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-1311
|
[
"S",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22
| 2
|
[
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0.6236600279808044
],
[
0.667946994304657,
0.6606969833374023,
0.8763399720191956
]
] |
{
"a": 5.944851398468018,
"b": 5.944851398468018,
"c": 11.460755348205566,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
Cr5S6
|
hard_negative
| false
| null | 0
| 0.034498
| -0.868572
| true
|
[
"sulfide",
"metallic"
] | null |
mp-13685
|
[
"S",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20
| 2
|
[
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0
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0.8834949731826782
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[
0.3462139964103699,
0.021650999784469604,
0.8834949731826782
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0.978348970413208,
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0.8834949731826782
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0.3462139964103699,
0.32456299662590027,
0.6165050268173218
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0.6165050268173218
],
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0.32456299662590027,
0.3462139964103699,
0.11650499701499939
],
[
0.6537860035896301,
0.978348970413208,
0.11650499701499939
],
[
0.32456299662590027,
0.978348970413208,
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[
0.021650999784469604,
0.3462139964103699,
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],
[
0.6537860035896301,
0.6754369735717773,
0.3834950029850006
],
[
0.021650999784469604,
0.6754369735717773,
0.11650499701499939
]
] |
{
"a": 6.025879859924316,
"b": 6.025879859924316,
"c": 11.265033721923828,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
Cr2S3
|
hard_negative
| false
| null | 0
| 0.000581
| -0.992796
| true
|
[
"sulfide",
"metallic"
] | null |
mp-2591
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8
] | 16
| 2
|
[
[
0.6720036268234253,
0.0058607067912817,
0.38296908140182495
],
[
0.33385705947875977,
0.3279963433742523,
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0.6661429405212402,
0.9941393136978149,
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0.0058607067912817,
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0.6661429405212402,
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0.3279963433742523,
0.11703091114759445
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0.25
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[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 5.137338161468506,
"b": 5.137338161468506,
"c": 9.482892036437988,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
Ti3O
|
hard_negative
| false
| null | 0
| 0
| -1.569914
| true
|
[
"oxide",
"metallic"
] | null |
mp-2750
|
[
"Cr",
"Te"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20
| 2
|
[
[
0.3333333432674408,
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[
0,
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0
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[
0.3287906348705292,
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0.3789125084877014
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0.00781633984297514,
0.3366069495677948,
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[
0.6633930206298828,
0.6712093949317932,
0.3789125084877014
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0.00781633984297514,
0.6712093949317932,
0.12108749151229858
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[
0.6633930206298828,
0.9921836853027344,
0.12108749151229858
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[
0.3287906348705292,
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0.12108749151229858
],
[
0.6712093949317932,
0.00781633984297514,
0.6210874915122986
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0.9921836853027344,
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0.3366069495677948,
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0.6210874915122986
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[
0.9921836853027344,
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[
0.3366069495677948,
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0.8789125084877014
],
[
0.6712093949317932,
0.6633930206298828,
0.8789125084877014
]
] |
{
"a": 6.895926475524902,
"b": 6.895926475524902,
"c": 12.502147674560547,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
Cr2Te3
|
hard_negative
| false
| null | 0
| 0
| -0.465501
| true
|
[
"metallic"
] | null |
mp-554098
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8
] | 14
| 2
|
[
[
0.6681923270225525,
0.6637988090515137,
0.3811834752559662
],
[
0.3318076729774475,
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0.8811834454536438
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0.6637988090515137,
0.9956064820289612,
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0.6681923270225525,
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0.25
],
[
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]
] |
{
"a": 5.105300426483154,
"b": 5.105300426483154,
"c": 9.45492172241211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
Ti6O
|
hard_negative
| false
| null | 0
| 0
| -0.916695
| true
|
[
"oxide",
"metallic"
] | null |
mp-556044
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
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0.3721660077571869,
0.8599460124969482,
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[
0.6278340220451355,
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[
0,
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[
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] |
{
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"c": 5.136850833892822,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
SiO2
|
hard_negative
| false
| null | 0
| 1.457366
| -1.815465
| true
|
[
"oxide",
"silicate",
"metallic"
] | null |
mp-567330
|
[
"Cl",
"Ti"
] |
[
22,
22,
22,
22,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
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[
0.019526999443769455,
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] |
{
"a": 6.112565517425537,
"b": 6.112565517425537,
"c": 12.553532600402832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
TiCl3
|
hard_negative
| false
| null | 0
| 0.02803
| -1.779152
| true
|
[
"halide",
"metallic"
] | null |
mp-684640
|
[
"Cl",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
17,
17,
17,
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32
| 2
|
[
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{
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}
| 163
|
MoCl3
|
general_inorganic
| false
| null | 1.2031
| 0.040724
| -0.993483
| false
|
[
"halide"
] | null |
mp-760992
|
[
"O",
"V"
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[
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8,
8,
8,
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[
0.9220020174980164,
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] |
{
"a": 10.768128395080566,
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"gamma": 120
}
| 163
|
V3O7
|
general_inorganic
| false
| null | 0.312
| 0.130992
| -2.228064
| false
|
[
"oxide"
] | null |
mp-776655
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
