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-1016225
|
[
"Mg",
"Cr"
] |
[
12,
12,
12,
24
] | 4
| 2
|
[
[
0,
0,
0.6626893281936646
],
[
0,
0.5,
0.32942765951156616
],
[
0.5,
0.5,
0.8407884836196899
],
[
0.5,
0,
0.16709449887275696
]
] |
{
"a": 3.096858501434326,
"b": 4.974456787109375,
"c": 5.3503007888793945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Cr
|
hard_negative
| false
| null | 0
| 0.316859
| 0.316859
| true
|
[
"metallic"
] | null |
mp-1016226
|
[
"Mg",
"Rb"
] |
[
37,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0.1333789974451065
],
[
0.5,
0,
0.6530619859695435
],
[
0.5,
0.5,
0.43987300992012024
],
[
0,
0.5,
0.7736859917640686
]
] |
{
"a": 3.332474946975708,
"b": 5.219821929931641,
"c": 7.971049785614014,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
RbMg3
|
hard_negative
| false
| null | 0
| 0.258726
| 0.258726
| true
|
[
"metallic"
] | null |
mp-1016228
|
[
"Mg",
"Co"
] |
[
12,
12,
12,
27
] | 4
| 2
|
[
[
0,
0,
0.6699590086936951
],
[
0,
0.5,
0.31536000967025757
],
[
0.5,
0.5,
0.8524289727210999
],
[
0.5,
0,
0.16225099563598633
]
] |
{
"a": 3.0454928874969482,
"b": 4.602405071258545,
"c": 5.030919075012207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Co
|
hard_negative
| false
| null | 0
| 0.226264
| 0.226264
| true
|
[
"metallic"
] | null |
mp-1016229
|
[
"Mg",
"Ni"
] |
[
12,
12,
12,
28
] | 4
| 2
|
[
[
0,
0,
0.673412024974823
],
[
0,
0.5,
0.3148050010204315
],
[
0.5,
0.5,
0.843982994556427
],
[
0.5,
0,
0.16779999434947968
]
] |
{
"a": 3.1005859375,
"b": 4.655794143676758,
"c": 5.002371788024902,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Ni
|
hard_negative
| false
| null | 0
| 0.181418
| 0.066643
| true
|
[
"metallic"
] | null |
mp-1016231
|
[
"Mg",
"Cs"
] |
[
55,
12,
12,
12
] | 4
| 2
|
[
[
0.5,
0,
0.13759300112724304
],
[
0,
0,
0.6641889810562134
],
[
0,
0.5,
0.449180006980896
],
[
0.5,
0.5,
0.7490379810333252
]
] |
{
"a": 3.7526040077209473,
"b": 4.9007568359375,
"c": 8.434516906738281,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
CsMg3
|
hard_negative
| false
| null | 0
| 0.276177
| 0.276177
| true
|
[
"metallic"
] | null |
mp-1016233
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
13
] | 4
| 2
|
[
[
0,
0,
0.6687756180763245
],
[
0,
0.5,
0.32565245032310486
],
[
0.5,
0.5,
0.837814450263977
],
[
0.5,
0,
0.16775649785995483
]
] |
{
"a": 3.1457085609436035,
"b": 4.8904571533203125,
"c": 5.340193271636963,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Al
|
hard_negative
| false
| null | 0
| 0.055966
| 0.050328
| true
|
[
"metallic"
] | null |
mp-1016234
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
83
] | 4
| 2
|
[
[
0,
0,
0.6677550077438354
],
[
0,
0.5,
0.33883899450302124
],
[
0.5,
0.5,
0.8275650143623352
],
[
0.5,
0,
0.1658419966697693
]
] |
{
"a": 3.396224021911621,
"b": 5.312504768371582,
"c": 5.610980987548828,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Bi
|
hard_negative
| false
| null | 0
| 0.106248
| -0.005418
| true
|
[
"metallic"
] | null |
mp-1016235
|
[
"Mg",
"Ca"
] |
[
20,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0.17339900135993958
],
[
0.5,
0,
0.6631320118904114
],
[
0.5,
0.5,
0.34401100873947144
],
[
0,
0.5,
0.8194569945335388
]
] |
{
"a": 3.52927303314209,
"b": 5.374360084533691,
"c": 5.797461032867432,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
CaMg3
|
hard_negative
| false
| null | 0
| 0.108876
| 0.020752
| true
|
[
"metallic"
] | null |
mp-1016236
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
51
] | 4
| 2
|
[
[
0,
0,
0.6675390005111694
],
[
0,
0.5,
0.3349420130252838
],
[
0.5,
0.5,
0.8317930102348328
],
[
0.5,
0,
0.16572600603103638
]
] |
{
"a": 3.2845261096954346,
"b": 5.218539237976074,
"c": 5.524086952209473,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Sb
|
hard_negative
| false
| null | 0
| 0.180852
| -0.08673
| true
|
[
"metallic"
] | null |
mp-1016237
