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
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| tier
stringclasses 3
values | is_li_containing
bool 2
classes | num_li_atoms
int32 0
104
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float32 0
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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-1173210
|
[
"N",
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[
38,
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7,
7,
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| 2
|
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}
| 12
|
Sr4N3
|
hard_negative
| false
| null | 0
| 0.145913
| -0.52426
| true
|
[
"metallic"
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mp-1173444
|
[
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{
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| 12
|
Rb3P11
|
hard_negative
| false
| null | 0
| 0.273838
| -0.043511
| true
|
[
"metallic"
] | null |
mp-1173647
|
[
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| 2
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{
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}
| 12
|
Nb20N17
|
hard_negative
| false
| null | 0
| 0.125333
| -1.057269
| true
|
[
"metallic"
] | null |
mp-1178232
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
8,
8,
8,
8
] | 8
| 2
|
[
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] |
{
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}
| 12
|
FeO
|
hard_negative
| false
| null | 0
| 0.012036
| -1.469483
| true
|
[
"oxide",
"metallic"
] | null |
mp-1178763
|
[
"S",
"V"
] |
[
23,
23,
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16,
16,
16
] | 6
| 2
|
[
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{
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}
| 12
|
VS2
|
hard_negative
| false
| null | 0
| 0.019069
| -1.181917
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1178766
|
[
"Zn",
"Br"
] |
[
30,
30,
35,
35,
35,
35
] | 6
| 2
|
[
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0
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] |
{
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}
| 12
|
ZnBr2
|
general_inorganic
| false
| null | 3.178
| 0.109785
| -1.157874
| false
|
[
"halide"
] | null |
mp-1178810
|
[
"V",
"Ir"
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| 2
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V3O8
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0.5,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 12
|
SiO2
|
general_inorganic
| false
| null | 0.1419
| 1.100395
| -2.172436
| false
|
[
"oxide",
"silicate"
] | null |
mp-1179520
|
[
"Sc",
"Ga"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
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21,
21,
21,
21,
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21,
21,
21,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32
| 2
|
[
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[
0.20030924677848816,
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] |
{
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"alpha": 90,
"beta": 91.56229400634766,
"gamma": 90
}
| 12
|
Sc5Ga3
|
hard_negative
| false
| null | 0
| 0.007126
| -0.590181
| true
|
[
"metallic"
] | null |
mp-1179538
|
[
"N",
"Sr"
] |
[
38,
38,
38,
38,
7,
7
] | 6
| 2
|
[
[
0.4620710015296936,
0,
0.32828399538993835
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0.5379289984703064,
0,
0.6717159748077393
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0.5,
0.6717159748077393
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[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 25.30263328552246,
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"alpha": 90,
"beta": 103.4130630493164,
"gamma": 90
}
| 12
|
Sr2N
|
general_inorganic
| false
| null | 0.1112
| 3.269897
| 2.597931
| false
| null | null |
mp-1179586
|
[
"Zn",
"U"
] |
[
92,
92,
92,
92,
30,
30,
30,
30,
30,
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30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 38
| 2
|
[
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0.5,
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0.5,
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0.14858250319957733,
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0.7945979833602905,
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0.7589799761772156,
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0.545524001121521,
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0.7410200238227844,
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0.954475998878479,
0.7589799761772156,
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0.6980819702148438,
0.5,
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0.75,
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0.5
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0.25,
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[
0,
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0.8514174818992615,
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0.6485825181007385,
0.3501645028591156,
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0.2945980131626129,
0.5,
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0.545524001121521,
0.25898000597953796,
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0.045524001121520996,
0.24101999402046204,
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[
0.7054020166397095,
0.5,
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0.954475998878479,
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[
0.454475998878479,
0.25898000597953796,
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]
] |
{
"a": 18.522369384765625,
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"c": 12.685159683227539,
"alpha": 90,
"beta": 107.98977661132812,
"gamma": 90
}
| 12
|
U2Zn17
|
hard_negative
| false
| null | 0.0277
| 1.575482
| 1.510658
| false
| null | null |
mp-1179649
|
[
"As",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
33,
33,
33,
33,
33,
33
] | 14
| 2
|
[
[
0.2709450125694275,
0,
0.2714810073375702
],
[
0.7290549874305725,
0,
0.7285190224647522
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[
0.5741360187530518,
0,
0.5741729736328125
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[
0.42586401104927063,
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0.4258269965648651
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0.7709450125694275,
0.5,
0.2714810073375702
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[
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[
0.07413599640130997,
0.5,
0.5741729736328125
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[
0.9258639812469482,
0.5,
0.4258269965648651
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[
0,
0,
0
],
[
0.8738049864768982,
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0.8741480112075806
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[
0.1261949986219406,
0,
0.12585200369358063
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[
0.5,
0.5,
0
],
[
0.3738049864768982,
0.5,
0.8741480112075806
],
[
0.6261950135231018,