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0.3512636423110962,
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0.3512636423110962,
0.32560455799102783,
0.6165366768836975
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[
0.32560455799102783,
0.9743409156799316,
0.3834633529186249
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[
0.3512636423110962,
0.02565906010568142,
0.8834633231163025
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[
0.6487363576889038,
0.6743954420089722,
0.3834633529186249
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[
0.6743954420089722,
0.6487363576889038,
0.8834633231163025
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[
0.6487363576889038,
0.9743409156799316,
0.11653666198253632
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[
0.6743954420089722,
0.02565906010568142,
0.6165366768836975
]
] |
{
"a": 5.150993824005127,
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"c": 9.476883888244629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
Ti2O3
|
hard_negative
| false
| null | 0
| 0.084615
| -3.218824
| true
|
[
"oxide",
"metallic"
] | null |
mp-1001117
|
[
"N",
"Mn"
] |
[
25,
25,
25,
7,
7
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.33455100655555725
],
[
0.3333333432674408,
0.6666666865348816,
0.6654490232467651
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[
0,
0,
0
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[
0.6666666865348816,
0.3333333432674408,
0.7576850056648254
],
[
0.3333333432674408,
0.6666666865348816,
0.24231499433517456
]
] |
{
"a": 3.053753614425659,
"b": 3.053753614425659,
"c": 5.881946086883545,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mn3N2
|
hard_negative
| false
| null | 0
| 0.195622
| -0.196313
| true
|
[
"metallic"
] | null |
mp-1008600
|
[
"N",
"Zr"
] |
[
40,
7,
7
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7768650054931641
],
[
0.3333333432674408,
0.6666666865348816,
0.22313499450683594
]
] |
{
"a": 3.398771286010742,
"b": 3.398771286010742,
"c": 4.3706889152526855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZrN2
|
hard_negative
| false
| null | 0
| 1.190883
| -0.24986
| true
|
[
"metallic"
] | null |
mp-1008625
|
[
"C",
"W"
] |
[
74,
74,
6
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.746330976486206
],
[
0.6666666865348816,
0.3333333432674408,
0.25366899371147156
],
[
0,
0,
0
]
] |
{
"a": 3.0700457096099854,
"b": 3.0700457096099854,
"c": 4.6784281730651855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
W2C
|
hard_negative
| false
| null | 0
| 0.136897
| 0.034537
| true
|
[
"metallic"
] | null |
mp-1008626
|
[
"V",
"Te"
] |
[
23,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7542250156402588
],
[
0.3333333432674408,
0.6666666865348816,
0.2457749992609024
]
] |
{
"a": 3.6558382511138916,
"b": 3.6558382511138916,
"c": 6.953750133514404,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
VTe2
|
hard_negative
| false
| null | 0
| 0.018488
| -0.5893
| true
|
[
"metallic"
] | null |
mp-1008632
|
[
"C",
"V"
] |
[
23,
23,
6
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7448315024375916
],
[
0.3333333432674408,
0.6666666865348816,
0.25516846776008606
],
[
0,
0,
0
]
] |
{
"a": 2.882512331008911,
"b": 2.882512331008911,
"c": 4.5010762214660645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
V2C
|
hard_negative
| false
| null | 0
| 0.001839
| -0.537394
| true
|
[
"metallic"
] | null |
mp-1008673
|
[
"Cd",
"Tm"
] |
[
69,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9527990221977234
],
[
0.3333333432674408,
0.6666666865348816,
0.0472010001540184
]
] |
{
"a": 5.406164646148682,
"b": 5.406164646148682,
"c": 3.2011640071868896,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TmCd2
|
hard_negative
| false
| null | 0
| 0.418273
| 0.162209
| true
|
[
"metallic"
] | null |
mp-1008754
|
[
"Tb",
"Hg"
] |
[
65,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.955839991569519
],
[
0.3333333432674408,
0.6666666865348816,
0.04416000097990036
]
] |
{
"a": 5.376368999481201,
"b": 5.376368999481201,
"c": 3.3968560695648193,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TbHg2
|
hard_negative
| false
| null | 0
| 0.336452
| -0.163222
| true
|
[
"metallic"
] | null |
mp-1008777
|
[
"Sm",
"Hg"
] |
[
62,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.9451040029525757
],
[
0.6666666865348816,
0.3333333432674408,
0.054896000772714615
]
] |
{
"a": 5.4430341720581055,
"b": 5.4430341720581055,
"c": 3.4188640117645264,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SmHg2
|
hard_negative
| false
| null | 0
| 0.32207
| -0.185821
| true
|
[
"metallic"
] | null |
mp-1008910
|
[
"Cd",
"Lu"
] |
[
71,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9533590078353882
],
[
0.3333333432674408,
0.6666666865348816,
0.04664099961519241
]
] |
{
"a": 5.382091522216797,
"b": 5.382091522216797,
"c": 3.2173359394073486,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
LuCd2
|
hard_negative
| false
| null | 0
| 0.404554
| 0.090735
| true
|
[
"metallic"
] | null |
mp-1009080
|
[
"Cd",
"Ho"
] |
[
67,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9512569904327393
],
[
0.3333333432674408,
0.6666666865348816,
0.04874299839138985
]
] |
{
"a": 5.429710388183594,
"b": 5.429710388183594,
"c": 3.244330883026123,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
HoCd2
|
hard_negative
| false
| null | 0
| 0.428352
| 0.155885
| true
|
[
"metallic"
] | null |
mp-1009113
|
[
"Ho",
"Hg"
] |
[
67,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.9173830151557922
],
[
0.6666666865348816,
0.3333333432674408,
0.08261699974536896
]
] |
{
"a": 5.331727981567383,
"b": 5.331727981567383,
"c": 3.3842580318450928,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
HoHg2
|
hard_negative
| false
| null | 0
| 0.328023
| -0.145286
| true
|
[
"metallic"
] | null |
mp-1009581
|
[
"Cr",
"Se"
] |
[
24,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7528510093688965
],
[
0.3333333432674408,
0.6666666865348816,
0.24714899063110352
]
] |
{
"a": 3.5280659198760986,
"b": 3.5280659198760986,
"c": 5.773026943206787,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CrSe2
|
hard_negative
| false
| null | 0
| 0
| -0.768557
| true
|
[
"metallic"
] | null |
mp-1009641
|
[
"Co",
"Te"
] |
[
27,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7646204233169556
],
[
0.3333333432674408,
0.6666666865348816,
0.23537957668304443
]
] |
{
"a": 3.757361650466919,
"b": 3.757361650466919,
"c": 5.6277570724487305,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CoTe2
|
hard_negative
| false
| null | 0
| 0.019206
| -0.165674
| true
|
[
"metallic"
] | null |
mp-1009651
|
[
"Ca",
"Hg"
] |
[
20,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.946832001209259
],
[
0.3333333432674408,
0.6666666865348816,
0.05316799879074097
]
] |
{
"a": 5.405805587768555,
"b": 5.405805587768555,
"c": 3.5898690223693848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CaHg2
|
hard_negative
| false
| null | 0
| 0.280239
| -0.237484
| true
|
[
"metallic"
] | null |
mp-1009654
|
[
"Ca",
"Ge"
] |
[
20,
32,
32
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.603887677192688
],
[
0.3333333432674408,
0.6666666865348816,
0.396112322807312
]
] |
{
"a": 4.017154693603516,
"b": 4.017154693603516,
"c": 4.941871166229248,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CaGe2
|
hard_negative
| false
| null | 0
| 0.024728
| -0.530712
| true
