042572975159
],
[
0.6666666865348816,
0.3333333432674408,
0.30659574270248413
],
[
0,
0,
0
]
] |
{
"a": 2.9951012134552,
"b": 2.9951012134552,
"c": 5.725642204284668,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ag2F
|
hard_negative
| false
| null | 0
| 0
| -0.83832
| true
|
[
"halide",
"metallic"
] | null |
mp-1662
|
[
"Te",
"Au"
] |
[
52,
52,
79
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7881106734275818
],
[
0.3333333432674408,
0.6666666865348816,
0.2118893414735794
],
[
0,
0,
0.5
]
] |
{
"a": 4.148332118988037,
"b": 4.148332118988037,
"c": 5.063747406005859,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Te2Au
|
hard_negative
| false
| null | 0
| 0.018199
| -0.072705
| true
|
[
"metallic"
] | null |
mp-1690
|
[
"S",
"Ta"
] |
[
73,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7542821168899536
],
[
0.3333333432674408,
0.6666666865348816,
0.2457178831100464
]
] |
{
"a": 3.382857322692871,
"b": 3.382857322692871,
"c": 6.167978763580322,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TaS2
|
hard_negative
| false
| null | 0
| 0.016096
| -1.364977
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1907
|
[
"Ti",
"Te"
] |
[
22,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.74983149766922
],
[
0.3333333432674408,
0.6666666865348816,
0.25016850233078003
]
] |
{
"a": 3.824209213256836,
"b": 3.824209213256836,
"c": 6.718252182006836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TiTe2
|
hard_negative
| false
| null | 0
| 0
| -0.824443
| true
|
[
"metallic"
] | null |
mp-1940
|
[
"N",
"Th"
] |
[
90,
90,
7,
7,
7
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.7512829899787903
],
[
0.6666666865348816,
0.3333333432674408,
0.24871699512004852
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.35826799273490906
],
[
0.6666666865348816,
0.3333333432674408,
0.6417319774627686
]
] |
{
"a": 3.9134621620178223,
"b": 3.9134621620178223,
"c": 6.153220176696777,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Th2N3
|
hard_negative
| false
| null | 0
| 0.119606
| -1.639256
| true
|
[
"metallic"
] | null |
mp-1952
|
[
"Al",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.32175514101982117
],
[
0.3333333432674408,
0.6666666865348816,
0.6782448887825012
],
[
0.6666666865348816,
0.3333333432674408,
0.10771635174751282
],
[
0.3333333432674408,
0.6666666865348816,
0.8922836780548096
],
[
0,
0,
0.6067766547203064
],
[
0,
0,
0.3932233452796936
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.8384208679199219,
0.16157913208007812,
0.783722460269928
],
[
0.8384208679199219,
0.6768417358398438,
0.783722460269928
],
[
0.32315826416015625,
0.16157913208007812,
0.783722460269928
],
[
0.6768417358398438,
0.8384208679199219,
0.21627755463123322
],
[
0.3333333432674408,
0.6666666865348816,
0.3463636040687561
],
[
0.6666666865348816,
0.3333333432674408,
0.6536363959312439
],
[
0.3333333432674408,
0.6666666865348816,
0.09983453899621964
],
[
0.6666666865348816,
0.3333333432674408,
0.9001654386520386
],
[
0.16157913208007812,
0.8384208679199219,
0.21627755463123322
],
[
0.16157913208007812,
0.32315826416015625,
0.21627755463123322
]
] |
{
"a": 6.060746192932129,
"b": 6.060746192932129,
"c": 17.308643341064453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ba7Al13
|
hard_negative
| false
| null | 0
| 0.024811
| -0.217451
| true
|
[
"metallic"
] | null |
mp-1968
|
[
"O",
"La"
] |
[
57,
57,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7537643313407898
],
[
0.3333333432674408,
0.6666666865348816,
0.2462356835603714
],
[
0.6666666865348816,
0.3333333432674408,
0.35410934686660767
],
[
0.3333333432674408,
0.6666666865348816,
0.6458906531333923
],
[
0,
0,
0
]
] |
{
"a": 3.9307777881622314,
"b": 3.9307777881622314,
"c": 6.1119537353515625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
La2O3
|
general_inorganic
| false
| null | 3.8248
| 0
| -3.875929
| false
|
[
"oxide"
] | null |
mp-2019249
|
[
"Hg",
"Pb"
] |
[
80,
82,
82
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6731702089309692
],
[
0.3333333432674408,
0.6666666865348816,
0.32682979106903076
]
] |
{
"a": 3.5919597148895264,
"b": 3.5919597148895264,
"c": 7.884622097015381,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
HgPb2
|
hard_negative
| false
| null | 0
| 0.022302
| 0.022302
| true
|
[
"metallic"
] | null |
mp-2023482
|
[
"O",
"Rb"
] |
[
37,
37,
8