0.5,
0.12585200369358063
]
] |
{
"a": 19.7794189453125,
"b": 12.177563667297363,
"c": 12.846220016479492,
"alpha": 90,
"beta": 116.27101135253906,
"gamma": 90
}
| 12
|
Sn4As3
|
hard_negative
| false
| null | 0
| 1.311475
| 1.261015
| true
|
[
"metallic"
] | null |
mp-1179684
|
[
"S",
"Rb"
] |
[
37,
37,
16,
16
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 11.76645565032959,
"b": 12.86697769165039,
"c": 6.3538432121276855,
"alpha": 90,
"beta": 109.42739868164062,
"gamma": 90
}
| 12
|
RbS
|
general_inorganic
| false
| null | 0.3291
| 0.997451
| -0.162014
| false
|
[
"sulfide"
] | null |
mp-1179688
|
[
"P",
"Rb"
] |
[
37,
37,
15,
15
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] |
{
"a": 8.608783721923828,
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"c": 5.066702365875244,
"alpha": 90,
"beta": 125.09870910644531,
"gamma": 90
}
| 12
|
RbP
|
hard_negative
| false
| null | 0
| 0.987887
| 0.62849
| true
|
[
"metallic"
] | null |
mp-1179938
|
[
"Cl",
"Pt"
] |
[
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 36
| 2
|
[
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0.5122269988059998,
0,
0.12655499577522278
],
[
0.4512214958667755,
0.41857850551605225,
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[
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[
0.48777300119400024,
0,
0.8734449744224548
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0.04877850040793419,
0.08142150193452835,
0.3837609887123108
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[
0.5487784743309021,
0.41857850551605225,
0.3837609887123108
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[
0.01222699973732233,
0.5,
0.12655499577522278
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[
0.9512215256690979,
0.9185785055160522,
0.6162390112876892
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0.4512214958667755,
0.5814214944839478,
0.6162390112876892
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0.9877730011940002,
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0.8734449744224548
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0.5487784743309021,
0.5814214944839478,
0.3837609887123108
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0.04877850040793419,
0.9185785055160522,
0.3837609887123108
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[
0.16254299879074097,
0,
0.7140100002288818
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[
0.9818634986877441,
0.36825451254844666,
0.16739900410175323
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[
0.48186349868774414,
0.13174550235271454,
0.16739900410175323
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[
0.837457001209259,
0,
0.28598999977111816
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[
0.5181365013122559,
0.13174550235271454,
0.832601010799408
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[
0.01813649944961071,
0.36825451254844666,
0.832601010799408
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0,
0.2312539964914322,
0
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0.5,
0.2687459886074066,
0
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[
0.2362695038318634,
0.3473764955997467,
0.5547609925270081
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[
0.2637304961681366,
0.1526235044002533,
0.44523900747299194
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[
0.763730525970459,
0.3473764955997467,
0.44523900747299194
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[
0.736269474029541,
0.1526235044002533,
0.5547609925270081
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0.662542998790741,
0.5,
0.7140100002288818
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[
0.48186349868774414,
0.8682544827461243,
0.16739900410175323
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[
0.9818634986877441,
0.6317455172538757,
0.16739900410175323
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0.33745700120925903,
0.5,
0.28598999977111816
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0.01813649944961071,
0.6317455172538757,
0.832601010799408
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0.5181365013122559,
0.8682544827461243,
0.832601010799408
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[
0.5,
0.731253981590271,
0
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[
0,
0.768746018409729,
0
],
[
0.736269474029541,
0.8473765254020691,
0.5547609925270081
],
[
0.763730525970459,
0.6526234745979309,
0.44523900747299194
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[
0.2637304961681366,
0.8473765254020691,
0.44523900747299194
],
[
0.2362695038318634,
0.6526234745979309,
0.5547609925270081
]
] |
{
"a": 8.716986656188965,
"b": 16.16155242919922,
"c": 9.89763069152832,
"alpha": 90,
"beta": 99.23518371582031,
"gamma": 90
}
| 12
|
PtCl2
|
hard_negative
| false
| null | 0
| 0.579466
| 0.104402
| true
|
[
"halide",
"metallic"
] | null |
mp-11800
|
[
"Co",
"Se"
] |
[
27,
27,
27,
27,
27,
27,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 2
|
[
[
0.745274543762207,
0.5,
0.7559767961502075
],
[
0,
0.5,
0
],
[
0.754725456237793,
0,
0.2440231889486313
],
[
0.24527452886104584,
0,
0.7559767961502075
],
[
0.5,
0,
0
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[
0.25472545623779297,
0.5,
0.2440231889486313
],
[
0.8648607134819031,
0,
0.6982924342155457
],
[
0.6351392865180969,
0.5,
0.30170759558677673
],
[
0.6337333917617798,
0,
0.8020316362380981
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[
0.8662666082382202,
0.5,
0.19796834886074066
],
[
0.3648607134819031,
0.5,
0.6982924342155457
],
[
0.13513928651809692,
0,
0.30170759558677673
],
[
0.1337333768606186,
0.5,
0.8020316362380981
],
[
0.3662666380405426,
0,
0.19796834886074066
]
] |
{
"a": 12.263761520385742,
"b": 3.5818932056427,
"c": 6.166352272033691,
"alpha": 90,
"beta": 120.08341979980469,
"gamma": 90
}
| 12
|
Co3Se4
|
hard_negative
| false
| null | 0
| 0.045772
| -0.304041
| true
|
[
"metallic"
] | null |
mp-1180106
|
[
"Na",
"S"
] |
[
11,
11,
16,
16
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 10.649576187133789,
"b": 11.42762565612793,
"c": 5.266953945159912,
"alpha": 90,
"beta": 109.17791748046875,
"gamma": 90
}
| 12
|
NaS
|
general_inorganic
| false
| null | 0.3534
| 1.006065
| 0.001794
| false
|
[
"sulfide"
] | null |
mp-1180210
|
[
"O",
"Na"
] |
[
11,
11,
11,
11,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.07548200339078903,
0.5,
0.24481000006198883
],
[
0.9245179891586304,
0.5,
0.7551900148391724
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[
0.5754820108413696,
0,
0.24481000006198883
],
[
0.42451798915863037,
0,
0.7551900148391724
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[
0.3421359956264496,
0.5,
0.9072740077972412
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[
0.657863974571228,
0.5,
0.09272599965333939
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[
0.7731360197067261,
0,
0.5323870182037354
],
[
0.22686399519443512,
0,
0.46761301159858704
],
[
0.38671600818634033,
0,
0.9669870138168335
],
[
0.6132839918136597,
0,
0.0330130010843277
],
[
0.9923049807548523,
0,
0.36651501059532166