|
[
"metallic"
] | null |
mp-1014160
|
[
"N",
"Zr"
] |
[
40,
40,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7452700138092041
],
[
0.3333333432674408,
0.6666666865348816,
0.2547299861907959
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.20902156829834,
"b": 3.20902156829834,
"c": 5.516919136047363,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZrN
|
hard_negative
| false
| null | 0
| 0.049153
| -1.926354
| true
|
[
"metallic"
] | null |
mp-1014454
|
[
"N",
"Cr"
] |
[
24,
24,
24,
7,
7
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.33821699023246765
],
[
0.3333333432674408,
0.6666666865348816,
0.66178297996521
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.744517982006073
],
[
0.3333333432674408,
0.6666666865348816,
0.2554819881916046
]
] |
{
"a": 3.143645763397217,
"b": 3.143645763397217,
"c": 5.7527241706848145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Cr3N2
|
hard_negative
| false
| null | 0
| 0.315366
| -0.283984
| true
|
[
"metallic"
] | null |
mp-1017550
|
[
"Be",
"N"
] |
[
4,
4,
4,
7,
7
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.64963299036026
],
[
0.3333333432674408,
0.6666666865348816,
0.35036700963974
],
[
0.3333333432674408,
0.6666666865348816,
0.7470579743385315
],
[
0.6666666865348816,
0.3333333432674408,
0.2529419958591461
]
] |
{
"a": 2.817777633666992,
"b": 2.817777633666992,
"c": 4.667022228240967,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Be3N2
|
general_inorganic
| false
| null | 4.27
| 0.208086
| -1.009267
| false
| null | null |
mp-1017564
|
[
"O",
"Eu"
] |
[
63,
63,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7575559020042419
],
[
0.3333333432674408,
0.6666666865348816,
0.24244408309459686
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.34889644384384155
],
[
0.3333333432674408,
0.6666666865348816,
0.6511035561561584
]
] |
{
"a": 3.788299798965454,
"b": 3.788299798965454,
"c": 5.820837020874023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Eu2O3
|
hard_negative
| false
| null | 0
| 0
| -3.445173
| true
|
[
"oxide",
"metallic"
] | null |
mp-1017565
|
[
"Se",
"In"
] |
[
49,
49,
34,
34,
34
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.18962930142879486
],
[
0.3333333432674408,
0.6666666865348816,
0.810370683670044
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6763452887535095
],
[
0.3333333432674408,
0.6666666865348816,
0.3236547112464905
]
] |
{
"a": 3.975538492202759,
"b": 3.975538492202759,
"c": 9.86413288116455,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
In2Se3
|
general_inorganic
| false
| null | 0.1045
| 0.038383
| -0.648305
| false
| null | null |
mp-1017579
|
[
"In",
"Au"
] |
[
49,
49,
79,
79,
79
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.32167020440101624
],
[
0.3333333432674408,
0.6666666865348816,
0.6783298254013062
],
[
0.6666666865348816,
0.3333333432674408,
0.8065447211265564
],
[
0.3333333432674408,
0.6666666865348816,
0.1934552639722824
],
[
0,
0,
0
]
] |
{
"a": 4.620205402374268,
"b": 4.620205402374268,
"c": 5.7461981773376465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
In2Au3
|
hard_negative
| false
| null | 0
| 0
| -0.22413
| true
|
[
"metallic"
] | null |
mp-1018107
|
[
"Zr",
"Te"
] |
[
40,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7468118667602539
],
[
0.3333333432674408,
0.6666666865348816,
0.2531881034374237
]
] |
{
"a": 4.011870384216309,
"b": 4.011870384216309,
"c": 6.977834224700928,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZrTe2
|
hard_negative
| false
| null | 0
| 0
| -1.068475
| true
|
[
"metallic"
] | null |
mp-1018125
|
[
"Ti",
"Re"
] |
[
22,
22,
75
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7037521600723267
],
[
0.3333333432674408,
0.6666666865348816,
0.2962478697299957
],
[
0,
0,
0
]
] |
{
"a": 4.372832775115967,
"b": 4.372832775115967,
"c": 2.8370516300201416,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ti2Re
|
hard_negative
| false
| null | 0
| 0
| -0.352249
| true
|
[
"metallic"
] | null |
mp-1018150
|
[
"Nb",
"Te"
] |
[
41,
52,
52
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7456322312355042
],
[
0.3333333432674408,
0.6666666865348816,
0.25436776876449585
]
] |
{
"a": 3.720463991165161,
"b": 3.720463991165161,
"c": 7.148266315460205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
NbTe2
|
hard_negative
| false
| null | 0
| 0.02868
| -0.713759
| true
|
[
"metallic"
] | null |
mp-1018655
|
[
"C",
"N"
] |
[
6,
6,
7,
7,
7,
7
] | 6
| 2
|
[
[
0,
0,
0.9261699914932251
],
[
0,
0,
0.0738300010561943
],
[
0.6666666865348816,
0.3333333432674408,
0.46685999631881714
],
[
0.3333333432674408,
0.6666666865348816,
0.5331400036811829
],
[
0.6666666865348816,
0.3333333432674408,
0.8782699704170227
],
[
0.3333333432674408,
0.6666666865348816,
0.12172999978065491
]
] |
{
"a": 2.36299991607666,
"b": 2.36299991607666,
"c": 10.685999870300293,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CN2
|
general_inorganic
| false
| null | 2.7166
| 0.596492
| 0.596492
| false
| null | null |
mp-10196
|
[
"N",
"Ta"
] |
[
73,
73,
7
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7452890276908875
],
[
0.3333333432674408,
0.6666666865348816,
0.25471100211143494
],
[
0,
0,
0
]
] |
{
"a": 3.112861394882202,
"b": 3.112861394882202,
"c": 4.8698410987854,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ta2N
|
hard_negative
| false
| null | 0
| 0.113252
| -0.914662
| true
|
[
"metallic"
] | null |
mp-10228
|
[
"Se",
"Nb"
] |
[
41,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7478393316268921
],
[
0.3333333432674408,
0.6666666865348816,
0.2521606683731079
]
] |
{
"a": 3.5182723999023438,
"b": 3.5182723999023438,
"c": 6.528630256652832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
NbSe2
|
hard_negative
| false
| null | 0
| 0.051671
| -0.931772
| true
|
[
"metallic"
] | null |
mp-1023938
|
[
"Mo",
"Te"
] |
[
52,
52,
52,
52,
42,
42
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0793711394071579
],
[
0.6666666865348816,
0.3333333432674408,
0.7763605117797852
],
[
0.6666666865348816,
0.3333333432674408,
0.9206288456916809
],
[
0.3333333432674408,
0.6666666865348816,
0.22363947331905365
],
[
0.3333333432674408,
0.6666666865348816,
0.8484585285186768
],
[
0.6666666865348816,
0.3333333432674408,
0.15154148638248444
]
] |
{
"a": 3.560391664505005,
"b": 3.560391664505005,
"c": 24.811262130737305,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Te2Mo
|
general_inorganic
| false
| null | 1.0497
| 0.011438
| -0.295934
| false
| null | null |
mp-1023939
|
[
"S",
"Mo"
] |
[
42,
42,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.1488397717475891
],
[
0.3333333432674408,
0.6666666865348816,
0.8511602282524109
],
[
0.3333333432674408,
0.6666666865348816,
0.22037461400032043
],
[
0.6666666865348816,
0.3333333432674408,
0.9227489829063416
],
[
0.3333333432674408,
0.6666666865348816,
0.07725100219249725
],
[
0.6666666865348816,
0.3333333432674408,
0.779625415802002
]
] |
{
"a": 3.1845414638519287,
"b": 3.1845414638519287,
"c": 21.670534133911133,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MoS2
|
general_inorganic
| false
| null | 1.5539
| 0.007236
| -0.958907
| false
|
[
"sulfide"
] | null |
mp-1023940
|
[
"Se",
"Mo"
] |
[
42,
42,
34,
34,
34,
34
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.14803655445575714
],
[
0.3333333432674408,
0.6666666865348816,
0.851963460445404
],
[
0.3333333432674408,
