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-1226007
|
[
"Co",
"Ir"
] |
[
27,
77
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.674639940261841,
"b": 2.674639940261841,
"c": 4.102520942687988,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CoIr
|
hard_negative
| false
| null | 0
| 0.024337
| 0.024337
| true
|
[
"metallic"
] | null |
mp-1226032
|
[
"Co",
"Sn"
] |
[
27,
27,
27,
50,
50
] | 5
| 2
|
[
[
0,
0,
0.7463570237159729
],
[
0,
0,
0.2536430060863495
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 4.222991943359375,
"b": 4.222991943359375,
"c": 5.066854000091553,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Co3Sn2
|
hard_negative
| false
| null | 0
| 0.135688
| 0.058984
| true
|
[
"metallic"
] | null |
mp-1226096
|
[
"Co",
"Ge"
] |
[
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32
] | 11
| 2
|
[
[
0,
0,
0.8816856741905212
],
[
0,
0,
0.370949387550354
],
[
0,
0,
0.11831433326005936
],
[
0,
0,
0.629050612449646
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.7676780819892883
],
[
0.3333333432674408,
0.6666666865348816,
0.23232191801071167
],
[
0.6666666865348816,
0.3333333432674408,
0.7393931746482849
],
[
0.6666666865348816,
0.3333333432674408,
0.2606067955493927
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.949479103088379,
"b": 3.949479103088379,
"c": 9.952096939086914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Co7Ge4
|
hard_negative
| false
| null | 0
| 0.07388
| 0.021172
| true
|
[
"metallic"
] | null |
mp-1226170
|
[
"Cr",
"Rh"
] |
[
24,
45
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.6729576587677,
"b": 2.6729576587677,
"c": 4.219386100769043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CrRh
|
hard_negative
| false
| null | 0
| 0.076188
| -0.021948
| true
|
[
"metallic"
] | null |
mp-1226177
|
[
"Cr",
"Ru"
] |
[
24,
44
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.663747549057007,
"b": 2.663747549057007,
"c": 4.218013763427734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CrRu
|
hard_negative
| false
| null | 0
| 0.129686
| 0.129686
| true
|
[
"metallic"
] | null |
mp-1226209
|
[
"Cr",
"Co"
] |
[
24,
27,
27,
27
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24929599463939667
],
[
0.3333333432674408,
0.6666666865348816,
0.7507039904594421
]
] |
{
"a": 2.504347324371338,
"b": 2.504347324371338,
"c": 8.000118255615234,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CrCo3
|
hard_negative
| false
| null | 0
| 0.084143
| 0.084143
| true
|
[
"metallic"
] | null |
mp-1226229
|
[
"Cr",
"Ir"
] |
[
24,
77
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.6675331592559814,
"b": 2.6675331592559814,
"c": 4.199743270874023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CrIr
|
hard_negative
| false
| null | 0
| 0.179436
| 0.007127
| true
|
[
"metallic"
] | null |
mp-1226422
|
[
"Co",
"Rh"
] |
[
27,
27,
27,
45
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7605355381965637
],
[
0.3333333432674408,
0.6666666865348816,
0.23946447670459747
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.5770511627197266,
"b": 2.5770511627197266,
"c": 8.137114524841309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Co3Rh
|
hard_negative
| false
| null | 0
| 0.051148
| 0.051148
| true
|
[
"metallic"
] | null |
mp-1226436
|
[
"Co",
"Pt"
] |
[
27,
27,
27,
78
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2672080099582672
],
[
0.6666666865348816,
0.3333333432674408,
0.7327920198440552
],
[
0,
0,
0
]
] |
{
"a": 2.636730670928955,
"b": 2.636730670928955,
"c": 8.29124927520752,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Co3Pt
|
hard_negative
| false
| null | 0
| 0.120485
| 0.044748
| true
|
[
"metallic"
] | null |
mp-1226445
|
[
"Co",
"Ge"
] |
[
27,
27,
27,
32,
32
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.24226978421211243
],
[
0.6666666865348816,
0.3333333432674408,
0.7577301859855652
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.9024007320404053,
"b": 3.9024007320404053,
"c": 4.840320110321045,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Co3Ge2
|
hard_negative
| false
| null | 0
| 0.057924
| -0.000055
| true
|
[
"metallic"
] | null |
mp-1226447
|
[
"Co",
"Ir"
] |
[
27,
27,
27,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7616215348243713
],
[
0.6666666865348816,
0.3333333432674408,
0.23837849497795105
],
[
0,
0,
0.5
]
] |
{
"a": 2.6087875366210938,
"b": 2.6087875366210938,
"c": 8.126813888549805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Co3Ir
|
hard_negative
| false
| null | 0
| 0.059586
| 0.059586
| true
|
[
"metallic"
] | null |
mp-1226451
|
[
"Co",
"Mo"
] |
[
27,
27,
27,
42
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.26401999592781067
],
[
0.3333333432674408,
0.6666666865348816,
0.7359799742698669
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.6271395683288574,
"b": 2.6271395683288574,
"c": 8.239245414733887,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Co3Mo
|
hard_negative
| false
| null | 0
| 0.338272
| 0.338272
| true
|
[
"metallic"
] | null |
mp-1226533
|
[
"Y",
"Ce"
] |
[
58,
39
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.5180699825286865,
"b": 3.5180699825286865,
"c": 5.781521797180176,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeY
|
hard_negative
| false
| null | 0
| 0.109473
| 0.109473
| true
|
[
"metallic"
] | null |
mp-1226559
|
[
"Co",
"Ni"
] |
[
27,
27,
27,
28
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25098299980163574
],
[
0.6666666865348816,
0.3333333432674408,