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[
0.0076950001530349255,
0,
0.6334850192070007
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[
0.09871800243854523,
0,
0.6522499918937683
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[
0.901282012462616,
0,
0.3477500081062317
],
[
0.842136025428772,
0,
0.9072740077972412
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[
0.15786400437355042,
0,
0.09272599965333939
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[
0.2731359899044037,
0.5,
0.5323870182037354
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[
0.7268639802932739,
0.5,
0.46761301159858704
],
[
0.8867160081863403,
0.5,
0.9669870138168335
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[
0.11328399926424026,
0.5,
0.0330130010843277
],
[
0.4923050105571747,
0.5,
0.36651501059532166
],
[
0.5076950192451477,
0.5,
0.6334850192070007
],
[
0.598717987537384,
0.5,
0.6522499918937683
],
[
0.40128201246261597,
0.5,
0.3477500081062317
]
] |
{
"a": 14.805492401123047,
"b": 3.0816919803619385,
"c": 9.69732666015625,
"alpha": 90,
"beta": 130.00912475585938,
"gamma": 90
}
| 12
|
NaO5
|
hard_negative
| false
| null | 0
| 0.355413
| -0.098451
| true
|
[
"oxide",
"metallic"
] | null |
mp-1180648
|
[
"S",
"K"
] |
[
19,
19,
16,
16
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 11.33080768585205,
"b": 12.279505729675293,
"c": 6.0316314697265625,
"alpha": 90,
"beta": 110.00293731689453,
"gamma": 90
}
| 12
|
KS
|
general_inorganic
| false
| null | 0.376
| 1.012541
| -0.086939
| false
|
[
"sulfide"
] | null |
mp-1181027
|
[
"O",
"Hg"
] |
[
80,
80,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.05519799888134003,
0.5,
0.6891930103302002
],
[
0.4448019862174988,
0,
0.3108069896697998
],
[
0.5551980137825012,
0,
0.6891930103302002
],
[
0.9448019862174988,
0.5,
0.3108069896697998
]
] |
{
"a": 5.979559898376465,
"b": 4.318218231201172,
"c": 4.68017578125,
"alpha": 90,
"beta": 126.2986831665039,
"gamma": 90
}
| 12
|
HgO2
|
hard_negative
| false
| null | 0.0534
| 0.36499
| -0.058382
| false
|
[
"oxide"
] | null |
mp-1181909
|
[
"O",
"Ca"
] |
[
20,
20,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.2518489956855774,
0,
0.7010669708251953
],
[
0.2481510043144226,
0.5,
0.2989329993724823
],
[
0.7518489956855774,
0.5,
0.7010669708251953
],
[
0.7481510043144226,
0,
0.2989329993724823
]
] |
{
"a": 6.982659816741943,
"b": 3.6236019134521484,
"c": 3.6893882751464844,
"alpha": 90,
"beta": 115.49266052246094,
"gamma": 90
}
| 12
|
CaO2
|
hard_negative
| false
| null | 0
| 0.28127
| -1.92529
| true
|
[
"oxide",
"metallic"
] | null |
mp-1181961
|
[
"S",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 26
| 2
|
[
[
0.5,
0.5,
0
],
[
0.7275269627571106,
0,
0.9925577044487
],
[
0.7724730372428894,
0.5,
0.007442315109074116
],
[
0,
0.27214115858078003,
0.5
],
[
0.5,
0.22785882651805878,
0.5
],
[
0,
0,
0
],
[
0.22752699255943298,
0.5,
0.9925577044487
],
[
0.272473007440567,
0,
0.007442315109074116
],
[
0.5,
0.77214115858078,
0.5
],
[
0,
0.72785884141922,
0.5
],
[
0.4831988513469696,
0.5,
0.6810321807861328
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[
0.04361870512366295,
0.5,
0.3316158354282379
],
[
0.45638129115104675,
0,
0.6683841943740845
],
[
0.01680113561451435,
0,
0.3189677894115448
],
[
0.21429979801177979,
0.23659026622772217,
0.16946415603160858
],
[
0.21429979801177979,
0.7634097337722778,
0.16946415603160858
],
[
0.2857002019882202,
0.26340973377227783,
0.8305358290672302
],
[
0.2857002019882202,
0.7365902662277222,
0.8305358290672302
],
[
0.983198881149292,
0,
0.6810321807861328
],
[
0.5436186790466309,
0,
0.3316158354282379
],
[
0.9563813209533691,
0.5,
0.6683841943740845
],
[
0.516801118850708,
0.5,
0.3189677894115448
],
[
0.7142997980117798,
0.7365902662277222,
0.16946415603160858
],
[
0.7142997980117798,
0.26340973377227783,
0.16946415603160858
],
[
0.7857002019882202,
0.7634097337722778,
0.8305358290672302
],
[
0.7857002019882202,
0.23659026622772217,
0.8305358290672302
]
] |
{
"a": 11.155877113342285,
"b": 6.8683013916015625,
"c": 8.075788497924805,
"alpha": 90,
"beta": 132.32566833496094,
"gamma": 90
}
| 12
|
Cr5S8
|
hard_negative
| false
| null | 0
| 0
| -0.97872
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1182123
|
[
"Sb",
"Ba"
] |
[
56,
56,
51,
51,
51,
51
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.8413619995117188,
0.5,
0.45110100507736206
],
[
0.6586380004882812,
0,
0.5488989949226379
],
[
0.34136199951171875,
0,
0.45110100507736206
],
[
0.15863800048828125,
0.5,
0.5488989949226379
]
] |
{
"a": 9.442288398742676,
"b": 4.854757785797119,
"c": 4.936568260192871,
"alpha": 90,
"beta": 95.06288146972656,
"gamma": 90
}
| 12
|
BaSb2
|
hard_negative
| false
| null | 0
| 0.069837
| -0.780206
| true
|
[
"metallic"
] | null |
mp-1182583
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
34,
34,
34,
34,
34,
34
] | 10
| 2
|
[
[
0.2577210068702698,
0,
0.06136099994182587
],
[
0.24227899312973022,
0.5,
0.9386389851570129
],
[
0.7577210068702698,
0.5,
0.06136099994182587
],
[
0.7422789931297302,
0,
0.9386389851570129
],
[
0,
0,
0
],
[
0.09910599887371063,
0.5,
0.1701119989156723
],
[
0.4008939862251282,
0,
0.8298879861831665
],
[
0.5,
0.5,
0
],
[
0.5991060137748718,
0,
0.1701119989156723
],
[
0.9008939862251282,
0.5,
0.8298879861831665
]
] |
{
"a": 11.727248191833496,
"b": 6.182133674621582,
"c": 6.825545310974121,
"alpha": 90,
"beta": 118.95500183105469,
"gamma": 90
}
| 12
|
Bi2Se3
|
hard_negative
| false
| null | 0
| 0.688282
| 0.254205
| true
|
[
"metallic"
] | null |
mp-1182783
|
[
"Te",
"Bi"
] |
[
83,
83,
83,
83,
52,
52,
52,
52,
52,
52
] | 10
| 2
|
[
[
0.24052199721336365,
0,
0.9984520077705383
],
[
0.759477972984314,
0,
0.0015480000292882323
],
[
0.740522027015686,
0.5,
0.9984520077705383
],
[
0.25947800278663635,
0.5,
0.0015480000292882323
],
[
0,
0,
0
],
[
0.4058719873428345,
0,
0.8660569787025452
],
[
0.5941280126571655,
0,
0.13394300639629364
],
[
0.5,
0.5,
0
],
[
0.9058719873428345,
0.5,
0.8660569787025452
],
[
0.09412799775600433,
0.5,
0.13394300639629364
]
] |
{
"a": 13.588053703308105,
"b": 5.729815483093262,
"c": 10.269670486450195,
"alpha": 90,
"beta": 116.2039794921875,
"gamma": 90
}
| 12
|
Bi2Te3
|
general_inorganic
| false
| null | 0.4617
| 0.634272
| 0.359871
| false
| null | null |
mp-1183089
|
[
"Mg",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
89,
89,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.14809471368789673,
0,
0.571234405040741
],
[
0.35190528631210327,
0.5,
0.42876556515693665
],
[
0.15225735306739807,
0,
0.0789443776011467
],
[
0.34774264693260193,
0.5,
0.9210556149482727
],
[
0.6480947136878967,
0.5,
0.571234405040741
],
[
0.8519052863121033,
0,
0.42876556515693665
],
[
0.6522573828697205,
0.5,
0.0789443776011467
],
[
0.8477426171302795,
0,
0.9210556149482727
],
[
0.0031632299069315195,
0.5,
0.7568338513374329
],
[
0.49683678150177,
0,
0.24316616356372833
],
[
0.50316321849823,
0,
0.7568338513374329
],
[
0.99683678150177,
0.5,
0.24316616356372833
]
] |
{
"a": 14.33620834350586,
"b": 4.126750469207764,
"c": 8.27031421661377,
"alpha": 90,
"beta": 106.76829528808594,
"gamma": 90
}
| 12
|
Ac2Mg
|
hard_negative
| false
| null | 0
| 0.020178