0.6666666865348816,
0.22023794054985046
],
[
0.6666666865348816,
0.3333333432674408,
0.9242391586303711
],
[
0.3333333432674408,
0.6666666865348816,
0.07576082646846771
],
[
0.6666666865348816,
0.3333333432674408,
0.7797620892524719
]
] |
{
"a": 3.3210630416870117,
"b": 3.3210630416870117,
"c": 22.89380645751953,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MoSe2
|
general_inorganic
| false
| null | 1.4248
| 0.007931
| -0.742006
| false
| null | null |
mp-1023942
|
[
"Te",
"W"
] |
[
52,
52,
52,
52,
74,
74
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.22287796437740326
],
[
0.6666666865348816,
0.3333333432674408,
0.7771220207214355
],
[
0.6666666865348816,
0.3333333432674408,
0.9221205115318298
],
[
0.3333333432674408,
0.6666666865348816,
0.07787950336933136
],
[
0.3333333432674408,
0.6666666865348816,
0.8495486974716187
],
[
0.6666666865348816,
0.3333333432674408,
0.15045128762722015
]
] |
{
"a": 3.5609915256500244,
"b": 3.5609915256500244,
"c": 24.72847557067871,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Te2W
|
general_inorganic
| false
| null | 1.0421
| 0.043783
| -0.072768
| false
| null | null |
mp-1024087
|
[
"S",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 191
| 2
|
[
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0.7501208782196045,
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[
0.7500333786010742,
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0.7503859400749207,
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0.750020444393158,
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{
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}
| 164
|
Zr63S128
|
hard_negative
| false
| null | 0
| 0.029401
| -1.807449
| true
|
[
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"metallic"
] | null |
mp-1025044
|
[
"Al",
"Ni"
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[
13,
13,
28,
28,
28,
28
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| 2
|
[
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[
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[
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] |
{
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}
| 164
|
AlNi2
|
hard_negative
| false
| null | 0
| 0.027576
| -0.490064
| true
|
[
"metallic"
] | null |
mp-1027525
|
[
"S",
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[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
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| 2
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{
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"c": 34.4792366027832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MoS2
|
general_inorganic
| false
| null | 1.464
| 0.003682
| -0.962461
| false
|
[
"sulfide"
] | null |
mp-1027692
|
[
"Se",
"Mo"
] |
[
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9055643677711487
],
[
0.6666666865348816,
0.3333333432674408,
0.28254231810569763
],
[
0.3333333432674408,
0.6666666865348816,
0.7174577116966248
],
[
0.3333333432674408,
0.6666666865348816,
0.09443560987710953
],
[
0.3333333432674408,
0.6666666865348816,
0.9514645338058472
],
[
0.3333333432674408,
0.6666666865348816,
0.32838308811187744
],
[
0.6666666865348816,
0.3333333432674408,
0.7633635997772217
],
[
0.6666666865348816,
0.3333333432674408,
0.1403343826532364
],
[
0.3333333432674408,
0.6666666865348816,
0.8596656322479248
],
[
0.3333333432674408,
0.6666666865348816,
0.23663640022277832
],
[
0.6666666865348816,
0.3333333432674408,
0.6716169118881226
],
[
0.6666666865348816,
0.3333333432674408,
0.04853546991944313
]
] |
{
"a": 3.3211510181427,
"b": 3.3211510181427,
"c": 36.04449462890625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MoSe2
|
general_inorganic
| false
| null | 1.4014
| 0.003962
| -0.745975
| false
| null | null |
mp-1028441
|
[
"S",
"W"
] |
[
74,
74,
74,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.407683402299881
],
[
0.6666666865348816,
0.3333333432674408,
0.7766000032424927
],
[
0.3333333432674408,
0.6666666865348816,
0.22339999675750732
],
[
0.3333333432674408,
0.6666666865348816,
0.5923166275024414
],
[
0.6666666865348816,
0.3333333432674408,
0.17885035276412964
],
[
0.6666666865348816,
0.3333333432674408,
0.5479763150215149
],
[
0.3333333432674408,
0.6666666865348816,
0.36337894201278687
],
[
0.3333333432674408,
0.6666666865348816,
0.732258141040802
],
[
0.6666666865348816,
0.3333333432674408,
0.2677418291568756
],
[
0.6666666865348816,
0.3333333432674408,
0.6366210579872131
],
[
0.3333333432674408,
0.6666666865348816,
0.4520236849784851
],
[
0.3333333432674408,
0.6666666865348816,
0.8211496472358704
]
] |
{
"a": 3.1831226348876953,
"b": 3.1831226348876953,
"c": 35.18055725097656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
WS2
|
general_inorganic
| false
| null | 1.6559
| 0.003793
| -0.879787
| false
|
[
"sulfide"
] | null |
mp-1028586
|
[
"Te",
"W"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
74,
74,
74,
74
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9519493579864502
],
[
0.3333333432674408,
0.6666666865348816,
0.3269447684288025
],
[
0.6666666865348816,
0.3333333432674408,
0.6730552315711975
],
[
0.6666666865348816,
0.3333333432674408,
0.0480506606400013
],
[
0.6666666865348816,
0.3333333432674408,
0.7644559741020203
],
[
0.6666666865348816,
0.3333333432674408,
0.13944843411445618
],
[
0.3333333432674408,
0.6666666865348816,
0.8605515956878662
],
[
0.3333333432674408,
0.6666666865348816,
0.23554401099681854
],
[
0.3333333432674408,
0.6666666865348816,
0.7187472581863403
],
[
0.3333333432674408,
0.6666666865348816,
0.09376517683267593
],
[
0.6666666865348816,
0.3333333432674408,
0.9062348008155823
],
[
0.6666666865348816,
0.3333333432674408,
0.28125277161598206
]
] |
{
"a": 3.562525510787964,
"b": 3.562525510787964,
"c": 39.28407669067383,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Te2W
|
general_inorganic
| false
| null | 1.2142
| 0.038708
| -0.077843
| false
| null | null |
mp-1028698
|
[
"Se",
"W"
] |
[
74,
74,
74,
74,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9061104655265808
],
[
0.6666666865348816,
0.3333333432674408,
0.2804679870605469
],
[
0.3333333432674408,
0.6666666865348816,
0.7195320129394531
],
[
0.3333333432674408,
0.6666666865348816,
0.09388952702283859
],
[
0.3333333432674408,
0.6666666865348816,
0.9517867565155029
],
[
0.3333333432674408,
0.6666666865348816,
0.32610681653022766
],
[
0.6666666865348816,
0.3333333432674408,
0.7652045488357544
],
[
0.6666666865348816,
0.3333333432674408,
0.13955019414424896
],
[
0.3333333432674408,
0.6666666865348816,
0.8604497909545898
],
[
0.3333333432674408,
0.6666666865348816,
0.2347954511642456
],
[
0.6666666865348816,
0.3333333432674408,
0.67389315366745
],
[
0.6666666865348816,
0.3333333432674408,
0.048213258385658264
]
] |
{
"a": 3.3178489208221436,
"b": 3.3178489208221436,
"c": 36.41830825805664,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
WSe2
|
general_inorganic
| false
| null | 1.5189
| 0.004252
| -0.599367
| false
| null | null |
mp-1030319
|
[
"Mo",
"Te"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8599190711975098
],
[
0.3333333432674408,
0.6666666865348816,
0.236369326710701
],
[
0.6666666865348816,
0.3333333432674408,
0.6717768311500549
],
[
0.6666666865348816,
0.3333333432674408,
0.04818191006779671
],
[
0.6666666865348816,
0.3333333432674408,
0.7636306881904602
],
[
0.6666666865348816,