0.7490170001983643
],
[
0,
0,
0
]
] |
{
"a": 2.4669861793518066,
"b": 2.4669861793518066,
"c": 8.063675880432129,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Co3Ni
|
hard_negative
| false
| null | 0
| 0.023979
| 0.000765
| true
|
[
"metallic"
] | null |
mp-1226617
|
[
"Ce",
"Er"
] |
[
58,
68
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.4979746341705322,
"b": 3.4979746341705322,
"c": 5.746580123901367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeEr
|
hard_negative
| false
| null | 0
| 0.097441
| 0.097441
| true
|
[
"metallic"
] | null |
mp-1226718
|
[
"Cd",
"Au"
] |
[
48,
79
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.09033203125,
"b": 3.09033203125,
"c": 4.601282119750977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CdAu
|
hard_negative
| false
| null | 0
| 0.081566
| -0.129436
| true
|
[
"metallic"
] | null |
mp-1226802
|
[
"Y",
"Ce"
] |
[
58,
58,
58,
39
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.7560099959373474
],
[
0,
0,
0.2439900040626526
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.447629928588867,
"b": 3.447629928588867,
"c": 11.213172912597656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ce3Y
|
hard_negative
| false
| null | 0
| 0.073534
| 0.073534
| true
|
[
"metallic"
] | null |
mp-1226878
|
[
"Cd",
"Hg"
] |
[
48,
48,
48,
80
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7547883987426758
],
[
0.3333333432674408,
0.6666666865348816,
0.2452116310596466
],
[
0,
0,
0.5
]
] |
{
"a": 3.066293954849243,
"b": 3.066293954849243,
"c": 11.015888214111328,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Cd3Hg
|
hard_negative
| false
| null | 0
| 0.039806
| 0.039806
| true
|
[
"metallic"
] | null |
mp-1226933
|
[
"Ag",
"Cd"
] |
[
48,
48,
48,
47
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2378099411725998
],
[
0.6666666865348816,
0.3333333432674408,
0.762190043926239
],
[
0,
0,
0
]
] |
{
"a": 3.1050140857696533,
"b": 3.1050140857696533,
"c": 9.646340370178223,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Cd3Ag
|
hard_negative
| false
| null | 0
| 0.014126
| -0.020846
| true
|
[
"metallic"
] | null |
mp-1227326
|
[
"Pb",
"Bi"
] |
[
83,
82
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.4885241985321045,
"b": 3.4885241985321045,
"c": 5.915808200836182,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
BiPb
|
hard_negative
| false
| null | 0
| 0.084653
| 0.084653
| true
|
[
"metallic"
] | null |
mp-1227382
|
[
"Be",
"Ru"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
44,
44
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6561229825019836
],
[
0.3333333432674408,
0.6666666865348816,
0.34387698769569397
],
[
0.5002319812774658,
0.4997679889202118,
0.8167880177497864
],
[
0.5002319812774658,
0.00046400001156143844,
0.8167880177497864
],
[
0.9995359778404236,
0.4997679889202118,
0.8167880177497864
],
[
0.5002319812774658,
0.4997679889202118,
0.18321199715137482
],
[
0.5002319812774658,
0.00046400001156143844,
0.18321199715137482
],
[
0.9995359778404236,
0.4997679889202118,
0.18321199715137482
],
[
0,
0,
0.9029690027236938
],
[
0,
0,
0.09703099727630615
],
[
0.16221900284290314,
0.8377810120582581,
0.5
],
[
0.16221900284290314,
0.3244380056858063,
0.5
],
[
0.6755620241165161,
0.8377810120582581,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6263999938964844
],
[
0.6666666865348816,
0.3333333432674408,
0.3736000061035156
],
[
0,
0,
0.6929270029067993
],
[
0,
0,
0.3070729970932007
]
] |
{
"a": 4.162472248077393,
"b": 4.162472248077393,
"c": 10.978730201721191,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Be8Ru
|
hard_negative
| false
| null | 0
| 0.092961
| -0.112924
| true
|
[
"metallic"
] | null |
mp-1227388
|
[
"Pd",
"Bi"
] |
[
83,
83,
83,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7254989743232727
],
[
0.3333333432674408,
0.6666666865348816,
0.2745009958744049
],
[
0.6666666865348816,
0.3333333432674408,
0.6178579926490784
],
[
0.6666666865348816,
0.3333333432674408,
0.1292179971933365
],
[
0.6666666865348816,
0.3333333432674408,
0.8707820177078247
],
[
0.6666666865348816,
0.3333333432674408,
0.38214200735092163
],
[
0,
0,
0.5
]
] |
{
"a": 4.2598724365234375,
"b": 4.2598724365234375,
"c": 11.18807315826416,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Bi3Pd5
|
hard_negative
| false
| null | 0
| 0.100788
| -0.170395
| true
|
[
"metallic"
] | null |
mp-1228287
|
[
"Cd",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 38
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6681768298149109,
0.8340884447097778,
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{
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| 187
|
Ba7Cd31
|
hard_negative
| false
| null | 0
| 0
| -0.206004
| true
|
[
"metallic"
] | null |
mp-1228441
|
[
"Ba",
"Hg"
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[
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80,
80,
80,
80,
80,
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80,
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80
] | 38
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{
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}
| 187
|
Ba7Hg31
|
hard_negative
| false
| null | 0.017
| 0.015649
| -0.319534
| false
| null | null |
mp-1228623
|
[
"B",
"C"
] |
[
5,
6
] | 2
| 2
|
[
[
0,
0,
0
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[
0.3333333432674408,
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0
]
] |
{
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}
| 187
|
BC
|
hard_negative