| -0.019751
| true
|
[
"metallic"
] | null |
mp-1183839
|
[
"Mg",
"Dy"
] |
[
66,
66,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.1748560070991516,
0,
0.327223002910614
],
[
0.3273884952068329,
0.5,
0.15583500266075134
],
[
0.5,
0,
0
],
[
0.17261150479316711,
0,
0.844165027141571
],
[
0.3251439929008484,
0.5,
0.672776997089386
],
[
0.6748560070991516,
0.5,
0.327223002910614
],
[
0.8273885250091553,
0,
0.15583500266075134
],
[
0,
0.5,
0
],
[
0.6726114749908447,
0.5,
0.844165027141571
],
[
0.8251439929008484,
0,
0.672776997089386
]
] |
{
"a": 11.842144012451172,
"b": 3.6739931106567383,
"c": 7.163857460021973,
"alpha": 90,
"beta": 107.93079376220703,
"gamma": 90
}
| 12
|
DyMg5
|
hard_negative
| false
| null | 0
| 0.053063
| 0.020397
| true
|
[
"metallic"
] | null |
mp-1183959
|
[
"Mg",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.6604864597320557,
0.5,
0.09254665672779083
],
[
0.9894478917121887,
0.5,
0.2905287444591522
],
[
0.01055208034813404,
0.5,
0.7094712853431702
],
[
0.33951354026794434,
0.5,
0.9074533581733704
],
[
0.16048644483089447,
0,
0.09254665672779083
],
[
0.4894479215145111,
0,
0.2905287444591522
],
[
0.5105521082878113,
0,
0.7094712853431702
],
[
0.8395135402679443,
0,
0.9074533581733704
],
[
0.8061473369598389,
0,
0.41962727904319763
],
[
0.19385266304016113,
0,
0.58037269115448
],
[
0.30614733695983887,
0.5,
0.41962727904319763
],
[
0.6938526630401611,
0.5,
0.58037269115448
]
] |
{
"a": 12.761015892028809,
"b": 3.881074905395508,
"c": 9.419645309448242,
"alpha": 90,
"beta": 112.39142608642578,
"gamma": 90
}
| 12
|
Eu2Mg
|
hard_negative
| false
| null | 0
| 0.041312
| -0.001634
| true
|
[
"metallic"
] | null |
mp-1184866
|
[
"Mg",
"Ho"
] |
[
67,
67,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.32485947012901306,
0.5,
0.6715227365493774
],
[
0.1723121553659439,
0,
0.8456599712371826
],
[
0,
0.5,
0
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[
0.3276878595352173,
0.5,
0.15434002876281738
],
[
0.17514054477214813,
0,
0.32847729325294495
],
[
0.8248594403266907,
0,
0.6715227365493774
],
[
0.6723121404647827,
0.5,
0.8456599712371826
],
[
0.5,
0,
0
],
[
0.8276878595352173,
0,
0.15434002876281738
],
[
0.6751405596733093,
0.5,
0.32847729325294495
]
] |
{
"a": 11.78023910522461,
"b": 3.6670596599578857,
"c": 7.051960468292236,
"alpha": 90,
"beta": 107.93883514404297,
"gamma": 90
}
| 12
|
HoMg5
|
hard_negative
| false
| null | 0
| 0.050191
| 0.024401
| true
|
[
"metallic"
] | null |
mp-1185756
|
[
"Mg",
"Ag"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
47,
47,
47,
47
] | 12
| 2
|
[
[
0.8572714924812317,
0,
0.45527300238609314
],
[
0.14272849261760712,
0,
0.5447270274162292
],
[
0.8360580205917358,
0,
0.8930040001869202
],
[
0.16394199430942535,
0,
0.10699599981307983
],
[
0.3572714924812317,
0.5,
0.45527300238609314
],
[
0.6427285075187683,
0.5,
0.5447270274162292
],
[
0.33605799078941345,
0.5,
0.8930040001869202
],
[
0.6639419794082642,
0.5,
0.10699599981307983
],
[
0.9731335043907166,
0.5,
0.21947500109672546
],
[
0.026866499334573746,
0.5,
0.7805250287055969
],
[
0.47313350439071655,
0,
0.21947500109672546
],
[
0.5268664956092834,
0,
0.7805250287055969
]
] |
{
"a": 10.649565696716309,
"b": 3.2387659549713135,
"c": 7.348884582519531,
"alpha": 90,
"beta": 108.97661590576172,
"gamma": 90
}
| 12
|
Mg2Ag
|
hard_negative
| false
| null | 0
| 0.026463
| -0.12715
| true
|
[
"metallic"
] | null |
mp-1185777
|
[
"Mg",
"Sc"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
21,
21,
21,
21
] | 12
| 2
|
[
[
0.5279520153999329,
0.5,
0.3059845566749573
],
[
0.8057214021682739,
0.5,
0.3593670725822449
],
[
0.6942785978317261,
0,
0.6406329274177551
],
[
0.9720479846000671,
0,
0.6940154433250427
],
[
0.027951989322900772,
0,
0.3059845566749573
],
[
0.3057214021682739,
0,
0.3593670725822449
],
[
0.19427859783172607,
0.5,
0.6406329274177551
],
[
0.4720480144023895,
0.5,
0.6940154433250427
],
[
0.8616724610328674,
0.5,
0.9725529551506042
],
[
0.6383275389671326,
0,
0.027447039261460304
],
[
0.36167243123054504,
0,
0.9725529551506042
],
[
0.13832755386829376,
0.5,
0.027447039261460304
]
] |
{
"a": 11.833803176879883,
"b": 3.193845272064209,
"c": 7.660135269165039,
"alpha": 90,
"beta": 104.69100189208984,
"gamma": 90
}
| 12
|
Mg2Sc
|
hard_negative
| false
| null | 0
| 0.019675
| -0.000121
| true
|
[
"metallic"
] | null |
mp-1185838
|
[
"Mg",
"Pt"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
78,
78
] | 12
| 2
|
[
[
0.661387026309967,
0,
0.2970770001411438
],
[
0,
0,
0.5
],
[
0.838612973690033,
0.5,
0.7029229998588562
],
[
0.644707977771759,
0,
0.8552839756011963
],
[
0.855292022228241,
0.5,
0.14471599459648132
],
[
0.16138699650764465,
0.5,
0.2970770001411438
],
[
0.5,
0.5,
0.5
],
[
0.33861300349235535,
0,
0.7029229998588562
],
[
0.14470799267292023,
0.5,
0.8552839756011963
],
[
0.3552919924259186,
0,
0.14471599459648132
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 10.529789924621582,
"b": 3.3319358825683594,
"c": 7.369356632232666,
"alpha": 90,
"beta": 110.46817016601562,
"gamma": 90
}
| 12
|
Mg5Pt
|
hard_negative
| false
| null | 0
| 0.094787
| -0.279721
| true
|
[
"metallic"
] | null |
mp-1185840
|
[
"Mg",
"Ag"
] |
[
12,
12,
12,
12,
47,
47,
47,
47,
47,
47,
47,
47
] | 12
| 2
|
[
[
0.9782940149307251,
0.5,
0.2196190059185028
],
[
0.5217059850692749,
0,
0.7803810238838196
],
[
0.4782939851284027,
0,
0.2196190059185028
],
[
0.021705999970436096,
0.5,
0.7803810238838196
],
[
0.8530269861221313,
0,
0.4565249979496002
],
[
0.6469730138778687,
0.5,
0.5434749722480774
],
[
0.8200520277023315,
0,
0.8823059797286987
],
[
0.6799479722976685,
0.5,
0.11769399791955948
],
[
0.35302698612213135,
0.5,
0.4565249979496002
],
[
0.14697299897670746,
0,
0.5434749722480774
],
[
0.32005199790000916,
0.5,
0.8823059797286987
],
[
0.17994800209999084,
0,
0.11769399791955948
]
] |
{
"a": 10.595133781433105,
"b": 3.0842580795288086,
"c": 7.110993385314941,
"alpha": 90,
"beta": 108.6461181640625,
"gamma": 90
}
| 12
|
MgAg2
|
hard_negative
| false
| null | 0
| 0.017366
| -0.157109
| true
|
[
"metallic"
] | null |
mp-1185854
|
[
"Mg",
"Au"
] |
[
12,
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79
] | 12
| 2
|
[
[
0.4815079867839813,
0.5,
0.7317910194396973
],
[
0.018492000177502632,
0,
0.2682090103626251
],
[
0.9815080165863037,
0,
0.7317910194396973
],
[
0.5184919834136963,
0.5,
0.2682090103626251
],
[
0.34996500611305237,
0,
0.9442300200462341
],
[
0.15003499388694763,
0.5,
0.05576999858021736
],
[
0.3352159857749939,
0,
0.39996400475502014
],
[
0.1647839993238449,
0.5,
0.6000360250473022
],
[
0.84996497631073,
0.5,
0.9442300200462341
],
[
0.65003502368927,
0,
0.05576999858021736
],
[
0.8352159857749939,
0.5,
0.39996400475502014
],
[
0.6647840142250061,
0,
0.6000360250473022
]
] |
{
"a": 10.257475852966309,
"b": 3.0789599418640137,
"c": 7.398003101348877,
"alpha": 90,
"beta": 111.27336120605469,
"gamma": 90
}
| 12
|
MgAu2
|
hard_negative
| false
| null | 0
| 0.022813
| -0.441394
| true
|
[
"metallic"
] | null |
mp-1185865
|
[
"Mg",
"Ge"
] |
[
12,
12,
12,
12,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.11910799890756607,
0,
0.29003599286079407
],
[
0.3808920085430145,
0.5,
0.7099639773368835