0.3333333432674408,
0.14008091390132904
],
[
0.3333333432674408,
0.6666666865348816,
0.9518181085586548
],
[
0.3333333432674408,
0.6666666865348816,
0.32822316884994507
],
[
0.3333333432674408,
0.6666666865348816,
0.71766197681427
],
[
0.3333333432674408,
0.6666666865348816,
0.0941411629319191
],
[
0.6666666865348816,
0.3333333432674408,
0.9058588147163391
],
[
0.6666666865348816,
0.3333333432674408,
0.2823379933834076
]
] |
{
"a": 3.5613832473754883,
"b": 3.5613832473754883,
"c": 38.99026870727539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Te2Mo
|
general_inorganic
| false
| null | 1.1635
| 0.005904
| -0.301468
| false
| null | null |
mp-1038975
|
[
"Mg",
"Cd"
] |
[
12,
12,
48,
48
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6289740204811096
],
[
0.6666666865348816,
0.3333333432674408,
0.37102600932121277
],
[
0.6666666865348816,
0.3333333432674408,
0.8740649819374084
],
[
0.3333333432674408,
0.6666666865348816,
0.12593500316143036
]
] |
{
"a": 3.2493090629577637,
"b": 3.2493090629577637,
"c": 9.78384017944336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgCd
|
hard_negative
| false
| null | 0
| 0.106016
| 0.011385
| true
|
[
"metallic"
] | null |
mp-1038991
|
[
"Mg",
"Ca"
] |
[
20,
20,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.0955670028924942
],
[
0.3333333432674408,
0.6666666865348816,
0.904433012008667
],
[
0.3333333432674408,
0.6666666865348816,
0.26598700881004333
],
[
0.6666666865348816,
0.3333333432674408,
0.4220139980316162
],
[
0.3333333432674408,
0.6666666865348816,
0.5779860019683838
],
[
0.6666666865348816,
0.3333333432674408,
0.734013020992279
]
] |
{
"a": 3.4450743198394775,
"b": 3.4450743198394775,
"c": 16.887298583984375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CaMg2
|
hard_negative
| false
| null | 0
| 0.210975
| 0.093477
| true
|
[
"metallic"
] | null |
mp-1039056
|
[
"Mg",
"Cd"
] |
[
12,
12,
48,
48,
48,
48
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5844699740409851
],
[
0.3333333432674408,
0.6666666865348816,
0.4155299961566925
],
[
0.6666666865348816,
0.3333333432674408,
0.9164760112762451
],
[
0.3333333432674408,
0.6666666865348816,
0.7485520243644714
],
[
0.6666666865348816,
0.3333333432674408,
0.25144800543785095
],
[
0.3333333432674408,
0.6666666865348816,
0.08352400362491608
]
] |
{
"a": 3.116316080093384,
"b": 3.116316080093384,
"c": 16.126171112060547,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgCd2
|
hard_negative
| false
| null | 0
| 0.106159
| 0.043072
| true
|
[
"metallic"
] | null |
mp-1039083
|
[
"Mg",
"Ce"
] |
[
58,
58,
12,
12
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.13491979241371155
],
[
0.6666666865348816,
0.3333333432674408,
0.8650802373886108
],
[
0.6666666865348816,
0.3333333432674408,
0.386651873588562
],
[
0.3333333432674408,
0.6666666865348816,
0.613348126411438
]
] |
{
"a": 3.1099655628204346,
"b": 3.1099655628204346,
"c": 11.738921165466309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CeMg
|
hard_negative
| false
| null | 0
| 0.073272
| 0.03688
| true
|
[
"metallic"
] | null |
mp-1039090
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9183710217475891
],
[
0.6666666865348816,
0.3333333432674408,
0.7492560148239136
],
[
0.3333333432674408,
0.6666666865348816,
0.2507439851760864
],
[
0.6666666865348816,
0.3333333432674408,
0.08162900060415268
],
[
0.3333333432674408,
0.6666666865348816,
0.578279972076416
],
[
0.6666666865348816,
0.3333333432674408,
0.4217199981212616
]
] |
{
"a": 3.253481864929199,
"b": 3.253481864929199,
"c": 17.033754348754883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ce2Mg
|
hard_negative
| false
| null | 0
| 0.070016
| 0.045755
| true
|
[
"metallic"
] | null |
mp-1039120
|
[
"Mg",
"Ca"
] |
[
20,
20,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.64301997423172
],
[
0.3333333432674408,
0.6666666865348816,
0.35697999596595764
],
[
0.3333333432674408,
0.6666666865348816,
0.8874580264091492
],
[
0.6666666865348816,
0.3333333432674408,
0.11254200339317322
]
] |
{
"a": 3.6366937160491943,
"b": 3.6366937160491943,
"c": 11.335598945617676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CaMg
|
hard_negative
| false
| null | 0
| 0.159625
| 0.071501
| true
|
[
"metallic"
] | null |
mp-1039309
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
48,
48
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.7515550255775452
],
[
0.6666666865348816,
0.3333333432674408,
0.5835739970207214
],
[
0.3333333432674408,
0.6666666865348816,
0.41642600297927856
],
[
0.6666666865348816,
0.3333333432674408,
0.24844500422477722
],
[
0.6666666865348816,
0.3333333432674408,
0.9154539704322815
],
[
0.3333333432674408,
0.6666666865348816,
0.08454599976539612
]
] |
{
"a": 3.1339542865753174,
"b": 3.1339542865753174,
"c": 15.938961029052734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mg2Cd
|
hard_negative
| false
| null | 0
| 0.10521
| 0.039754
| true
|
[
"metallic"
] | null |
mp-1039462
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9082520008087158
],
[
0.6666666865348816,
0.3333333432674408,
0.7251870036125183
],
[
0.3333333432674408,
0.6666666865348816,
0.2748129963874817
],
[
0.6666666865348816,
0.3333333432674408,
0.09174799919128418
],
[
0.3333333432674408,
0.6666666865348816,
0.5702980160713196
],
[
0.6666666865348816,
0.3333333432674408,
0.4297020137310028
]
] |
{
"a": 3.736358880996704,
"b": 3.736358880996704,
"c": 17.991849899291992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ca2Mg
|
hard_negative
| false
| null | 0
| 0.125605
| 0.066856
| true
|
[
"metallic"
] | null |
mp-1057
|
[
"Al",
"Ni"
] |
[
13,
13,
13,
28,
28
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.648082971572876
],
[
0.6666666865348816,
0.3333333432674408,
0.35191699862480164
],
[
0.3333333432674408,
0.6666666865348816,
0.14657199382781982
],
[
0.6666666865348816,
0.3333333432674408,
0.8534280061721802
]
] |
{
"a": 3.9941956996917725,
"b": 3.9941956996917725,
"c": 4.880862236022949,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Al3Ni2
|
hard_negative
| false
| null | 0
| 0
| -0.644217
| true
|
[
"metallic"
] | null |
mp-1061855
|
[
"Dy",
"Hg"
] |
[
66,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9205120205879211
],
[
0.3333333432674408,
0.6666666865348816,
0.07948800176382065
]
] |
{
"a": 5.355667591094971,
"b": 5.355667591094971,
"c": 3.4470839500427246,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
DyHg2
|
hard_negative
| false
| null | 0
| 0.324989
| -0.16203
| true
|
[
"metallic"
] | null |
mp-1062206
|
[
"Cd",
"Nd"
] |
[
60,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.9514979720115662
],
[
0.6666666865348816,
0.3333333432674408,
0.04850199818611145
]
] |
{
"a": 5.523891925811768,
"b": 5.523891925811768,
"c": 3.4202449321746826,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
NdCd2
|
hard_negative
| false
| null | 0
| 0.429514
| 0.115541
| true
|
[
"metallic"
] | null |
mp-1062228
|
[
"O",
"Ca"
] |
[
20,
8,
8
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7158169746398926
],
[
0.6666666865348816,
0.3333333432674408,
0.28418299555778503
]
] |
{
"a": 3.692983627319336,
"b": 3.692983627319336,
"c": 3.5524051189422607,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CaO2
|
hard_negative
| false
| null | 0
| 0.494364
| -1.712196
| true
|
[
"oxide",
"metallic"
] | null |
mp-1062935
|
[
"La",
"Hg"
] |
[
57,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5205870270729065