| false
| null | 0
| 0.660082
| 0.578475
| true
|
[
"metallic"
] | null |
mp-1228730
|
[
"B",
"Mo"
] |
[
5,
5,
5,
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5,
5,
5,
5,
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5,
5,
5,
5,
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5,
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5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42,
42
] | 31
| 2
|
[
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[
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[
0,
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[
0,
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] |
{
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}
| 187
|
B24Mo7
|
hard_negative
| false
| null | 0
| 0.152067
| -0.151851
| true
|
[
"metallic"
] | null |
mp-1228901
|
[
"Al",
"Ag"
] |
[
13,
47
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
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"c": 4.4276041984558105,
"alpha": 90,
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"gamma": 120
}
| 187
|
AlAg
|
hard_negative
| false
| null | 0
| 0.01833
| -0.029986
| true
|
[
"metallic"
] | null |
mp-1229105
|
[
"Ag",
"Sb"
] |
[
47,
47,
47,
51
] | 4
| 2
|
[
[
0,
0,
0.5
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[
0.3333333432674408,
0.6666666865348816,
0.26447799801826477
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[
0.3333333432674408,
0.6666666865348816,
0.7355219721794128
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[
0,
0,
0
]
] |
{
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"c": 9.615560531616211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ag3Sb
|
hard_negative
| false
| null | 0
| 0.087365
| 0.087365
| true
|
[
"metallic"
] | null |
mp-1229107
|
[
"Ag",
"Sn"
] |
[
47,
47,
47,
50
] | 4
| 2
|
[
[
0,
0,
0.5
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[
0.6666666865348816,
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0.2612220048904419
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[
0.6666666865348816,
0.3333333432674408,
0.7387779951095581
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[
0,
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0
]
] |
{
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"c": 9.678593635559082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ag3Sn
|
hard_negative
| false
| null | 0
| 0.100666
| 0.100666
| true
|
[
"metallic"
] | null |
mp-1229108
|
[
"Ge",
"Ag"
] |
[
47,
47,
47,
32
] | 4
| 2
|
[
[
0,
0,
0
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[
0.3333333432674408,
0.6666666865348816,
0.7488240003585815
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[
0.3333333432674408,
0.6666666865348816,
0.25117599964141846
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[
0,
0,
0.5
]
] |
{
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"c": 9.487541198730469,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ag3Ge
|
hard_negative
| false
| null | 0
| 0.083776
| 0.083776
| true
|
[
"metallic"
] | null |
mp-1229111
|
[
"Ag",
"Bi"
] |
[
47,
47,
47,
83
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
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[
0.3333333432674408,
0.6666666865348816,
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0.6666666865348816,
0.7277299761772156
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[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
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"c": 9.633532524108887,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ag3Bi
|
hard_negative
| false
| null | 0
| 0.146643
| 0.146643
| true
|
[
"metallic"
] | null |
mp-1229123
|
[
"Ag",
"Pb"
] |
[
47,
47,
47,
82
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
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[
0,
0,
0.2678459882736206
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[
0,
0,
0.7321540117263794
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[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.246735095977783,
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"c": 9.48983097076416,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ag3Pb
|
hard_negative
| false
| null | 0
| 0.142148
| 0.142148
| true
|
[
"metallic"
] | null |
mp-1238773
|
[
"O",
"Mn"
] |
[
25,
8
] | 2
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0
]
] |
{
"a": 3.471526861190796,
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"c": 4.807558536529541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MnO
|
hard_negative
| false
| null | 0
| 0.415679
| -1.61689
| true
|
[
"oxide",
"metallic"
] | null |
mp-1250261
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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8,
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8,
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8,
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8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54
| 2
|
[
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[
0.46385684609413147,
0.23192842304706573,
0.267506867647171
],
[
0.7680715918540955,
0.23192842304706573,
0.267506867647171
],
[
0.5405481457710266,
0.459451824426651,
0.7540883421897888
],
[
0.5405481457710266,
0.0810963362455368,
0.7540883421897888
],
[
0.918903648853302,
0.459451824426651,
0.7540883421897888
],
[
0.5405481457710266,
0.459451824426651,
0.24591168761253357
],
[
0.5405481457710266,
0.0810963362455368,
0.24591168761253357