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.715700089931488
],
[
0.3333333432674408,
0.6666666865348816,
0.28429991006851196
],
[
0,
0,
0.5
]
] |
{
"a": 4.224251747131348,
"b": 4.224251747131348,
"c": 5.94829797744751,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Rb2O
|
general_inorganic
| false
| null | 0.7837
| 0.047853
| -1.019249
| false
|
[
"oxide"
] | null |
mp-2038287
|
[
"Br",
"Hg"
] |
[
80,
35,
35
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7563680410385132
],
[
0.6666666865348816,
0.3333333432674408,
0.243631973862648
]
] |
{
"a": 4.07866907119751,
"b": 4.07866907119751,
"c": 6.530917167663574,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
HgBr2
|
general_inorganic
| false
| null | 2.036
| 0.033798
| -0.794973
| false
|
[
"halide"
] | null |
mp-20470
|
[
"O",
"Gd"
] |
[
64,
64,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.752123236656189
],
[
0.3333333432674408,
0.6666666865348816,
0.24787674844264984
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.35431087017059326
],
[
0.3333333432674408,
0.6666666865348816,
0.6456891298294067
]
] |
{
"a": 3.7285258769989014,
"b": 3.7285258769989014,
"c": 5.894128799438477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Gd2O3
|
general_inorganic
| false
| null | 2.97
| 0.031174
| -3.864238
| false
|
[
"oxide"
] | null |
mp-2063
|
[
"O",
"Pr"
] |
[
59,
59,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7527613043785095
],
[
0.3333333432674408,
0.6666666865348816,
0.24723868072032928
],
[
0.6666666865348816,
0.3333333432674408,
0.3544546663761139
],
[
0.3333333432674408,
0.6666666865348816,
0.6455453038215637
],
[
0,
0,
0
]
] |
{
"a": 3.889357328414917,
"b": 3.889357328414917,
"c": 6.059171199798584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Pr2O3
|
general_inorganic
| false
| null | 3.7452
| 0.00104
| -3.728231
| false
|
[
"oxide"
] | null |
mp-2076
|
[
"Se",
"Zr"
] |
[
40,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7558823823928833
],
[
0.3333333432674408,
0.6666666865348816,
0.2441175878047943
]
] |
{
"a": 3.811152458190918,
"b": 3.811152458190918,
"c": 6.399907112121582,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZrSe2
|
general_inorganic
| false
| null | 0.3296
| 0
| -1.580534
| false
| null | null |
mp-21385
|
[
"Ni",
"In"
] |
[
49,
49,
49,
28,
28
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.35366103053092957
],
[
0.3333333432674408,
0.6666666865348816,
0.6463389992713928
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8590562343597412
],
[
0.3333333432674408,
0.6666666865348816,
0.14094378054141998
]
] |
{
"a": 4.385071277618408,
"b": 4.385071277618408,
"c": 5.29923152923584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
In3Ni2
|
hard_negative
| false
| null | 0
| 0
| -0.210676
| true
|
[
"metallic"
] | null |
mp-21400
|
[
"Ga",
"Pt"
] |
[
31,
31,
31,
78,
78
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6439374685287476
],
[
0.6666666865348816,
0.3333333432674408,
0.35606253147125244
],
[
0.3333333432674408,
0.6666666865348816,
0.16642144322395325
],
[
0.6666666865348816,
0.3333333432674408,
0.8335785865783691
]
] |
{
"a": 4.243884563446045,
"b": 4.243884563446045,
"c": 5.24719762802124,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ga3Pt2
|
hard_negative
| false
| null | 0
| 0.003776
| -0.596849
| true
|
[
"metallic"
] | null |
mp-21423
|
[
"O",
"Pu"
] |
[
94,
94,
8,
8,
8
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.24363400042057037
],
[
0.6666666865348816,
0.3333333432674408,
0.7563660144805908
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6415029764175415
],
[
0.6666666865348816,
0.3333333432674408,
0.3584969937801361
]
] |
{
"a": 3.7612674236297607,
"b": 3.7612674236297607,
"c": 5.972689151763916,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Pu2O3
|
hard_negative
| false
| null | 0
| 0.091003
| -3.214051
| true
|
[
"oxide",
"metallic"
] | null |
mp-2194
|
[
"Ti",
"Se"
] |
[
22,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23992784321308136
],
[
0.6666666865348816,
0.3333333432674408,
0.7600721716880798
]
] |
{
"a": 3.5565669536590576,
"b": 3.5565669536590576,
"c": 6.347625732421875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TiSe2
|
hard_negative
| false
| null | 0
| 0
| -1.426345
| true
|
[
"metallic"
] | null |
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