],
[
0.6191080212593079,
0.5,
0.29003599286079407
],
[
0.8808919787406921,
0,
0.7099639773368835
],
[
0.37412500381469727,
0,
0.2154099941253662
],
[
0.12587499618530273,
0.5,
0.7845900058746338
],
[
0.8741250038146973,
0.5,
0.2154099941253662
],
[
0.6258749961853027,
0,
0.7845900058746338
]
] |
{
"a": 10.689279556274414,
"b": 3.1796040534973145,
"c": 4.839034080505371,
"alpha": 90,
"beta": 107.99758911132812,
"gamma": 90
}
| 12
|
MgGe
|
hard_negative
| false
| null | 0
| 0.140796
| -0.117126
| true
|
[
"metallic"
] | null |
mp-1185867
|
[
"Mg",
"Ge"
] |
[
12,
12,
12,
12,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.8152859807014465,
0,
0.34925299882888794
],
[
0.18471400439739227,
0,
0.6507470011711121
],
[
0.3152860105037689,
0.5,
0.34925299882888794
],
[
0.6847140192985535,
0.5,
0.6507470011711121
],
[
0.3803899884223938,
0.5,
0.9854400157928467
],
[
0.6196100115776062,
0.5,
0.014560000039637089
],
[
0.02923399955034256,
0.5,
0.2936210036277771
],
[
0.970766007900238,
0.5,
0.7063789963722229
],
[
0.8803899884223938,
0,
0.9854400157928467
],
[
0.11960999667644501,
0,
0.014560000039637089
],
[
0.529233992099762,
0,
0.2936210036277771
],
[
0.47076600790023804,
0,
0.7063789963722229
]
] |
{
"a": 11.042969703674316,
"b": 3.6996920108795166,
"c": 6.815164089202881,
"alpha": 90,
"beta": 118.17247009277344,
"gamma": 90
}
| 12
|
MgGe2
|
hard_negative
| false
| null | 0
| 0.183822
| 0.011874
| true
|
[
"metallic"
] | null |
mp-1185877
|
[
"Mg",
"Hg"
] |
[
12,
12,
12,
12,
80,
80,
80,
80,
80,
80,
80,
80
] | 12
| 2
|
[
[
0.3613957464694977,
0.5,
0.45898860692977905
],
[
0.13860425353050232,
0,
0.541011393070221
],
[
0.8613957166671753,
0,
0.45898860692977905
],
[
0.6386042833328247,
0.5,
0.541011393070221
],
[
0.306791216135025,
0.5,
0.8487948775291443
],
[
0.19320878386497498,
0,
0.15120510756969452
],
[
0.4730682671070099,
0,
0.21234360337257385
],
[
0.026931729167699814,
0.5,
0.7876563668251038
],
[
0.8067912459373474,
0,
0.8487948775291443
],
[
0.6932087540626526,
0.5,
0.15120510756969452
],
[
0.9730682969093323,
0.5,
0.21234360337257385
],
[
0.5269317030906677,
0,
0.7876563668251038
]
] |
{
"a": 12.739225387573242,
"b": 3.402740716934204,
"c": 6.641098976135254,
"alpha": 90,
"beta": 111.86567687988281,
"gamma": 90
}
| 12
|
MgHg2
|
hard_negative
| false
| null | 0
| 0.039178
| -0.092308
| true
|
[
"metallic"
] | null |
mp-1185905
|
[
"Mg",
"In"
] |
[
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49
] | 12
| 2
|
[
[
0.1406957507133484,
0.5,
0.03221254050731659
],
[
0.3593042492866516,
0,
0.9677874445915222
],
[
0.6406957507133484,
0,
0.03221254050731659
],
[
0.8593042492866516,
0.5,
0.9677874445915222
],
[
0.4756772220134735,
0.5,
0.704920768737793
],
[
0.19488659501075745,
0.5,
0.6416282653808594
],
[
0.30511340498924255,
0,
0.358371764421463
],
[
0.024322770535945892,
0,
0.2950792610645294
],
[
0.9756772518157959,
0,
0.704920768737793
],
[
0.6948866248130798,
0,
0.6416282653808594
],
[
0.8051133751869202,
0.5,
0.358371764421463
],
[
0.5243227481842041,
0.5,
0.2950792610645294
]
] |
{
"a": 12.948917388916016,
"b": 3.286168336868286,
"c": 7.161653518676758,
"alpha": 90,
"beta": 107.47493743896484,
"gamma": 90
}
| 12
|
MgIn2
|
hard_negative
| false
| null | 0
| 0.043251
| -0.007424
| true
|
[
"metallic"
] | null |
mp-1185919
|
[
"Mg",
"Pb"
] |
[
12,
12,
12,
12,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.6250795722007751,
0.5,
0.3009040057659149
],
[
0.8749204277992249,
0,
0.6990960240364075
],
[
0.12507955729961395,
0,
0.3009040057659149
],
[
0.37492045760154724,
0.5,
0.6990960240364075
],
[
0.3801335096359253,
0,
0.20943647623062134
],
[
0.6198664903640747,
0,
0.7905635237693787
],
[
0.8801335096359253,
0.5,
0.20943647623062134
],
[
0.1198665052652359,
0.5,
0.7905635237693787
]
] |
{
"a": 11.456864356994629,
"b": 3.5318410396575928,
"c": 5.296736240386963,
"alpha": 90,
"beta": 106.01425170898438,
"gamma": 90
}
| 12
|
MgPb
|
hard_negative
| false
| null | 0
| 0.024581
| -0.002699
| true
|
[
"metallic"
] | null |
mp-1185928
|
[
"Mg",
"Pb"
] |
[
12,
12,
12,
12,
82,
82,
82,
82,
82,
82,
82,
82
] | 12
| 2
|
[
[
0.9712619781494141,
0.5,
0.1970590054988861
],
[
0.5287380218505859,
0,
0.8029410243034363
],
[
0.47126200795173645,
0,
0.1970590054988861
],
[
0.028737999498844147,
0.5,
0.8029410243034363
],
[
0.67644202709198,
0.5,
0.12688300013542175
],
[
0.8668339848518372,
0,
0.4681850075721741
],
[
0.6331660151481628,
0.5,
0.5318149924278259
],
[
0.82355797290802,
0,
0.8731170296669006
],
[
0.1764419972896576,
0,
0.12688300013542175
],
[
0.36683401465415955,
0.5,
0.4681850075721741
],
[
0.13316600024700165,
0,
0.5318149924278259
],
[
0.3235580027103424,
0.5,
0.8731170296669006
]
] |
{
"a": 13.08141040802002,
"b": 3.4873239994049072,
"c": 7.902812480926514,
"alpha": 90,
"beta": 106.55552673339844,
"gamma": 90
}
| 12
|
MgPb2
|
hard_negative
| false
| null | 0
| 0.032977
| 0.01479
| true
|
[
"metallic"
] | null |
mp-1185946
|
[
"Mg",
"Pt"
] |
[
12,
12,
12,
12,
78,
78,
78,
78,
78,
78,
78,
78
] | 12
| 2
|
[
[
0.9699234962463379,
0.5,
0.20450350642204285
],
[
0.03007650002837181,
0.5,
0.7954965233802795
],
[
0.4699234962463379,
0,
0.20450350642204285
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[
0.5300765037536621,
0,
0.7954965233802795
],
[
0.8613914847373962,
0,
0.4810805022716522
],
[
0.13860850036144257,
0,
0.5189195275306702
],
[
0.8114290237426758,
0,
0.8682674765586853
],
[
0.1885710060596466,
0,
0.1317324936389923
],
[
0.36139151453971863,
0.5,
0.4810805022716522
],
[
0.6386085152626038,
0.5,
0.5189195275306702
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[
0.3114289939403534,
0.5,
0.8682674765586853
],
[
0.6885709762573242,
0.5,
0.1317324936389923
]
] |
{
"a": 10.242993354797363,
"b": 2.8551533222198486,
"c": 6.836024761199951,
"alpha": 90,
"beta": 106.4788818359375,
"gamma": 90
}
| 12
|
MgPt2
|
hard_negative
| false
| null | 0
| 0.052846
| -0.559503
| true
|
[
"metallic"
] | null |
mp-1185956
|
[
"Mg",
"Sc"
] |
[
12,
12,
12,
12,
21,
21,
21,
21,
21,
21,
21,
21
] | 12
| 2
|
[
[
0.8604506254196167,
0.5,
0.9746870994567871
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[
0.6395493745803833,
0,
0.02531290054321289
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[
0.3604505956172943,
0,
0.9746870994567871
],
[
0.1395493894815445,
0.5,
0.02531290054321289
],
[
0.5250764489173889,
0.5,
0.3068411946296692
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[
0.8035337328910828,
0.5,
0.3660062551498413
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[
0.6964662671089172,
0,
0.6339937448501587
],
[
0.9749235510826111,
0,
0.6931588053703308
],
[
0.02507643960416317,
0,
0.3068411946296692
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[
0.30353373289108276,
0,
0.3660062551498413
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0.19646626710891724,
0.5,
0.6339937448501587
],
[
0.4749235510826111,
0.5,
0.6931588053703308
]
] |
{
"a": 11.956000328063965,
"b": 3.2717716693878174,
"c": 7.688035488128662,
"alpha": 90,
"beta": 104.13360595703125,
"gamma": 90
}
| 12
|
MgSc2
|
hard_negative
| false
| null | 0
| 0.029344
| 0.000639
| true
|
[
"metallic"
] | null |
mp-1185973