],
[
0.918903648853302,
0.459451824426651,
0.24591168761253357
],
[
0.6918681859970093,
0.6818873286247253,
0.8257858753204346
],
[
0.31811267137527466,
0.009980836883187294,
0.8257858753204346
],
[
0.9900191426277161,
0.3081318140029907,
0.8257858753204346
],
[
0.6918681859970093,
0.6818873286247253,
0.17421413958072662
],
[
0.31811267137527466,
0.009980836883187294,
0.17421413958072662
],
[
0.9900191426277161,
0.3081318140029907,
0.17421413958072662
],
[
0.31811267137527466,
0.3081318140029907,
0.8257858753204346
],
[
0.9900191426277161,
0.6818873286247253,
0.8257858753204346
],
[
0.6918681859970093,
0.009980836883187294,
0.8257858753204346
],
[
0.31811267137527466,
0.3081318140029907,
0.17421413958072662
],
[
0.9900191426277161,
0.6818873286247253,
0.17421413958072662
],
[
0.6918681859970093,
0.009980836883187294,
0.17421413958072662
],
[
0.6664562821388245,
0.6082338690757751,
0.5
],
[
0.39176613092422485,
0.05822243541479111,
0.5
],
[
0.9417775869369507,
0.33354371786117554,
0.5
],
[
0.39176613092422485,
0.33354371786117554,
0.5
],
[
0.9417775869369507,
0.6082338690757751,
0.5
],
[
0.6664562821388245,
0.05822243541479111,
0.5
],
[
0.8942623138427734,
0.7885246872901917,
0
],
[
0.21147532761096954,
0.10573766380548477,
0
],
[
0.8942623138427734,
0.10573766380548477,
0
],
[
0.7520535588264465,
0.8760267496109009,
0
],
[
0.12397322803735733,
0.8760267496109009,
0
],
[
0.12397322803735733,
0.24794645607471466,
0
]
] |
{
"a": 13.034272193908691,
"b": 13.034272193908691,
"c": 7.596829414367676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SiO2
|
general_inorganic
| false
| null | 5.7371
| 0.021405
| -3.251427
| false
|
[
"oxide",
"silicate"
] | null |
mp-13036
|
[
"N",
"Mo"
] |
[
42,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.8858437538146973,
"b": 2.8858437538146973,
"c": 2.8560800552368164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoN
|
hard_negative
| false
| null | 0
| 0.089435
| -0.456786
| true
|
[
"metallic"
] | null |
mp-1382591
|
[
"V",
"Pa"
] |
[
91,
23
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.061213970184326,
"b": 3.061213970184326,
"c": 4.699088096618652,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PaV
|
hard_negative
| false
| null | 0
| 0.412406
| 0.412406
| true
|
[
"metallic"
] | null |
mp-1459
|
[
"N",
"Ta"
] |
[
73,
7
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.9399421215057373,
"b": 2.9399421215057373,
"c": 2.8901751041412354,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TaN
|
hard_negative
| false
| null | 0
| 0.020642
| -1.338064
| true
|
[
"metallic"
] | null |
mp-1539
|
[
"Zr",
"Te"
] |
[
40,
52
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.807750940322876,
"b": 3.807750940322876,
"c": 3.866831064224243,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ZrTe
|
hard_negative
| false
| null | 0
| 0
| -1.042867
| true
|
[
"metallic"
] | null |
mp-1572
|
[
"Ga",
"Se"
] |
[
31,
31,
31,
31,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0.07392212748527527
],
[
0,
0,
0.9260778427124023
],
[
0.6666666865348816,
0.3333333432674408,
0.4261259436607361
],
[
0.6666666865348816,
0.3333333432674408,
0.5738740563392639
],
[
0.6666666865348816,
0.3333333432674408,
0.8561745882034302
],
[
0.6666666865348816,
0.3333333432674408,
0.14382539689540863
],
[
0.3333333432674408,
0.6666666865348816,
0.6438145637512207
],
[
0.3333333432674408,
0.6666666865348816,
0.3561854064464569
]
] |
{
"a": 3.7734367847442627,
"b": 3.7734367847442627,
"c": 16.52079200744629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
GaSe
|
general_inorganic
| false
| null | 1.2406
| 0.000281
| -0.689737
| false
| null | null |
mp-1874
|
[
"S",
"Nb"
] |
[
41,
16,
16
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.6054215431213379
],
[
0,
0,
0.3945784568786621
]
] |
{
"a": 3.3717234134674072,
"b": 3.3717234134674072,
"c": 14.814491271972656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NbS2
|
hard_negative
| false
| null | 0
| 0.018739
| -1.329801
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1894
|
[
"C",
"W"
] |
[
74,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.9165945053100586,
"b": 2.9165945053100586,
"c": 2.8394358158111572,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
WC
|
hard_negative
| false
| null | 0
| 0
| -0.153541
| true
|
[
"metallic"
] | null |
mp-219
|
[
"P",
"Mo"
] |
[
42,
15
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.234755039215088,
"b": 3.234755039215088,
"c": 3.182278871536255,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoP
|
hard_negative
| false
| null | 0
| 0
| -0.696002
| true
|
[
"metallic"
] | null |
mp-22210
|
[
"Co",
"As"
] |
[
27,
27,
33
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 3.9156007766723633,
"b": 3.9156007766723633,
"c": 2.760495901107788,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Co2As
|
hard_negative
| false
| null | 0
| 0.253308
| 0.108249
| true
|
[
"metallic"
] | null |
mp-2243
|
[
"S",
"Nb"
] |
[
41,
16
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.3185503482818604,
"b": 3.3185503482818604,
"c": 3.324295997619629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NbS
|
hard_negative
| false
| null | 0
| 0.082792
| -1.135424
| true
|
[
"sulfide",
"metallic"
] | null |
mp-2305
|
[
"C",
"Mo"
] |
[
42,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.9119913578033447,
"b": 2.9119913578033447,
"c": 2.820378065109253,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoC
|
hard_negative
| false
| null | 0