],
[
0.3333333432674408,
0.6666666865348816,
0.4794130027294159
]
] |
{
"a": 5.1568498611450195,
"b": 5.1568498611450195,
"c": 3.5100650787353516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
LaHg2
|
hard_negative
| false
| null | 0
| 0.001378
| -0.576227
| true
|
[
"metallic"
] | null |
mp-1063156
|
[
"Cd",
"Er"
] |
[
68,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9570069909095764
],
[
0.3333333432674408,
0.6666666865348816,
0.04299300163984299
]
] |
{
"a": 5.454097747802734,
"b": 5.454097747802734,
"c": 3.214479923248291,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ErCd2
|
hard_negative
| false
| null | 0
| 0.425846
| 0.157221
| true
|
[
"metallic"
] | null |
mp-1064427
|
[
"Br",
"Gd"
] |
[
64,
64,
35,
35
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8594104051589966
],
[
0.3333333432674408,
0.6666666865348816,
0.14058956503868103
],
[
0.6666666865348816,
0.3333333432674408,
0.331865131855011
],
[
0.3333333432674408,
0.6666666865348816,
0.668134868144989
]
] |
{
"a": 3.8642055988311768,
"b": 3.8642055988311768,
"c": 10.073338508605957,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
GdBr
|
hard_negative
| false
| null | 0
| 0.063414
| -1.482159
| true
|
[
"halide",
"metallic"
] | null |
mp-1065933
|
[
"Y",
"I"
] |
[
39,
39,
53,
53
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.6267269849777222
],
[
0.3333333432674408,
0.6666666865348816,
0.37327298521995544
],
[
0.3333333432674408,
0.6666666865348816,
0.8199750185012817
],
[
0.6666666865348816,
0.3333333432674408,
0.18002499639987946
]
] |
{
"a": 3.9559736251831055,
"b": 3.9559736251831055,
"c": 11.079476356506348,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
YI
|
hard_negative
| false
| null | 0
| 0.110434
| -1.03021
| true
|
[
"halide",
"metallic"
] | null |
mp-1066783
|
[
"Br",
"Zr"
] |
[
40,
40,
35,
35
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.6234827041625977
],
[
0.3333333432674408,
0.6666666865348816,
0.37651729583740234
],
[
0.6666666865348816,
0.3333333432674408,
0.18258148431777954
],
[
0.3333333432674408,
0.6666666865348816,
0.8174185156822205
]
] |
{
"a": 3.4543871879577637,
"b": 3.4543871879577637,
"c": 9.988863945007324,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZrBr
|
hard_negative
| false
| null | 0
| 0.093133
| -1.177833
| true
|
[
"halide",
"metallic"
] | null |
mp-1067974
|
[
"Cl",
"Zr"
] |
[
40,
40,
17,
17
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.6311252117156982
],
[
0.3333333432674408,
0.6666666865348816,
0.36887481808662415
],
[
0.6666666865348816,
0.3333333432674408,
0.18094830214977264
],
[
0.3333333432674408,
0.6666666865348816,
0.8190516829490662
]
] |
{
"a": 3.3472111225128174,
"b": 3.3472111225128174,
"c": 9.568147659301758,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZrCl
|
hard_negative
| false
| null | 0
| 0.078518
| -1.398444
| true
|
[
"halide",
"metallic"
] | null |
mp-1069815
|
[
"In",
"Pt"
] |
[
49,
49,
49,
78,
78
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.34967416524887085
],
[
0.3333333432674408,
0.6666666865348816,
0.6503258347511292
],
[
0.6666666865348816,
0.3333333432674408,
0.8371703624725342
],
[
0.3333333432674408,
0.6666666865348816,
0.16282963752746582
]
] |
{
"a": 4.5722575187683105,
"b": 4.5722575187683105,
"c": 5.576375961303711,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
In3Pt2
|
hard_negative
| false
| null | 0
| 0.000394
| -0.59896
| true
|
[
"metallic"
] | null |
mp-1069841
|
[
"N",
"V"
] |
[
23,
23,
7,
7,
7
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3016290068626404
],
[
0.3333333432674408,
0.6666666865348816,
0.6983709931373596
],
[
0,
0,
0.5
],
[
0,
0,
0.10694099962711334
],
[
0,
0,
0.8930590152740479
]
] |
{
"a": 2.8180179595947266,
"b": 2.8180179595947266,
"c": 6.2570648193359375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
V2N3
|
hard_negative
| false
| null | 0
| 0.096013
| -0.98601
| true
|
[
"metallic"
] | null |
mp-1069983
|
[
"Al",
"Ru"
] |
[
13,
13,
13,
44,
44
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.3574250042438507
],
[
0.6666666865348816,
0.3333333432674408,
0.6425750255584717
],
[
0.3333333432674408,
0.6666666865348816,
0.8468520045280457
],
[
0.6666666865348816,
0.3333333432674408,
0.15314799547195435
]
] |
{
"a": 4.212585926055908,
"b": 4.212585926055908,
"c": 5.110230922698975,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Al3Ru2
|
hard_negative
| false
| null | 0
| 0.242426
| -0.532865
| true
|
[
"metallic"
] | null |
mp-1070275
|
[
"Al",
"Tc"
] |
[
13,
13,
13,
43,
43
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.39188000559806824
],
[
0.6666666865348816,
0.3333333432674408,
0.6081200242042542
],
[
0.3333333432674408,
0.6666666865348816,
0.8962010145187378
],
[
0.6666666865348816,
0.3333333432674408,
0.1037990003824234
]
] |
{
"a": 4.3560943603515625,
"b": 4.3560943603515625,
"c": 5.12100076675415,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Al3Tc2
|
hard_negative
| false
| null | 0
| 0.226667
| -0.207128
| true
|
[
"metallic"
] | null |
mp-10733
|
[
"O",
"Sm"
] |
[
62,
62,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7515948414802551
],
[
0.3333333432674408,
0.6666666865348816,
0.24840514361858368
],
[
0.6666666865348816,
0.3333333432674408,
0.3545858860015869
],
[
0.3333333432674408,
0.6666666865348816,
0.6454141139984131
],
[
0,
0,
0
]
] |
{
"a": 3.7787225246429443,
"b": 3.7787225246429443,
"c": 5.9423112869262695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Sm2O3
|
general_inorganic
| false
| null | 3.9371
| 0.017037
| -3.844915
| false
|
[
"oxide"
] | null |
mp-1073325
|
[
"Mg",
"Si"
] |
[
12,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6035410165786743
],
[
0.3333333432674408,
0.6666666865348816,
0.39645901322364807
]
] |
{
"a": 3.716141700744629,
"b": 3.716141700744629,
"c": 4.844160079956055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.190286
| 0.135986
| true
|
[
"metallic"
] | null |
mp-1079408
|
[
"Li",
"In"
] |
[
3,
3,
3,
3,
3,
49,
49,
49,
49
] | 9
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3788042962551117
],
[
0.3333333432674408,
0.6666666865348816,
0.6211956739425659
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.04653650149703026
],
[
0.3333333432674408,
0.6666666865348816,
0.9534634947776794
],
[
0,
0,
0.8323357105255127
],
[
0,
0,
0.1676642745733261
],
[
0.6666666865348816,
0.3333333432674408,
0.7060877084732056
],
[
0.3333333432674408,
0.6666666865348816,
0.2939123213291168
]
] |
{
"a": 4.746289253234863,
"b": 4.746289253234863,
"c": 8.843167304992676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Li5In4
|
hard_negative
| true
| 5
| 0
| 0
| -0.387571
| true
|
[
"li",
"metallic"
] | null |
mp-10886
|
[
"Al",
"Cu"
] |
[
13,
13,
13,
29,
29
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.34992533922195435
],
[
0.6666666865348816,
0.3333333432674408,
0.6500746607780457
],
[
0.3333333432674408,
0.6666666865348816,
0.8395121097564697
],
[
0.6666666865348816,
0.3333333432674408,
0.16048787534236908
]
] |
{
"a": 4.091951847076416,
"b": 4.091951847076416,
"c": 4.992778778076172,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Al3Cu2
|
hard_negative
| false
| null | 0
| 0.029273
| -0.195315
| true
|
[
"metallic"
] | null |
mp-10901
|
[
"Al",
"Pd"
] |
[
13,
13,
13,
46,
46
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6449289321899414