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
48
] | 4
| 2
|
[
[
0,
0,
0.6692504286766052
],
[
0,
0.5,
0.3304280936717987
],
[
0.5,
0.5,
0.8332371115684509
],
[
0.5,
0,
0.16708539426326752
]
] |
{
"a": 3.2061800956726074,
"b": 5.028388500213623,
"c": 5.349426746368408,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Cd
|
hard_negative
| false
| null | 0
| 0.023521
| -0.027347
| true
|
[
"metallic"
] | null |
mp-1016238
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
50
] | 4
| 2
|
[
[
0,
0,
0.6669930219650269
],
[
0,
0.5,
0.33351999521255493
],
[
0.5,
0.5,
0.8331720232963562
],
[
0.5,
0,
0.16631600260734558
]
] |
{
"a": 3.3158040046691895,
"b": 5.18597412109375,
"c": 5.4410600662231445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Sn
|
hard_negative
| false
| null | 0
| 0.07793
| -0.047394
| true
|
[
"metallic"
] | null |
mp-1016239
|
[
"Mg",
"Hf"
] |
[
72,
12,
12,
12
] | 4
| 2
|
[
[
0.5,
0,
0.15988199412822723
],
[
0,
0,
0.6580849885940552
],
[
0,
0.5,
0.33285000920295715
],
[
0.5,
0.5,
0.8491830229759216
]
] |
{
"a": 3.0257339477539062,
"b": 5.089323043823242,
"c": 5.793508052825928,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
HfMg3
|
hard_negative
| false
| null | 0
| 0.1943
| 0.1943
| true
|
[
"metallic"
] | null |
mp-1016241
|
[
"Mg",
"Mn"
] |
[
12,
12,
12,
25
] | 4
| 2
|
[
[
0.5,
0,
0.6661540269851685
],
[
0.5,
0.5,
0.323852002620697
],
[
0,
0.5,
0.8422769904136658
],
[
0,
0,
0.16771599650382996
]
] |
{
"a": 3.0951430797576904,
"b": 4.900467872619629,
"c": 5.301453113555908,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Mn
|
hard_negative
| false
| null | 0
| 0.216724
| 0.216724
| true
|
[
"metallic"
] | null |
mp-1016242
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
22
] | 4
| 2
|
[
[
0,
0,
0.6637449860572815
],
[
0,
0.5,
0.32300299406051636
],
[
0.5,
0.5,
0.8459569811820984
],
[
0.5,
0,
0.16729499399662018
]
] |
{
"a": 3.06740403175354,
"b": 5.04957389831543,
"c": 5.474637031555176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Ti
|
hard_negative
| false
| null | 0
| 0.200187
| 0.200187
| true
|
[
"metallic"
] | null |
mp-1016243
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
30
] | 4
| 2
|
[
[
0,
0,
0.6743506193161011
],
[
0,
0.5,
0.32010146975517273
],
[
0.5,
0.5,
0.8354116678237915
],
[
0.5,
0,
0.1701362133026123
]
] |
{
"a": 3.170619487762451,
"b": 4.835576057434082,
"c": 5.171157360076904,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Zn
|
hard_negative
| false
| null | 0
| 0.068352
| 0.015225
| true
|
[
"metallic"
] | null |
mp-1016250
|
[
"B",
"Mg"
] |
[
12,
12,
12,
5
] | 4
| 2
|
[
[
0,
0,
0.7114779949188232
],
[
0,
0.5,
0.3062880039215088
],
[
0.5,
0.5,
0.8513259887695312
],
[
0.5,
0,
0.13090799748897552
]
] |
{
"a": 3.2841761112213135,
"b": 4.290501117706299,
"c": 4.922924041748047,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3B
|
hard_negative
| false
| null | 0
| 0.655996
| 0.590032
| true
|
[
"metallic"
] | null |
mp-1016254
|
[
"Mg",
"Ce"
] |
[
58,
12,
12,
12
] | 4
| 2
|
[
[
0.5,
0,
0.15494200587272644
],
[
0,
0,
0.6528570055961609
],
[
0,
0.5,
0.36075401306152344
],
[
0.5,
0.5,
0.8314480185508728
]
] |
{
"a": 3.132934093475342,
"b": 5.312911033630371,
"c": 6.225465774536133,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
CeMg3
|
hard_negative
| false
| null | 0
| 0.11283
| 0.058241
| true
|
[
"metallic"
] | null |
mp-1016257
|
[
"Mg",
"W"
] |
[
12,
12,
12,
74
] | 4
| 2
|
[
[
0,
0,
0.6543819904327393
],
[
0,
0.5,
0.326867014169693
],
[
0.5,
0.5,
0.8650950193405151
],
[
0.5,
0,
0.153657004237175
]
] |
{
"a": 2.8549509048461914,
"b": 4.914684772491455,
"c": 5.3942341804504395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3W
|
hard_negative
| false
| null | 0
| 0.448102
| 0.448102
| true
|
[
"metallic"
] | null |
mp-1016260
|
[
"Mg",
"Fe"
] |
[
12,
12,
12,
26
] | 4
| 2
|
[
[
0.5,
0,
0.6631730198860168
],
[
0.5,
0.5,
0.3201740086078644