| 0
| -0.160418
| true
|
[
"metallic"
] | null |
mp-2352722
|
[
"O",
"Al"
] |
[
13,
13,
8,
8,
8
] | 5
| 2
|
[
[
0,
0,
0.14999233186244965
],
[
0,
0,
0.8500076532363892
],
[
0.3333333432674408,
0.6666666865348816,
0.2223169207572937
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7776830792427063
]
] |
{
"a": 2.8843250274658203,
"b": 2.8843250274658203,
"c": 9.33675479888916,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Al2O3
|
general_inorganic
| false
| null | 4.7728
| 0.197248
| -3.229303
| false
|
[
"oxide"
] | null |
mp-2634
|
[
"N",
"Nb"
] |
[
41,
7
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.972047805786133,
"b": 2.972047805786133,
"c": 2.899674892425537,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NbN
|
hard_negative
| false
| null | 0
| 0
| -1.246791
| true
|
[
"metallic"
] | null |
mp-2646987
|
[
"O",
"In"
] |
[
49,
49,
8,
8
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.590021014213562
],
[
0.6666666865348816,
0.3333333432674408,
0.409978985786438
],
[
0,
0,
0.6398670077323914
],
[
0,
0,
0.36013299226760864
]
] |
{
"a": 3.453613758087158,
"b": 3.453613758087158,
"c": 15.877099990844727,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
InO
|
general_inorganic
| false
| null | 0.4049
| 0.22633
| -1.435393
| false
|
[
"oxide"
] | null |
mp-2647020
|
[
"P",
"Mo"
] |
[
42,
15,
15
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.11845400184392929
],
[
0.3333333432674408,
0.6666666865348816,
0.8815460205078125
]
] |
{
"a": 2.9830541610717773,
"b": 2.9830541610717773,
"c": 15.3347749710083,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoP2
|
hard_negative
| false
| null | 0
| 0.568647
| 0.026527
| true
|
[
"metallic"
] | null |
mp-2744
|
[
"Li",
"Pd"
] |
[
3,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.776226043701172,
"b": 2.776226043701172,
"c": 4.106216907501221,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiPd
|
hard_negative
| true
| 1
| 0
| 0
| -0.416655
| true
|
[
"li",
"metallic"
] | null |
mp-2771569
|
[
"S",
"Cd"
] |
[
48,
16
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.26116943359375,
"b": 4.26116943359375,
"c": 5.804172992706299,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CdS
|
general_inorganic
| false
| null | 1.4908
| 0.251667
| -0.524941
| false
|
[
"sulfide"
] | null |
mp-279
|
[
"Li",
"Ir"
] |
[
3,
77
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.653082847595215,
"b": 2.653082847595215,
"c": 4.355147361755371,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiIr
|
hard_negative
| true
| 1
| 0
| 0
| -0.284093
| true
|
[
"li",
"metallic"
] | null |
mp-561735
|
[
"O",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
8,
8,
8
] | 24
| 2
|
[
[
0.4438897371292114,
0.2219448685646057,
0.5
],
[
0.4781506061553955,
0.5218493938446045,
0.7824563980102539
],
[
0.7780551314353943,
0.2219448685646057,
0.5
],
[
0.4781506061553955,
0.5218493938446045,
0.2175435870885849
],
[
0.8831712603569031,
0.7663425803184509,
0
],
[
0.11551839113235474,
0.23103678226470947,
0.5
],
[
0.4781506061553955,
0.956301212310791,
0.7824563980102539
],
[
0.5601711869239807,
0.780085563659668,
0
],
[
0.4781506061553955,
0.956301212310791,
0.2175435870885849
],
[
0.21991442143917084,
0.4398288428783417,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7979068160057068
],
[
0.7780551314353943,
0.5561102628707886,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.7689632177352905,
0.8844816088676453,
0.5
],
[
0.8831712603569031,
0.11682871729135513,
0
],
[
0.23365743458271027,
0.11682871729135513,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.20209316909313202
],
[
0.04369877278804779,
0.5218493938446045,
0.7824563980102539
],
[
0.11551839113235474,
0.8844816088676453,
0.5
],
[
0.21991442143917084,
0.780085563659668,
0
],
[
0.04369877278804779,
0.5218493938446045,
0.2175435870885849
],
[
0.41386502981185913,
0.5861349701881409,
0
],
[
0.17226991057395935,
0.5861349701881409,
0
],
[
0.41386502981185913,
0.8277300596237183,
0
]
] |
{
"a": 16.683731079101562,
"b": 16.683731079101562,
"c": 9.321757316589355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Cs7O
|
hard_negative
| false
| null | 0
| 0.010468
| -0.448906
| true
|
[
"oxide",
"metallic"
] | null |
mp-567677
|
[
"Ge",
"I"
] |
[
32,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.22407199442386627
],
[
0.3333333432674408,
0.6666666865348816,
0.7759280204772949
]
] |
{
"a": 4.161369800567627,
"b": 4.161369800567627,
"c": 8.56421184539795,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
GeI2
|
general_inorganic
| false
| null | 1.965
| 0.11956
| -0.475433
| false
|
[
"halide"
] | null |
mp-571133
|
[
"Se",
"Nb"
] |
[
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.248758003115654
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.7512419819831848
],
[
0.3333333432674408,
0.6666666865348816,
0.937665581703186
],
[
0.6666666865348816,
0.3333333432674408,
0.6888089776039124
],
[
0.6666666865348816,
0.3333333432674408,
0.31119102239608765
],
[
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{
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| 187
|
NbSe2
|
hard_negative
| false
| null | 0
| 0.001051
| -0.982393
| true
|
[
"metallic"
] | null |
mp-571589
|
[
"C",
"Mo"
] |
[
42,
42,
6
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| 2
|
[
[
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0.2535020112991333
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[
0,
0,
0
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{