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.37326693534851074,
0,
0.23144713044166565
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[
0.12673304975032806,
0.5,
0.7685528993606567
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[
0.8732669353485107,
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0.23144713044166565
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[
0.6267330646514893,
0,
0.7685528993606567
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[
0.11145205050706863,
0,
0.25503385066986084
],
[
0.38854795694351196,
0.5,
0.7449661493301392
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[
0.611452043056488,
0.5,
0.25503385066986084
],
[
0.888547956943512,
0,
0.7449661493301392
]
] |
{
"a": 11.322259902954102,
"b": 3.527449131011963,
"c": 5.030755519866943,
"alpha": 90,
"beta": 107.18792724609375,
"gamma": 90
}
| 12
|
MgSn
|
hard_negative
| false
| null | 0
| 0.031658
| -0.093666
| true
|
[
"metallic"
] | null |
mp-1186248
|
[
"F",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 48
| 2
|
[
[
0.25635799765586853,
0,
0.12758000195026398
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0.7436419725418091,
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0.8724200129508972
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0.5,
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[
0.7563580274581909,
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0.24364200234413147,
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0.19621899724006653,
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[
0,
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0.106905996799469,
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0.893094003200531,
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0.6265349984169006,
0.9029369950294495,
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[
0.37346500158309937,
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[
0.12639150023460388,
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[
0.8736085295677185,
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0.8736085295677185,
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[
0.12639150023460388,
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0.3500939905643463
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0.6133480072021484,
0.6826040148735046,
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0.38665199279785156,
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0.38665199279785156,
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[
0.6133480072021484,
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0.6136770248413086,
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[
0.3863230049610138,
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0.6136770248413086,
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[
0.606905996799469,
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[
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0.8734650015830994,
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0.23021200299263
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[
0.12653499841690063,
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[
0.12653499841690063,
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[
0.8734650015830994,
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[
0.3736084997653961,
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[
0.3736084997653961,
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[
0.6263914704322815,
0.4099915027618408,
0.3500939905643463
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[
0.11334799975156784,
0.18260399997234344,
0.8209589719772339
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[
0.8866519927978516,
0.18260399997234344,
0.17904099822044373
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[
0.8866519927978516,
0.8173959851264954,
0.17904099822044373
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[
0.11334799975156784,
0.8173959851264954,
0.8209589719772339
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[
0.1136770024895668,
0.28186801075935364,
0.33745500445365906
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[
0.8863229751586914,
0.28186801075935364,
0.6625450253486633
],
[
0.8863229751586914,
0.7181320190429688,
0.6625450253486633
],
[
0.1136770024895668,
0.7181320190429688,
0.33745500445365906
]
] |
{
"a": 9.768763542175293,
"b": 14.512999534606934,
"c": 4.890430927276611,
"alpha": 90,
"beta": 91.81913757324219,
"gamma": 90
}
| 12
|
NbF5
|
general_inorganic
| false
| null | 4.399
| 0.050584
| -3.108309
| false
|
[
"halide"
] | null |
mp-1186252
|
[
"Mg",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8510163426399231,
0,
0.43503496050834656
],
[
0.6489836573600769,
0.5,
0.5649650692939758
],
[
0.8368080854415894,
0,
0.9092575311660767
],
[
0.6631919145584106,
0.5,
0.09074243903160095
],
[
0.3510163426399231,
0.5,
0.43503496050834656
],
[
0.1489836573600769,
0,
0.5649650692939758
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[
0.33680811524391174,
0.5,
0.9092575311660767
],
[
0.16319188475608826,
0,
0.09074243903160095
],
[
0.9919297695159912,
0.5,
0.2299836128950119
],
[
0.5080702304840088,
0,
0.7700163722038269
],
[
0.4919297695159912,
0,
0.2299836128950119
],
[
0.008070229552686214,
0.5,
0.7700163722038269
]
] |
{
"a": 13.329536437988281,
"b": 3.840702772140503,
"c": 7.755982398986816,
"alpha": 90,
"beta": 106.53334045410156,
"gamma": 90
}
| 12
|
Nd2Mg
|
hard_negative
| false
| null | 0
| 0.030726
| -0.031798
| true
|
[
"metallic"
] | null |
mp-1186484
|
[
"Mg",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
61,
61,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8487393856048584,
0,
0.430397629737854
],
[
0.6512606143951416,
0.5,
0.569602370262146
],
[
0.8397741913795471,
0,
0.9138333201408386
],
[
0.6602258086204529,
0.5,
0.08616665750741959
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[
0.3487393856048584,
0.5,
0.430397629737854
],
[
0.1512606143951416,
0,
0.569602370262146
],
[
0.3397741913795471,
0.5,
0.9138333201408386
],
[
0.16022582352161407,
0,
0.08616665750741959
],
[
0.9953710436820984,
0.5,
0.23627841472625732
],
[
0.5046289563179016,
0,
0.7637215852737427
],
[
0.4953710734844208,
0,
0.23627841472625732
],
[
0.004628929775208235,
0.5,
0.7637215852737427
]
] |
{
"a": 13.357889175415039,
"b": 3.809345006942749,
"c": 7.644357681274414,
"alpha": 90,
"beta": 106.57295989990234,
"gamma": 90
}
| 12
|
Pm2Mg
|
hard_negative
| false
| null | 0
| 0.029019
| -0.031031
| true
|
[
"metallic"
] | null |
mp-1186686
|
[
"Mg",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.1512206643819809,
0,
0.5700576305389404
],
[
0.3487793207168579,
0.5,
0.42994236946105957
],
[
0.15809491276741028,
0,
0.08407554030418396
],
[
0.3419050872325897,
0.5,
0.9159244894981384
],
[
0.6512206792831421,
0.5,
0.5700576305389404
],
[
0.8487793207168579,
0,
0.42994236946105957
],
[
0.6580948829650879,
0.5,
0.08407554030418396
],
[
0.8419051170349121,
0,
0.9159244894981384
],
[
0.004129420034587383,
0.5,
0.7580146193504333
],
[
0.49587059020996094,
0,
0.24198541045188904
],
[
0.5041294097900391,
0,
0.7580146193504333