],
[
0,
0.5,
0.8578410148620605
],
[
0,
0,
0.1588129997253418
]
] |
{
"a": 2.9333910942077637,
"b": 4.669568061828613,
"c": 5.148821830749512,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3Fe
|
hard_negative
| false
| null | 0
| 0.283999
| 0.283999
| true
|
[
"metallic"
] | null |
mp-1016263
|
[
"Mg",
"V"
] |
[
12,
12,
12,
23
] | 4
| 2
|
[
[
0,
0,
0.6565260291099548
],
[
0,
0.5,
0.33320099115371704
],
[
0.5,
0.5,
0.8525069952011108
],
[
0.5,
0,
0.1577650010585785
]
] |
{
"a": 2.9978508949279785,
"b": 4.983641147613525,
"c": 5.4385151863098145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Mg3V
|
hard_negative
| false
| null | 0
| 0.332123
| 0.332123
| true
|
[
"metallic"
] | null |
mp-1016283
|
[
"Mg",
"Sr"
] |
[
38,
12,
12,
12
] | 4
| 2
|
[
[
0.5,
0,
0.16173900663852692
],
[
0,
0,
0.6563310027122498
],
[
0,
0.5,
0.37338200211524963
],
[
0.5,
0.5,
0.8085479736328125
]
] |
{
"a": 3.48191499710083,
"b": 5.4448418617248535,
"c": 6.303415775299072,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
SrMg3
|
hard_negative
| false
| null | 0
| 0.163065
| 0.086132
| true
|
[
"metallic"
] | null |
mp-1016287
|
[
"Mg",
"K"
] |
[
19,
12,
12,
12
] | 4
| 2
|
[
[
0.5,
0,
0.14013700187206268
],
[
0,
0,
0.6488490104675293
],
[
0,
0.5,
0.41638699173927307
],
[
0.5,
0.5,
0.7946270108222961
]
] |
{
"a": 3.2419381141662598,
"b": 5.270289897918701,
"c": 7.2785258293151855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
KMg3
|
hard_negative
| false
| null | 0
| 0.20352
| 0.20352
| true
|
[
"metallic"
] | null |
mp-1038985
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
12
] | 4
| 2
|
[
[
0,
0,
0.990825355052948
],
[
0.5,
0,
0.4768064022064209
],
[
0.5,
0.5,
0.8552924394607544
],
[
0,
0.5,
0.34374284744262695
]
] |
{
"a": 3.9605095386505127,
"b": 6.041319370269775,
"c": 6.260844707489014,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Ca3Mg
|
hard_negative
| false
| null | 0
| 0.076551
| 0.032489
| true
|
[
"metallic"
] | null |
mp-1038988
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
12
] | 4
| 2
|
[
[
0,
0,
0.99959397315979
],
[
0.5,
0,
0.48962700366973877
],
[
0.5,
0.5,
0.8463159799575806
],
[
0,
0.5,
0.3311290144920349
]
] |
{
"a": 3.2540249824523926,
"b": 5.491522789001465,
"c": 5.938444137573242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Ce3Mg
|
hard_negative
| false
| null | 0
| 0.088351
| 0.070155
| true
|
[
"metallic"
] | null |
mp-1059094
|
[
"Ga",
"As"
] |
[
31,
33
] | 2
| 2
|
[
[
0,
0.649387001991272,
0.5
],
[
0,
0.0006130000110715628,
0
]
] |
{
"a": 2.675062894821167,
"b": 2.8220999240875244,
"c": 5.269477844238281,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
GaAs
|
hard_negative
| false
| null | 0
| 0.444522
| -0.001756
| true
|
[
"metallic"
] | null |
mp-1068462
|
[
"S",
"La"
] |
[
57,
57,
16,
16
] | 4
| 2
|
[
[
0.9998229742050171,
0,
0.6737139821052551
],
[
0.9998229742050171,
0,
0.3262859880924225
],
[
0.9943770170211792,
0,
0.6994829773902893
],
[
0.9943770170211792,
0,
0.3005169928073883
]
] |
{
"a": 12.780278205871582,
"b": 12.847577095031738,
"c": 90.95346069335938,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
LaS
|
general_inorganic
| false
| null | 0.6296
| 2.668878
| 0.238466
| false
|
[
"sulfide"
] | null |
mp-1073367
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0,
0.9212430119514465,
0
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0,
0.20746800303459167,
0.5
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[
0,
0.4351699948310852,
0.235275000333786
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0,
0.4351699948310852,
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0.25523701310157776,
0
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0.5,
0.548367977142334,
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0.5,
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0.5,
0.09708999842405319,
0.23944799602031708