],
[
0.6666666865348816,
0.3333333432674408,
0.3550710678100586
],
[
0.3333333432674408,
0.6666666865348816,
0.15687249600887299
],
[
0.6666666865348816,
0.3333333432674408,
0.8431274890899658
]
] |
{
"a": 4.212153434753418,
"b": 4.212153434753418,
"c": 5.172384262084961,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Al3Pd2
|
hard_negative
| false
| null | 0
| 0
| -0.812341
| true
|
[
"metallic"
] | null |
mp-10905
|
[
"Al",
"Pt"
] |
[
13,
13,
13,
78,
78
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6468302011489868
],
[
0.6666666865348816,
0.3333333432674408,
0.3531697690486908
],
[
0.3333333432674408,
0.6666666865348816,
0.16612550616264343
],
[
0.6666666865348816,
0.3333333432674408,
0.833874523639679
]
] |
{
"a": 4.20713996887207,
"b": 4.20713996887207,
"c": 5.188961505889893,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Al3Pt2
|
hard_negative
| false
| null | 0
| 0
| -1.102625
| true
|
[
"metallic"
] | null |
mp-1094003
|
[
"O",
"Zn"
] |
[
30,
8,
8
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.767989993095398
],
[
0.3333333432674408,
0.6666666865348816,
0.23201000690460205
]
] |
{
"a": 3.1347668170928955,
"b": 3.1347668170928955,
"c": 4.048626899719238,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
ZnO2
|
hard_negative
| false
| null | 0
| 0.459189
| -0.734744
| true
|
[
"oxide",
"metallic"
] | null |
mp-1094228
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
50,
50
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9170079827308655
],
[
0.6666666865348816,
0.3333333432674408,
0.7537320256233215
],
[
0.3333333432674408,
0.6666666865348816,
0.24626800417900085
],
[
0.6666666865348816,
0.3333333432674408,
0.08299200236797333
],
[
0.3333333432674408,
0.6666666865348816,
0.5903599858283997
],
[
0.6666666865348816,
0.3333333432674408,
0.40964001417160034
]
] |
{
"a": 3.2614099979400635,
"b": 3.2614099979400635,
"c": 15.914287567138672,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mg2Sn
|
hard_negative
| false
| null | 0
| 0.186682
| 0.019583
| true
|
[
"metallic"
] | null |
mp-1094282
|
[
"Mg",
"Sr"
] |
[
38,
38,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6157500147819519
],
[
0.6666666865348816,
0.3333333432674408,
0.3842499852180481
],
[
0.3333333432674408,
0.6666666865348816,
0.93442702293396
],
[
0.6666666865348816,
0.3333333432674408,
0.7974600195884705
],
[
0.3333333432674408,
0.6666666865348816,
0.20253999531269073
],
[
0.6666666865348816,
0.3333333432674408,
0.06557299941778183
]
] |
{
"a": 4.001591682434082,
"b": 4.001591682434082,
"c": 15.095023155212402,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SrMg2
|
hard_negative
| false
| null | 0
| 0.27445
| 0.184289
| true
|
[
"metallic"
] | null |
mp-1094355
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.7966030240058899
],
[
0.6666666865348816,
0.3333333432674408,
0.5973100066184998
],
[
0.3333333432674408,
0.6666666865348816,
0.40268999338150024
],
[
0.6666666865348816,
0.3333333432674408,
0.2033970057964325
],
[
0.6666666865348816,
0.3333333432674408,
0.9480599761009216
],
[
0.3333333432674408,
0.6666666865348816,
0.05194000154733658
]
] |
{
"a": 4.227725028991699,
"b": 4.227725028991699,
"c": 17.598867416381836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Sr2Mg
|
hard_negative
| false
| null | 0
| 0.152028
| 0.106947
| true
|
[
"metallic"
] | null |
mp-1094401
|
[
"Mg",
"Y"
] |
[
39,
39,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.589381992816925
],
[
0.6666666865348816,
0.3333333432674408,
0.41061800718307495
],
[
0.3333333432674408,
0.6666666865348816,
0.9193230271339417
],
[
0.6666666865348816,
0.3333333432674408,
0.7599859833717346
],
[
0.3333333432674408,
0.6666666865348816,
0.2400140017271042
],
[
0.6666666865348816,
0.3333333432674408,
0.08067700266838074
]
] |
{
"a": 3.3382277488708496,
"b": 3.3382277488708496,
"c": 16.603763580322266,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
YMg2
|
hard_negative
| false
| null | 0
| 0.133538
| 0.070414
| true
|
[
"metallic"
] | null |
mp-1094480
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
30,
30
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7757830023765564
],
[
0.3333333432674408,
0.6666666865348816,
0.5913800001144409
],
[
0.6666666865348816,
0.3333333432674408,
0.4086199998855591
],
[
0.3333333432674408,
0.6666666865348816,
0.2242169976234436
],
[
0.3333333432674408,
0.6666666865348816,
0.9312360286712646
],
[
0.6666666865348816,
0.3333333432674408,
0.06876400113105774
]
] |
{
"a": 3.0539886951446533,
"b": 3.0539886951446533,
"c": 15.002159118652344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mg2Zn
|
hard_negative
| false
| null | 0
| 0.112609
| 0.041773
| true
|
[
"metallic"
] | null |
mp-1094559
|
[
"Li",
"Mg"
] |
[
3,
3,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5824830532073975
],
[
0.6666666865348816,
0.3333333432674408,
0.41751691699028015
],
[
0.3333333432674408,
0.6666666865348816,
0.9159793257713318
],
[
0.6666666865348816,
0.3333333432674408,
0.746121883392334
],
[
0.3333333432674408,
0.6666666865348816,
0.25387808680534363
],
[
0.6666666865348816,
0.3333333432674408,
0.08402066677808762
]
] |
{
"a": 3.1499459743499756,
"b": 3.1499459743499756,
"c": 15.229896545410156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
LiMg2
|
hard_negative
| true
| 2
| 0
| 0.046559
| -0.009192
| true
|
[
"li",
"metallic"
] | null |
mp-1094569
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9162521958351135
],
[
0.6666666865348816,
0.3333333432674408,
0.7515153884887695
],
[
0.3333333432674408,
0.6666666865348816,
0.24848459661006927
],
[
0.6666666865348816,
0.3333333432674408,
0.08374778181314468
],
[
0.3333333432674408,
0.6666666865348816,
0.5868167281150818
],
[
0.6666666865348816,
0.3333333432674408,
0.4131832718849182
]
] |
{
"a": 3.1118948459625244,
"b": 3.1118948459625244,
"c": 15.150567054748535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Li2Mg
|
hard_negative
| true
| 4
| 0
| 0.02714
| -0.007668
| true
|
[
"li",
"metallic"
] | null |
mp-1094615
|
[
"Mg",
"Ga"
] |
[
12,
12,
31,
31,
31,
31
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9076460003852844
],
[
0.6666666865348816,
0.3333333432674408,
0.09235399961471558
],
[
0.6666666865348816,
0.3333333432674408,
0.7448310256004333
],
[
0.3333333432674408,
0.6666666865348816,
0.585195004940033
],
[
0.6666666865348816,
0.3333333432674408,
0.41480499505996704
],
[
0.3333333432674408,
0.6666666865348816,
0.25516900420188904
]
] |
{
"a": 3.0746490955352783,
"b": 3.0746490955352783,
"c": 14.598027229309082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgGa2
|
hard_negative
| false
| null | 0
| 0.138533
| 0.018958
| true
|
[
"metallic"
] | null |
mp-1094623
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
31,
31
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.08391399681568146
],
[
0.6666666865348816,
0.3333333432674408,
0.26033899188041687
],
[
0.3333333432674408,
0.6666666865348816,
0.7396609783172607
],
[
0.6666666865348816,
0.3333333432674408,
0.9160860180854797
],
[
0.3333333432674408,
0.6666666865348816,
0.4235129952430725
],
[
0.6666666865348816,
0.3333333432674408,
0.5764870047569275
]
] |
{
"a": 3.1179728507995605,
"b": 3.1179728507995605,
"c": 14.989432334899902,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Mg2Ga
|
hard_negative
| false
| null | 0
| 0.130337
| 0.013677
| true
|
[
"metallic"
] | null |