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"alpha": 90,
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"gamma": 120
}
| 187
|
Mo2C
|
hard_negative
| false
| null | 0
| 0.658002
| 0.518953
| true
|
[
"metallic"
] | null |
mp-600561
|
[
"Li",
"Rh"
] |
[
3,
45
] | 2
| 2
|
[
[
0,
0,
0.5
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[
0.6666666865348816,
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0
]
] |
{
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"gamma": 120
}
| 187
|
LiRh
|
hard_negative
| true
| 1
| 0
| 0
| -0.186006
| true
|
[
"li",
"metallic"
] | null |
mp-604884
|
[
"B",
"N"
] |
[
5,
5,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
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[
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| 187
|
BN
|
general_inorganic
| false
| null | 4.3683
| 0
| -1.412979
| false
| null | null |
mp-7142
|
[
"C",
"Os"
] |
[
76,
6
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| 2
|
[
[
0,
0,
0
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[
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{
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| 187
|
OsC
|
hard_negative
| false
| null | 0
| 0.916085
| 0.916085
| true
|
[
"metallic"
] | null |
mp-755264
|
[
"O",
"Ti"
] |
[
22,
8
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| 2
|
[
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0
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{
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}
| 187
|
TiO
|
hard_negative
| false
| null | 0
| 0.080866
| -2.82709
| true
|
[
"oxide",
"metallic"
] | null |
mp-7760
|
[
"Al",
"Sn"
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[
13,
50
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| 2
|
[
[
0,
0,
0
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[
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{
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}
| 187
|
AlSn
|
hard_negative
| false
| null | 0
| 0.20709
| 0.20709
| true
|
[
"metallic"
] | null |
mp-865430
|
[
"Y",
"Te"
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[
39,
52
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| 2
|
[
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0
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| 187
|
YTe
|
hard_negative
| false
| null | 0
| 0
| -1.510586
| true
|
[
"metallic"
] | null |
mp-866755
|
[
"Li",
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0.13332805037498474,
0.4666903614997864,
0.3334812819957733
],
[
0.33336231112480164,
0.4666903614997864,
0.3334812819957733
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[
0.13332805037498474,
0.6666377186775208,
0.3334812819957733
],
[
0.5333096385002136,
0.6666377186775208,
0.3334812819957733
],
[
0.33336231112480164,
0.8666719198226929,
0.3334812819957733
],
[
0.5333096385002136,
0.8666719198226929,
0.3334812819957733
],
[
0.3333333432674408,
0.6666666865348816,
0.333456426858902
],
[
0.7332249879837036,
0.4664499759674072,
0.3342386484146118
],
[
0.5335500240325928,
0.2667750120162964,
0.3342386484146118
],
[
0.7332249879837036,
0.2667750120162964,
0.3342386484146118
]
] |
{
"a": 15.862096786499023,
"b": 15.862096786499023,
"c": 15.407930374145508,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiMg149
|
general_inorganic
| true
| 1
| 0.5707
| 0.008162
| 0.007047
| false
|
[
"li"
] | null |
mp-867290
|
[
"Te",
"Tb"
] |
[
65,
52
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 4.110125541687012,
"b": 4.110125541687012,
"c": 4.067415714263916,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TbTe
|
hard_negative
| false
| null | 0
| 0
| -1.549852
| true
|
[
"metallic"
] | null |
mp-867841
|
[
"Ga",
"Tc"
] |
[
31,
43
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.858870506286621,
"b": 2.858870506286621,
"c": 4.076293468475342,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
GaTc
|
hard_negative
| false
| null | 0
| 0
| -0.09147
| true
|
[
"metallic"
] | null |
mp-971875
|
[
"Ga",
"U"
] |
[
92,
31
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.9112374782562256,
"b": 2.9112374782562256,
"c": 5.316099643707275,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
UGa
|
hard_negative
| false
| null | 0
| 0.085706
| -0.172426
| true
|
[
"metallic"
] | null |
mp-971933
|
[
"Y",
"Zr"
] |
[
39,
40
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.4235832691192627,
"b": 3.4235832691192627,
"c": 5.402586936950684,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
YZr
|
hard_negative
| false
| null | 0
| 0.112601
| 0.112601
| true
|
[
"metallic"
] | null |
mp-972495
|
[
"Sn",
"U"
] |
[
92,
50
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.1110453605651855,
"b": 3.1110453605651855,
"c": 5.48086404800415,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
USn
|
hard_negative
| false
| null | 0
| 0.133042
| 0.042649
| true
|
[
"metallic"
] | null |
mp-972664
|
[
"Sm",
"Th"
] |
[
62,
90
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.573650360107422,
"b": 3.573650360107422,
"c": 5.973690032958984,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SmTh
|
hard_negative
| false
| null | 0
| 0.069257
| 0.069257
| true
|
[
"metallic"
] | null |
mp-972692
|
[
"Sn",
"Pb"
] |
[
50,
82
] | 2
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.4540748596191406,
"b": 3.4540748596191406,
"c": 5.639803886413574,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SnPb
|
hard_negative
| false
| null | 0