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0.5,
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0.7605519890785217
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[
0.5,
0.5947549939155579,
0
],
[
0.5,
0.888342022895813,
0.5
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.304476
| 0.250177
| true
|
[
"metallic"
] | null |
mp-1079046
|
[
"B",
"C"
] |
[
5,
6,
6,
6,
6,
6,
6,
6
] | 8
| 2
|
[
[
0.5,
0.3427630066871643,
0.5
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[
0.5,
0.10144399851560593,
0.2414810061454773
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0.5,
0.10144399851560593,
0.7585189938545227
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0,
0.6389099955558777,
0.5
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0,
0.5982040166854858,
0
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0.5,
0.3554140031337738,
0
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0,
0.8582109808921814,
0.24557200074195862
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[
0,
0.8582109808921814,
0.7544280290603638
]
] |
{
"a": 2.512608051300049,
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"c": 5.12245512008667,
"alpha": 90,
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"gamma": 90
}
| 25
|
BC7
|
hard_negative
| false
| null | 0
| 0.247442
| 0.22704
| true
|
[
"metallic"
] | null |
mp-1094263
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0.46731799840927124,
0.2412710040807724
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[
0,
0.9625369906425476,
0.5
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0,
0.46731799840927124,
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0.5,
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0,
0.9667890071868896,
0
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0.5,
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0
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[
0.5,
0.8638949990272522,
0.2634330093860626
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[
0.5,
0.8638949990272522,
0.7365670204162598
]
] |
{
"a": 5.294340133666992,
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"c": 6.5368428230285645,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
ZrSn
|
hard_negative
| false
| null | 0
| 0.301717
| -0.300426
| true
|
[
"metallic"
] | null |
mp-1094390
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
22,
22,
22,
22
] | 8
| 2
|
[
[
0,
0.49808698892593384,
0.23411400616168976
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0,
0.9801849722862244,
0.5
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0,
0.49808698892593384,
0.7658860087394714
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0.5,
0.3405570089817047,
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0,
0.9940959811210632,
0
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0.5,
0.3144170045852661,
0
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0.5,
0.8539519906044006,
0.21417799592018127
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[
0.5,
0.8539519906044006,
0.7858219742774963
]
] |
{
"a": 4.836504936218262,
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"c": 6.2106451988220215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
MgTi
|
hard_negative
| false
| null | 0
| 0.189289
| 0.189289
| true
|
[
"metallic"
] | null |
mp-1094741
|
[
"Mg",
"Zn"
] |
[
12,
30,
30,
30
] | 4
| 2
|
[
[
0,
0.5,
0.3353250026702881
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[
0,
0,
0.9967460036277771
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[
0.5,
0,
0.5036069750785828
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[
0.5,
0.5,
0.8309879899024963
]
] |
{
"a": 2.9015960693359375,
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"c": 4.882361888885498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
MgZn3
|
hard_negative
| false
| null | 0
| 0.085816
| -0.013158