],
[
0.9958705902099609,
0.5,
0.24198541045188904
]
] |
{
"a": 13.321686744689941,
"b": 3.9104440212249756,
"c": 7.821098804473877,
"alpha": 90,
"beta": 107.07289123535156,
"gamma": 90
}
| 12
|
Pr2Mg
|
hard_negative
| false
| null | 0
| 0.034541
| -0.025791
| true
|
[
"metallic"
] | null |
mp-1186819
|
[
"Mg",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.38062798976898193,
0.5,
0.43816500902175903
],
[
0.11937200278043747,
0,
0.561834990978241
],
[
0.34292298555374146,
0.5,
0.9072409868240356
],
[
0.15707699954509735,
0,
0.09275899827480316
],
[
0.8806279897689819,
0,
0.43816500902175903
],
[
0.6193720102310181,
0.5,
0.561834990978241
],
[
0.8429229855537415,
0,
0.9072409868240356
],
[
0.6570770144462585,
0.5,
0.09275899827480316
],
[
0.4976690113544464,
0,
0.17559100687503815
],
[
0.002331000054255128,
0.5,
0.824409008026123
],
[
0.997668981552124,
0.5,
0.17559100687503815
],
[
0.502331018447876,
0,
0.824409008026123
]
] |
{
"a": 19.42670249938965,
"b": 4.453472137451172,
"c": 8.980742454528809,
"alpha": 90,
"beta": 104.990234375,
"gamma": 90
}
| 12
|
Rb2Mg
|
hard_negative
| false
| null | 0
| 0.228539
| 0.228539
| true
|
[
"metallic"
] | null |
mp-1187012
|
[
"Mg",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8466809391975403,
0,
0.42781561613082886
],
[
0.6533190608024597,
0.5,
0.5721843838691711
],
[
0.8402741551399231,
0,
0.9157471656799316
],
[
0.6597258448600769,
0.5,
0.08425281941890717
],
[
0.3466809391975403,
0.5,
0.42781561613082886
],
[
0.15331906080245972,
0,
0.5721843838691711
],
[
0.3402741551399231,
0.5,
0.9157471656799316
],
[
0.1597258448600769,
0,
0.08425281941890717
],
[
0.9964637160301208,
0.5,
0.24153992533683777
],
[
0.5035362839698792,
0,
0.7584601044654846
],
[
0.49646374583244324,
0,
0.24153992533683777
],
[
0.003536259988322854,
0.5,
0.7584601044654846
]
] |
{
"a": 13.30027961730957,
"b": 3.782748222351074,
"c": 7.592970371246338,
"alpha": 90,
"beta": 106.50619506835938,
"gamma": 90
}
| 12
|
Sm2Mg
|
hard_negative
| false
| null | 0
| 0.027001
| -0.029346
| true
|
[
"metallic"
] | null |
mp-1187021
|
[
"Mg",
"Sm"
] |
[
62,
62,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.8257941007614136,
0,
0.670430064201355
],
[
0.6690999269485474,
0.5,
0.8429973125457764
],
[
0,
0.5,
0
],
[
0.8309000730514526,
0,
0.15700267255306244
],
[
0.6742058992385864,
0.5,
0.329569935798645
],
[
0.3257940709590912,
0.5,
0.670430064201355
],
[
0.16909994184970856,
0,
0.8429973125457764
],
[
0.5,
0,
0
],
[
0.33090007305145264,
0.5,
0.15700267255306244
],
[
0.17420591413974762,
0,
0.329569935798645
]
] |
{
"a": 14.147526741027832,
"b": 3.1943976879119873,
"c": 6.7344465255737305,
"alpha": 90,
"beta": 103.03079986572266,
"gamma": 90
}
| 12
|
SmMg5
|
hard_negative
| false
| null | 0
| 0.068189
| 0.013051
| true
|
[
"metallic"
] | null |
mp-1188069
|
[
"Ni",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 36
| 2
|
[
[
0.730327844619751,
0,
0.11355914175510406
],
[
0.785624086856842,
0,
0.38576802611351013
],
[
0.21437592804431915,
0,
0.6142319440841675
],
[
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| 12
|
Al13Fe4
|
hard_negative
| false
| null | 0
| 0
| -0.32675
| true
|
[
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mp-1203
|
[
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{
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| 12
|
TiO
|
hard_negative
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| 0.052573
| -2.855383
| true
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[
"oxide",
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mp-1203015
|
[
"Br",
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| 12
|
TaBr5
|
general_inorganic
| false
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| 0.000183
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| false
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[
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mp-1203489
|
[
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Al13Rh4
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mp-1205422
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Hf2Co7
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| 12
|
V7O4
|
hard_negative
| false
| null | 0
| 0.648072
| -0.888017
| true
|
[
"oxide",
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mp-1205567
|
[
"Br",
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[
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| 12
|
Y2Br3
|
general_inorganic
| false
| null | 0.6648
| 0.005705
| -1.838593
| false
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[
"halide"
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mp-1205858
|
[
"Ni",
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[
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{
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| 12
|
Hf2Ni7
|
hard_negative
| false
| null | 0
| 0.021984
| -0.438121
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[
"metallic"
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mp-1205955
|
[
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| 12
|
K5Bi4
|
hard_negative
| false
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| 0
| -0.484768
| true
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[
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mp-1206058
|
[
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| 12
|
TlCl3
|
general_inorganic
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| 0
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[
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mp-1206891
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[
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| 12
|
RhI3
|
general_inorganic
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[
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mp-1207439
|
[
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Zr5Zn39
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mp-1207504
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| 12
|
Y8Te3
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hard_negative
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mp-1207855
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V5Te8
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}
| 12
|
V5Se8
|
hard_negative
| false
| null | 0
| 0
| -0.943727
| true
|
[
"metallic"
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mp-1207993
|
[
"Ga",
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| 12
|
Tm5Ga3
|
hard_negative
| false
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| 0.011205
| -0.594515
| true
|
[
"metallic"
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mp-1208221
|
[
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| 12
|
Ti5Te8
|
hard_negative
| false
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| 0
| -0.849828
| true
|
[
"metallic"
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mp-1208223
|
[
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| 12
|
Ti5S8
|
hard_negative
| false
| null | 0
| 0
| -1.696053
| true
|
[
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mp-1209538
|
[