| 0.143132
| 0.143132
| true
|
[
"metallic"
] | null |
mp-972742
|
[
"Br",
"Sm"
] |
[
62,
35
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.681044340133667,
"b": 3.681044340133667,
"c": 4.581809997558594,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SmBr
|
hard_negative
| false
| null | 0
| 0.120929
| -1.409733
| true
|
[
"halide",
"metallic"
] | null |
mp-972845
|
[
"Si",
"Mo"
] |
[
14,
42
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.1335880756378174,
"b": 3.1335880756378174,
"c": 3.523340940475464,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SiMo
|
hard_negative
| false
| null | 0
| 0.163163
| -0.264591
| true
|
[
"metallic"
] | null |
mp-973229
|
[
"Sc",
"Nb"
] |
[
21,
41
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.0656442642211914,
"b": 3.0656442642211914,
"c": 5.0721940994262695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ScNb
|
hard_negative
| false
| null | 0
| 0.186421
| 0.186421
| true
|
[
"metallic"
] | null |
mp-973245
|
[
"K",
"Lu"
] |
[
19,
71
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.5920679569244385,
"b": 3.5920679569244385,
"c": 7.103588104248047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
KLu
|
hard_negative
| false
| null | 0
| 0.569501
| 0.569501
| true
|
[
"metallic"
] | null |
mp-973372
|
[
"Mg",
"In"
] |
[
12,
49,
49,
49,
49,
49
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.6553778052330017
],
[
0.6666666865348816,
0.3333333432674408,
0.8228151202201843
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.17718489468097687
],
[
0,
0,
0.3446222245693207
]
] |
{
"a": 3.2989373207092285,
"b": 3.2989373207092285,
"c": 16.17464256286621,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgIn5
|
hard_negative
| false
| null | 0
| 0.036166
| 0.010829
| true
|
[
"metallic"
] | null |
mp-973534
|
[
"Fe",
"Re"
] |
[
26,
75
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.688713550567627,
"b": 2.688713550567627,
"c": 4.139928817749023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
FeRe
|
hard_negative
| false
| null | 0
| 0.104908
| 0.097307
| true
|
[
"metallic"
] | null |
mp-973740
|
[
"Mg",
"As"
] |
[
12,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.123500347137451,
"b": 4.123500347137451,
"c": 2.962646961212158,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgAs
|
hard_negative
| false
| null | 0
| 0.14997
| -0.51692
| true
|
[
"metallic"
] | null |
mp-973796
|
[
"Pm",
"Ho"
] |
[
61,
67
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.652503252029419,
"b": 3.652503252029419,
"c": 5.867737293243408,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PmHo
|
hard_negative
| false
| null | 0
| 0.018552
| 0.018552
| true
|
[
"metallic"
] | null |
mp-973948
|
[
"Li",
"Hf"
] |
[
3,
72
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.9596052169799805,
"b": 2.9596052169799805,
"c": 5.462613105773926,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiHf
|
hard_negative
| true
| 1
| 0
| 0.321904
| 0.321904
| true
|
[
"li",
"metallic"
] | null |
mp-974062
|
[
"K",
"Tm"
] |
[
19,
69
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.5966265201568604,
"b": 3.5966265201568604,
"c": 7.164538860321045,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
KTm
|
hard_negative
| false
| null | 0
| 0.550622
| 0.550622
| true
|
[
"metallic"
] | null |
mp-974421
|
[
"Ru",
"Ir"
] |
[
77,
44
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.7249109745025635,
"b": 2.7249109745025635,
"c": 4.330697536468506,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
IrRu
|
hard_negative
| false
| null | 0
| 0.017395
| -0.037188
| true
|
[
"metallic"
] | null |
mp-974435
|
[
"N",
"Re"
] |
[
75,
75,
75,
7
] | 4
| 2
|
[
[
0,
0,
0.6988802552223206
],
[
0,
0,
0.30111974477767944
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.822280168533325,
"b": 2.822280168533325,
"c": 7.148107528686523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Re3N
|
hard_negative
| false
| null | 0
| 0
| -0.088973
| true
|
[
"metallic"
] | null |
mp-975591
|
[
"Nd",
"Hf"
] |
[
60,
72
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.3826780319213867,
"b": 3.3826780319213867,
"c": 5.592322826385498,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NdHf
|
hard_negative
| false
| null | 0
| 0.287282
| 0.287282
| true
|
[
"metallic"
] | null |
mp-976031
|
[
"Na",
"Ac"
] |
[
11,
89
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.8835997581481934,
"b": 3.8835997581481934,
"c": 6.517857074737549,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NaAc
|
hard_negative
| false
| null | 0
| 0.176054
| 0.176054
| true
|
[
"metallic"
] | null |
mp-976292
|
[
"Na",
"Cu"
] |
[
11,
29
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.836594581604004,
"b": 2.836594581604004,
"c": 4.960375785827637,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NaCu
|
hard_negative
| false
| null | 0
| 0.389967
| 0.389967
| true
|
[
"metallic"
] | null |
mp-976828
|
[
"Mg",
"Pb"
] |
[
12,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.7304444313049316
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.26955553889274597
]
] |
{
"a": 3.5787811279296875,
"b": 3.5787811279296875,
"c": 10.41310977935791,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgPb3
|
hard_negative
| false
| null | 0
| 0.012109
| -0.001531
| true
|
[
"metallic"
] | null |
mp-977206
|
[
"Na",
"Tm"
] |
[
11,
69
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.4327216148376465,
"b": 3.4327216148376465,