| true
|
[
"metallic"
] | null |
mp-1094759
|
[
"Mg",
"La"
] |
[
57,
57,
57,
12
] | 4
| 2
|
[
[
0,
0,
0.009967979975044727
],
[
0.5,
0,
0.4508308470249176
],
[
0.5,
0.5,
0.8632715344429016
],
[
0,
0.5,
0.34259462356567383
]
] |
{
"a": 3.7816429138183594,
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"c": 6.112013339996338,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
La3Mg
|
hard_negative
| false
| null | 0
| 0.048343
| -0.002059
| true
|
[
"metallic"
] | null |
mp-1094851
|
[
"Mg",
"Cd"
] |
[
12,
48,
48,
48
] | 4
| 2
|
[
[
0,
0.5,
0.33456000685691833
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[
0,
0,
0.004033680073916912
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[
0.5,
0,
0.498038113117218
],
[
0.5,
0.5,
0.8300352096557617
]
] |
{
"a": 3.228720188140869,
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"c": 5.3042707443237305,
"alpha": 90,
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"gamma": 90
}
| 25
|
MgCd3
|
hard_negative
| false
| null | 0
| 0.031837
| -0.015479
| true
|
[
"metallic"
] | null |
mp-1094905
|
[
"Mg",
"Ti"
] |
[
12,
22,
22,
22
] | 4
| 2
|
[
[
0,
0.5,
0.322611004114151
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[
0,
0,
0.9843320250511169
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[
0.5,
0,
0.5301780104637146
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[
0.5,
0.5,
0.8295450210571289
]
] |
{
"a": 2.856700897216797,
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"c": 5.279634952545166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
MgTi3
|
hard_negative
| false
| null | 0
| 0.148282
| 0.148282
| true
|
[
"metallic"
] | null |
mp-1094950
|
[
"Mg",
"Ga"
] |
[
12,
31,
31,
31
] | 4
| 2
|
[
[
0,
0.5,
0.33750590682029724
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[
0,
0,
0.9898803234100342
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[
0.5,
0,
0.5007755160331726
],
[
0.5,
0.5,
0.8385032415390015
]
] |
{
"a": 3.0053188800811768,
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"c": 4.9386420249938965,
"alpha": 90,
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"gamma": 90
}
| 25
|
MgGa3
|
hard_negative
| false
| null | 0
| 0.054287
| -0.046929
| true
|
[
"metallic"
] | null |
mp-1094968
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
12
] | 4
| 2
|
[
[
0,
0,
0.004624629858881235
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0.5,
0,
0.4896310567855835
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[
0.5,
0.5,
0.8421194553375244
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[
0,
0.5,
0.3302898406982422
]
] |
{
"a": 3.577455997467041,
"b": 5.69059419631958,
"c": 6.116278648376465,
"alpha": 90,
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"gamma": 90
}
| 25
|
Y3Mg
|
hard_negative
| false
| null | 0
| 0.116187
| 0.078998
| true
|
[
"metallic"
] | null |
mp-1094976
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
12
] | 4
| 2
|
[
[
0,
0,
0.004412999842315912
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0.5,
0,
0.4843760132789612
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[
0.5,
0.5,
0.841763973236084
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[
0,
0.5,
0.33611300587654114
]
] |
{
"a": 4.218553066253662,
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"c": 6.814877033233643,
"alpha": 90,
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"gamma": 90
}
| 25
|
Sr3Mg
|
hard_negative
| false
| null | 0
| 0.104092
| 0.070282
| true
|
[
"metallic"
] | null |
mp-1094988
|
[
"Mg",
"Sn"
] |
[
12,
50,
50,
50
] | 4
| 2
|
[
[
0,
0.6638219952583313,
0.5
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0,
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0
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[
0.5,
0.505649983882904,
0
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[
0.5,
0.17019200325012207,
0.5
]
] |
{