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[
37,
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37,
37,
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42,
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42
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| 2
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| 12
|
Rb2Mo
|
hard_negative
| false
| null | 0
| 1.071104
| 1.071104
| true
|
[
"metallic"
] | null |
mp-1210567
|
[
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| 12
|
MnZn13
|
hard_negative
| false
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| -0.018656
| true
|
[
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mp-1210677
|
[
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| 12
|
Mg2Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.345407
| true
|
[
"metallic"
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mp-1211583
|
[
"C",
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[
19,
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6,
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6
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| 2
|
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| 12
|
KC2
|
hard_negative
| false
| null | 0.0674
| 1.324901
| 1.290228
| false
| null | null |
mp-1213182
|
[
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| 12
|
Fe13Mo9
|
hard_negative
| false
| null | 0
| 0
| -0.004351
| true
|
[
"metallic"
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mp-1213313
|
[
"Ga",
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[
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| 2
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{
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| 12
|
Eu5Ga3
|
hard_negative
| false
| null | 0
| 0.04999
| -0.39349
| true
|
[
"metallic"
] | null |
mp-1213754
|
[
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| 2
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{
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| 12
|
Cr5Te8
|
hard_negative
| false
| null | 0
| 0
| -0.474905
| true
|
[
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mp-1213756
|
[
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| 2
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Cr7Te8
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mp-1215090
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| 12
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Al19Co6
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hard_negative
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mp-1215137
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| 12
|
CS30
|
hard_negative
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[
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mp-1215522
|
[
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| 12
|
ZnNi
|
hard_negative
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mp-1215598
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[
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0.5,
0.7516791820526123
],
[
0.25129616260528564,
0.3299944996833801,
0.7638806700706482
],
[
0.7512961626052856,
0.17000550031661987,
0.7638806700706482
],
[
0.7487038373947144,
0.3299944996833801,
0.236119344830513
],
[
0.24870382249355316,
0.17000550031661987,
0.236119344830513
],
[
0.2448517382144928,
0.5,
0.2483207881450653
]
] |
{
"a": 6.5312275886535645,
"b": 11.31760311126709,
"c": 6.6642632484436035,
"alpha": 90,
"beta": 109.16116333007812,
"gamma": 90
}
| 12
|
Zr2Se3
|
hard_negative
| false
| null | 0
| 0
| -1.582649
| true
|
[
"metallic"
] | null |
mp-1215649
|
[
"Fe",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
26,
26
] | 28
| 2
|
[
[
0.4143264889717102,
0.20610350370407104,
0.6936889886856079
],
[
0.4143264889717102,
0.793896496295929,
0.6936889886856079
],
[
0.5856735110282898,
0.793896496295929,
0.3063110113143921
],
[
0.5856735110282898,
0.20610350370407104,
0.3063110113143921
],
[
0.7729949951171875,
0,
0.6401039958000183
],
[
0.2270050048828125,
0,
0.3598960041999817
],
[
0.3300355076789856,
0.3210524916648865,
0.18461400270462036
],
[
0.3300355076789856,
0.6789475083351135,
0.18461400270462036
],
[
0.6699644923210144,
0.6789475083351135,
0.8153859972953796
],
[
0.6699644923210144,
0.3210524916648865,
0.8153859972953796
],
[
0.3920550048351288,
0,
0.07855399698019028
],
[
0.6079450249671936,
0,
0.9214460253715515
],
[
0,
0,
0.5
],
[
0.9143264889717102,
0.706103503704071,
0.6936889886856079
],
[
0.9143264889717102,
0.29389649629592896,
0.6936889886856079
],
[
0.0856735035777092,
0.29389649629592896,
0.3063110113143921
],
[
0.0856735035777092,
0.706103503704071,
0.3063110113143921
],
[
0.2729949951171875,
0.5,
0.6401039958000183
],
[
0.7270050048828125,
0.5,
0.3598960041999817
],
[
0.8300355076789856,
0.8210524916648865,
0.18461400270462036
],
[
0.8300355076789856,
0.17894749343395233,
0.18461400270462036
],
[
0.1699645072221756,
0.17894749343395233,
0.8153859972953796
],
[
0.1699645072221756,
0.8210524916648865,
0.8153859972953796
],
[
0.8920549750328064,
0.5,
0.07855399698019028
],
[
0.10794500261545181,
0.5,
0.9214460253715515
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 10.734565734863281,
"b": 7.586137771606445,
"c": 5.2628865242004395,
"alpha": 90,
"beta": 102.31282806396484,
"gamma": 90
}
| 12
|
Zn13Fe
|
hard_negative
| false
| null | 0
| 0.101978
| 0.071132
| true
|
[
"metallic"
] | null |
mp-1216463
|
[
"S",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30
| 2
|
[
[
0.5,
0.7491130232810974,
0.5
],
[
0.5,
0.250887006521225,
0.5
],
[
0.2474139928817749,
0.5,
0.49448299407958984
],
[
0.7525860071182251,
0.5,
0.5055170059204102
],
[
0.25,
0.25,
0
],
[
0.25,
0.75,
0
],
[
0,
0,
0
],
[
0,
0.24911299347877502,
0.5
],
[
0,
0.7508869767189026,
0.5
],
[
0.7474139928817749,
0,
0.49448299407958984
],
[
0.2525860071182251,
0,
0.5055170059204102
],
[
0.75,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.5,
0.5,
0
],
[
0.7945389747619629,
0.746408998966217,
0.7536020278930664
],
[
0.7945389747619629,
0.25359100103378296,
0.7536020278930664
],
[
0.5403590202331543,
0.5,
0.7475029826164246
],
[
0.5415940284729004,
0,
0.7553460001945496
],
[
0.458406001329422,
0,
0.24465399980545044
],
[
0.4596410095691681,
0.5,
0.25249698758125305
],
[
0.20546099543571472,
0.746408998966217,
0.24639800190925598
],
[
0.20546099543571472,
0.25359100103378296,
0.24639800190925598
],
[
0.2945390045642853,
0.24640899896621704,
0.7536020278930664
],
[
0.2945390045642853,
0.753591001033783,
0.7536020278930664
],
[
0.040359001606702805,
0,
0.7475029826164246
],
[
0.041593998670578,
0.5,
0.7553460001945496
],
[
0.9584059715270996,
0.5,
0.24465399980545044
],
[
0.9596409797668457,
0,
0.25249698758125305
],
[
0.7054610252380371,
0.24640899896621704,
0.24639800190925598
],
[
0.7054610252380371,
0.753591001033783,
0.24639800190925598
]
] |
{
"a": 11.069851875305176,
"b": 6.390076160430908,
"c": 8.17857551574707,
"alpha": 90,
"beta": 132.55995178222656,
"gamma": 90
}
| 12
|
V7S8
|
hard_negative
| false
| null | 0
| 0.118457
| -1.172572
| true
|
[
"sulfide",
"metallic"
] | null |
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