"c": 6.219597816467285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NaTm
|
hard_negative
| false
| null | 0
| 0.299006
| 0.299006
| true
|
[
"metallic"
] | null |
mp-978009
|
[
"Os",
"Hg"
] |
[
80,
76
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.8926877975463867,
"b": 2.8926877975463867,
"c": 4.7796831130981445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
HgOs
|
hard_negative
| false
| null | 0
| 0.991484
| 0.991484
| true
|
[
"metallic"
] | null |
mp-978251
|
[
"Mg",
"Cs"
] |
[
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12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 150
| 2
|
[
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0,
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[
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[
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| 187
|
CsMg149
|
hard_negative
| false
| null | 0
| 0.022719
| 0.022719
| true
|
[
"metallic"
] | null |
mp-978679
|
[
"I",
"Sm"
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[
62,
53
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| 2
|
[
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0
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[
0.3333333432674408,
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{
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}
| 187
|
SmI
|
hard_negative
| false
| null | 0
| 0.042959
| -1.076776
| true
|
[
"halide",
"metallic"
] | null |
mp-978918
|
[
"Zr",
"Tb"
] |
[
65,
40
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| 2
|
[
[
0,
0,
0.5
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[
0.6666666865348816,
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] |
{
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| 187
|
TbZr
|
hard_negative
| false
| null | 0
| 0.119045
| 0.119045
| true
|
[
"metallic"
] | null |
mp-979011
|
[
"Zr",
"Tm"
] |
[
69,
40
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| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
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0,
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] |
{
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| 187
|
TmZr
|
hard_negative
| false
| null | 0
| 0.060829
| 0.060829
| true
|
[
"metallic"
] | null |
mp-979081
|
[
"Mg",
"Tm"
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[
69,
12,
12,
12,
12,
12
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|
[
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}
| 187
|
TmMg5
|
hard_negative
| false
| null | 0
| 0.059851
| 0.027782
| true
|
[
"metallic"
] | null |
mp-981458
|
[
"Yb",
"Ta"
] |
[
70,
73
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| 2
|
[
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0,
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{
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}
| 187
|
YbTa
|
hard_negative
| false
| null | 0
| 0.374589
| 0.374589
| true
|
[
"metallic"
] | null |
mp-982596
|
[
"Sc",
"Tb"
] |
[
65,
21
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| 2
|
[
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0,
0,
0
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[
0.3333333432674408,
0.6666666865348816,
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] |
{
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}
| 187
|
TbSc
|
hard_negative
| false
| null | 0
| 0.069014
| 0.069014
| true
|
[
"metallic"
] | null |
mp-982779
|
[
"Nb",
"Te"
] |
[
41,
52
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| 2
|
[
[
0,
0,
0.5
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[
0.6666666865348816,
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{
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| 187
|
NbTe
|
hard_negative
| false
| null | 0
| 0.269997
| -0.34644
| true
|
[
"metallic"
] | null |
mp-983459
|
[
"Zr",
"Hf"
] |
[
72,
40
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| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
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] |
{
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}
| 187
|
HfZr
|
hard_negative
| false
| null | 0
| 0.0036
| 0.0036
| true
|
[
"metallic"
] | null |
mp-984695
|
[
"Y",
"Pm"
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[
61,
39
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| 2
|
[
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0.3333333432674408,
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{
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| 187
|
PmY
|
hard_negative
| false
| null | 0
| 0.022427
| 0.022427
| true
|
[
"metallic"
] | null |
mp-984762
|
[
"Y",
"Cs"
] |
[
55,
39
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| 2
|
[
[
0,
0,
0.5
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[
0.6666666865348816,
0.3333333432674408,
0
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] |
{
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}
| 187
|
CsY
|
hard_negative
| false
| null | 0
| 0.716882
| 0.716882
| true
|
[
"metallic"
] | null |
mp-984827
|
[
"Ba",
"Nd"
] |
[
56,
60
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| 2
|
[
[
0,
0,
0.5
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[
0.6666666865348816,
0.3333333432674408,
0
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] |
{
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}
| 187
|
BaNd
|
hard_negative
| false
| null | 0
| 0.231291
| 0.231291
| true
|
[
"metallic"
] | null |
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