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"c": 5.602334022521973,
"alpha": 90,
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}
| 25
|
MgSn3
|
hard_negative
| false
| null | 0
| 0.085337
| 0.022675
| true
|
[
"metallic"
] | null |
mp-1100824
|
[
"O",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 72
| 2
|
[
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0.5,
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0.5,
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0.5,
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0.5,
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0.5,
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0.5,
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0.18635199964046478
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0.5,
0.5,
0.06665199995040894
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[
0.5,
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[
0.5,
0.5,
0.026141000911593437
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[
0.5,
0.5,
0.10678800195455551
]
] |
{
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"c": 67.4869613647461,
"alpha": 90,
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}
| 25
|
ZrO2
|
hard_negative
| false
| null | 0
| 0.605742
| -3.207875
| true
|
[
"oxide",
"metallic"
] | null |
mp-1184335
|
[
"Mg",
"Eu"
] |
[
63,
63,
63,
12
] | 4
| 2
|
[
[
0,
0,
0.9881349802017212
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[
0.5,
0,
0.47606000304222107
],
[
0.5,
0.5,
0.8501420021057129
],
[
0,
0.5,
0.35232898592948914
]
] |
{
"a": 3.9696381092071533,
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"c": 6.209441184997559,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Eu3Mg
|
hard_negative
| false
| null | 0
| 0.071848
| 0.039638
| true
|
[
"metallic"
] | null |
mp-1185881
|
[
"Mg",
"Hg"
] |
[
12,
80,
80,
80
] | 4
| 2
|
[
[
0,
0.5,
0.3334279954433441
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[
0.5,
0,
0.491995632648468
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[
0,
0,
0.005085240118205547
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[
0.5,
0.5,
0.8361561894416809
]
] |
{
"a": 3.4518063068389893,
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"c": 5.212037563323975,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
MgHg3
|
hard_negative
| false
| null | 0
| 0.055391
| -0.043223
| true
|
[
"metallic"
] | null |
mp-1185949
|
[
"Mg",
"S"
] |
[
12,
16,
16,
16
] | 4
| 2
|
[
[
0.1098351925611496,
0,
0.5
],
[
0.5568638443946838,
0.5,
0
],
[
0.34525176882743835,
0,
0
],
[
0.6547202467918396,
0.5,
0.5
]
] |
{
"a": 3.6644349098205566,
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"c": 4.830445766448975,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
MgS3
|
hard_negative
| false
| null | 0
| 0.106064
| -0.759767
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1217027
|
[
"Al",
"Ti"
] |
[
22,
13,
13,
13
] | 4
| 2
|
[
[
0,
0.5,
0.16591599583625793
],
[
0.5,
0.5,
0.6672710180282593
],
[
0.5,
0,
0.3309119939804077
],
[
0,
0,
0.8359000086784363
]
] |
{
"a": 2.839677095413208,
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"c": 4.900742053985596,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
TiAl3
|
hard_negative
| false
| null | 0
| 0.155202
| -0.278688
| true
|
[
"metallic"
] | null |
mp-1217255
|
[
"Ti",
"Sb"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
51,
51,
51
] | 16
| 2
|
[
[
0.5,
0,
0.18017974495887756
],
[
0.5,
0.5,
0.6784420609474182
],
[
0.5,
0.7369869351387024,
0.4209161698818207
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[
0.5,
0.2447003573179245,
0.9362764358520508
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[
0.5,
0.2630130648612976,
0.4209161698818207
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[
0.5,
0.7552996277809143,
0.9362764358520508
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[
0,
0.5,