mp-1094684
|
[
"Mg",
"Ce"
] |
[
58,
58,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.09346981346607208
],
[
0.3333333432674408,
0.6666666865348816,
0.9065302014350891
],
[
0.6666666865348816,
0.3333333432674408,
0.42325881123542786
],
[
0.3333333432674408,
0.6666666865348816,
0.26752790808677673
],
[
0.6666666865348816,
0.3333333432674408,
0.7324721217155457
],
[
0.3333333432674408,
0.6666666865348816,
0.5767412185668945
]
] |
{
"a": 3.150712490081787,
"b": 3.150712490081787,
"c": 16.778324127197266,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CeMg2
|
hard_negative
| false
| null | 0
| 0.067939
| 0.019416
| true
|
[
"metallic"
] | null |
mp-1094753
|
[
"Mg",
"Sn"
] |
[
12,
12,
50,
50
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8806859850883484
],
[
0.3333333432674408,
0.6666666865348816,
0.11931400001049042
],
[
0.3333333432674408,
0.6666666865348816,
0.6402140259742737
],
[
0.6666666865348816,
0.3333333432674408,
0.3597860038280487
]
] |
{
"a": 3.335911512374878,
"b": 3.335911512374878,
"c": 10.492025375366211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgSn
|
hard_negative
| false
| null | 0
| 0.140791
| 0.015467
| true
|
[
"metallic"
] | null |
mp-1094788
|
[
"Mg",
"Zn"
] |
[
12,
12,
30,
30
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6432430148124695
],
[
0.6666666865348816,
0.3333333432674408,
0.3567569851875305
],
[
0.6666666865348816,
0.3333333432674408,
0.8898370265960693
],
[
0.3333333432674408,
0.6666666865348816,
0.11016300320625305
]
] |
{
"a": 3.079871654510498,
"b": 3.079871654510498,
"c": 9.160490036010742,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgZn
|
hard_negative
| false
| null | 0
| 0.129728
| 0.023474
| true
|
[
"metallic"
] | null |
mp-1094790
|
[
"Mg",
"Sr"
] |
[
38,
38,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.1613679975271225
],
[
0.3333333432674408,
0.6666666865348816,
0.8386319875717163
],
[
0.3333333432674408,
0.6666666865348816,
0.40849798917770386
],
[
0.6666666865348816,
0.3333333432674408,
0.5915020108222961
]
] |
{
"a": 4.070183277130127,
"b": 4.070183277130127,
"c": 11.109895706176758,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
SrMg
|
hard_negative
| false
| null | 0
| 0.216092
| 0.148471
| true
|
[
"metallic"
] | null |
mp-1094853
|
[
"Li",
"Mg"
] |
[
3,
3,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.6243855357170105
],
[
0.3333333432674408,
0.6666666865348816,
0.3756144642829895
],
[
0.3333333432674408,
0.6666666865348816,
0.8707793951034546
],
[
0.6666666865348816,
0.3333333432674408,
0.12922058999538422
]
] |
{
"a": 3.1362197399139404,
"b": 3.1362197399139404,
"c": 10.117225646972656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
LiMg
|
hard_negative
| true
| 2
| 0
| 0.043383
| -0.00883
| true
|
[
"li",
"metallic"
] | null |
mp-1094858
|
[
"Mg",
"Ga"
] |
[
12,
12,
31,
31
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6381350159645081
],
[
0.6666666865348816,
0.3333333432674408,
0.36186501383781433
],
[
0.6666666865348816,
0.3333333432674408,
0.8871939778327942
],
[
0.3333333432674408,
0.6666666865348816,
0.11280599981546402
]
] |
{
"a": 3.205832004547119,
"b": 3.205832004547119,
"c": 9.108180046081543,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
MgGa
|
hard_negative
| false
| null | 0
| 0.120249
| -0.012975
| true
|
[
"metallic"
] | null |
mp-1094870
|
[
"Mg",
"Y"
] |
[
39,
39,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8708950281143188
],
[
0.3333333432674408,
0.6666666865348816,
0.12910500168800354
],
[
0.3333333432674408,
0.6666666865348816,
0.6180210113525391
],
[
0.6666666865348816,
0.3333333432674408,
0.38197898864746094
]
] |
{
"a": 3.4170498847961426,
"b": 3.4170498847961426,
"c": 11.241781234741211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
YMg
|
hard_negative
| false
| null | 0
| 0.155061
| 0.080683
| true
|
[
"metallic"
] | null |
mp-1096866
|
[
"O",
"Cd"
] |
[
48,
8,
8
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7557809948921204
],
[
0.3333333432674408,
0.6666666865348816,
0.24421900510787964
]
] |
{
"a": 3.476229667663574,
"b": 3.476229667663574,
"c": 4.148076057434082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CdO2
|
hard_negative
| false
| null | 0
| 0.432396
| -0.465039
| true
|
[
"oxide",
"metallic"
] | null |
mp-1101258
|
[
"S",
"Ti"
] |
[
22,
22,
22,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0.8544390201568604
],
[
0,
0,
0.14556099474430084
],
[
0.3333333432674408,
0.6666666865348816,
0.5701950192451477
],
[
0.3333333432674408,
0.6666666865348816,
0.9244319796562195
],
[
0.3333333432674408,
0.6666666865348816,
0.21575100719928741
],
[
0.6666666865348816,
0.3333333432674408,
0.7842490077018738
],
[
0.6666666865348816,
0.3333333432674408,
0.07556799799203873
],
[
0.6666666865348816,
0.3333333432674408,
0.4298050105571747
]
] |
{
"a": 3.420530080795288,
"b": 3.420530080795288,
"c": 20.182872772216797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
TiS2
|
hard_negative
| false
| null | 0
| 0.002322
| -1.605192
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1103073
|
[
"Br",
"Sb"
] |
[
51,
51,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 11
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.18685400485992432
],
[
0.6666666865348816,
0.3333333432674408,
0.8131459951400757
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.17398732900619507,
0.8260126709938049,
0.32922399044036865
],
[
0.6520253419876099,
0.8260126709938049,
0.32922399044036865
],
[
0.17398732900619507,
0.34797465801239014,
0.32922399044036865
],
[
0.8260126709938049,
0.17398732900619507,
0.6707760095596313
],
[
0.34797465801239014,
0.17398732900619507,
0.6707760095596313
],
[
0.8260126709938049,
0.6520253419876099,
0.6707760095596313
]
] |
{
"a": 7.7919020652771,
"b": 7.7919020652771,
"c": 9.320672988891602,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Sb2Br9
|
hard_negative
| false
| null | 0
| 0.375231
| -0.358362
| true
|
[
"halide",
"metallic"
] | null |
mp-11107
|
[
"O",
"Ac"
] |
[
89,
89,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7548075318336487
],
[
0.3333333432674408,
0.6666666865348816,
0.24519245326519012
],
[
0.6666666865348816,
0.3333333432674408,
0.3552960753440857
],
[
0.3333333432674408,
0.6666666865348816,
0.6447039246559143
],
[
0,
0,
0
]
] |
{
"a": 4.09548807144165,
"b": 4.09548807144165,
"c": 6.299881935119629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
Ac2O3
|
general_inorganic
| false
| null | 3.5226
| 0
| -3.737668
| false
|
[
"oxide"
] | null |
mp-1115
|
[
"Se",
"Pt"
] |
[
78,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7746118307113647
],
[
0.3333333432674408,
0.6666666865348816,
0.22538815438747406
]
] |
{
"a": 3.717306613922119,
"b": 3.717306613922119,
"c": 5.820074081420898,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
PtSe2
|
general_inorganic
| false
| null | 0.6193
| 0
| -0.463916
| false
| null | null |
mp-1120788
|
[
"Cl",
"Co"
] |
[
27,
17,
17
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9195651412010193
],
[
0.3333333432674408,
0.6666666865348816,
0.0804348811507225
]
] |
{
"a": 3.540602445602417,
"b": 3.540602445602417,
"c": 16.43795394897461,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 164
|
CoCl2
|
hard_negative
| false
| null | 0.091
| 0.011647
| -0.931122
| false
|
[
"halide"
] | null |
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