0.31873437762260437
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[
0,
0,
0.8208960890769958
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[
0,
0.7574803829193115,
0.072090283036232
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[
0,
0.2607114315032959,
0.573452353477478
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[
0,
0.2425195872783661,
0.072090283036232
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[
0,
0.7392885684967041,
0.573452353477478
],
[
0.5,
0.5,
0.16611436009407043
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[
0.5,
0,
0.6657996773719788
],
[
0,
0,
0.3334844708442688
],
[
0,
0.5,
0.83083176612854
]
] |
{
"a": 4.753170490264893,
"b": 5.695700645446777,
"c": 10.455827713012695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Ti13Sb3
|
hard_negative
| false
| null | 0
| 0.050315
| -0.274102
| true
|
[
"metallic"
] | null |
mp-1217515
|
[
"Ti",
"Pb"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
82,
82,
82
] | 16
| 2
|
[
[
0.5,
0.5,
0.3325263261795044
],
[
0.5,
0,
0.8504937291145325
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[
0.5,
0.7409048676490784,
0.0871775671839714
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[
0.5,
0.26083171367645264,
0.5767841339111328
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[
0.5,
0.25909513235092163,
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[
0.5,
0.7391682863235474,
0.5767841339111328
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[
0,
0,
0.15541456639766693
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[
0,
0.5,
0.6619212031364441
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[
0,
0.7342785596847534,
0.4073421359062195
],
[
0,
0.2576517164707184,
0.9276814460754395
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[
0,
0.2657214105129242,
0.4073421359062195
],
[
0,
0.742348313331604,
0.9276814460754395
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[
0,
0.5,
0.1690690666437149
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[
0,
0,
0.6680126786231995
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[
0.5,
0,
0.33333349227905273
],
[
0.5,
0.5,
0.8311883211135864
]
] |
{
"a": 4.793205738067627,
"b": 5.994389533996582,
"c": 10.292366981506348,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Ti13Pb3
|
hard_negative
| false
| null | 0
| 0.006348
| -0.069967
| true
|
[
"metallic"
] | null |
mp-1220187
|
[
"Si",
"Nd"
] |
[
60,
60,
60,
60,
14,
14,
14,
14,
14,
14,
14
] | 11
| 2
|
[
[
0,
0,
0.6256241798400879
],
[
0.5,
0.5,
0.1260833442211151
],
[
0.5,
0,
0.8748709559440613
],
[
0,
0.5,
0.37403765320777893
],
[
0.5,
0.5,
0.6972612142562866
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[
0,
0,
0.21034009754657745
],
[
0,
0.5,
0.789158821105957
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[
0.5,
0,
0.2959998846054077
],
[
0,
0,
0.04071902856230736
],
[
0,
0.5,
0.9606868624687195
],
[
0.5,
0,
0.4619189202785492
]
] |
{
"a": 4.0994791984558105,
"b": 4.242602348327637,
"c": 13.839966773986816,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Nd4Si7
|
hard_negative
| false
| null | 0
| 0.007644
| -0.664426
| true
|
[
"metallic"
] | null |
mp-1220502
|
[
"Nb",
"Ir"
] |
[
41,
41,
41,
41,
41,
77,
77,
77,
77,
77,
77,
77
] | 12
| 2
|
[
[
0,
0.308243989944458,
0.34046199917793274
],
[
0,
0.6700050234794617,
0.16612400114536285
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[
0,
0.308243989944458,
0.6595379710197449
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[
0,
0.6700050234794617,
0.8338760137557983
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[
0,
0.046682000160217285,
0
],
[
0.5,
0.5371109843254089,
0
],
[
0.5,
0.4903610050678253,
0.5
],
[
0.5,
0.8219500184059143,
0.33595699071884155
],
[
0.5,
0.17370399832725525,
0.17013700306415558
],
[
0.5,
0.8219500184059143,
0.6640430092811584
],
[
0.5,
0.17370399832725525,
0.8298630118370056
],
[
0,
0.9780399799346924,
0.5
]
] |
{
"a": 2.853672981262207,
"b": 4.862854957580566,
"c": 13.773935317993164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Nb5Ir7
|
hard_negative
| false
| null | 0
| 0.079589
| -0.470856
| true
|
[
"metallic"
] | null |
mp-1220672
|
[
"Ge",
"Nd"
] |
[
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 17
| 2
|
[
[
0,
0.5,
0.32770299911499023
],
[
0.5,
0.5,
0.836912989616394
],
[
0.5,
0.5,
0.15700900554656982
],
[
0,
0.5,
0.6745420098304749
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[
0,
0,
0.1982470005750656
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[
0.5,
0,
0.7177330255508423
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[
0.5,
0,
0.26731500029563904
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[
0,
0,
0.7891889810562134
],
[
0,
0,
0.46018800139427185
],
[
0.5,
0,
0.9426019787788391
],
[
0.5,
0,
0.054722998291254044
],
[
0,
0,
0.5734729766845703
],
[
0.5,
0.5,
0.45517900586128235
],
[
0,
0.5,
0.9423450231552124
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[
0,
0.5,
0.053690001368522644
],
[
0.5,
0.5,
0.5693510174751282
],
[
0.5,
0,
0.3835979998111725
]
] |
{
"a": 4.014474868774414,
"b": 4.148309230804443,
"c": 22.391817092895508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Nd4Ge13
|
hard_negative
| false
| null | 0
| 0.11692
| -0.39914
| true
|
[
"metallic"
] | null |
mp-1221420
|
[
"Mo",
"Pt"
] |
[
42,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0.1584630012512207
],
[
0.5,
0.5,
0.33797499537467957
],
[
0.5,
0,
0.656466007232666
],
[
0,
0.5,
0.8470960259437561
]
] |
{
"a": 2.7928690910339355,
"b": 4.564682960510254,
"c": 4.897808074951172,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
MoPt3
|
hard_negative
| false
| null | 0
| 0.099378
| -0.198583
| true
|
[
"metallic"
] | null |
mp-1225750
|
[
"Si",
"Er"
] |
[
68,
68,
14,
14,
14
] | 5
| 2
|
[
[
0,
0.5,
0.003451300086453557
],
[
0.5,
0.5,
0.49502575397491455
],
[
0.5,
0,
0.8141968250274658
],
[
0.5,
0,
0.15643396973609924
],
[
0,
0,
0.35889214277267456
]
] |
{
"a": 3.8668832778930664,
"b": 3.9228780269622803,
"c": 6.762864112854004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Er2Si3
|
hard_negative
| false
| null | 0
| 0.062315
| -0.647382
| true
|
[
"metallic"
] | null |
mp-1227268
|
[
"Ge",
"Ce"
] |
[
58,
58,
58,
58,
32,
32,
32,
32,
32,
32,
32
] | 11
| 2
|
[
[
0,
0,
0.3767249882221222
],
[
0.5,
0.5,
0.87745201587677
],
[
0,
0.5,
0.12566499412059784
],
[
0.5,
0,
0.6229220032691956
],
[
0.5,
0.5,
0.43305501341819763
],
[
0,
0,
0.9615849852561951
],
[
0.5,
0,
0.05756700038909912
],
[
0,
0.5,
0.5366420149803162
],
[
0,
0,
0.7932990193367004
],
[
0.5,
0,
0.223704993724823
],
[
0,
0.5,
0.7053830027580261
]
] |
{
"a": 4.090949058532715,
"b": 4.203674793243408,
"c": 15.035834312438965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Ce4Ge7
|
hard_negative
| false
| null | 0
| 0.077937
| -0.588232
| true
|
[
"metallic"
] | null |
mp-1228682
|
[
"B",
"Pd"
] |
[
5,
46,
46,
46,
46
] | 5
| 2
|
[
[
0.5,
0,
0.8632270097732544
],
[
0.5,
0.5,
0.8675609827041626
],
[
0,
0.5,
0.3291639983654022
],
[
0,
0,
0.6194700002670288
],
[
0.5,
0,
0.19757799804210663
]
] |
{
"a": 2.8920300006866455,
"b": 4.3650078773498535,
"c": 5.8563151359558105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
BPd4
|
hard_negative
| false
| null | 0
| 0.241954
| 0.004239
| true
|
[
"metallic"
] | null |
mp-19744
|
[
"In",
"Sb"
] |
[
49,
51
] | 2
| 2
|
[
[
0,
0.9975230097770691,
0
],
[
0,
0.2524769902229309,
0.5
]
] |
{
"a": 3.0414628982543945,
"b": 3.1394169330596924,
"c": 6.146850109100342,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
InSb
|
hard_negative
| false
| null | 0
| 0.196328
| -0.041694
| true
|
[
"metallic"
] | null |
mp-2273
|
[
"Ag",
"Sb"
] |
[
47,
47,
47,
51
] | 4
| 2
|
[
[
0.5,
0.5,
0.8308870196342468
],
[
0,
0.5,
0.3490949869155884
],
[
0.5,
0,
0.497296005487442
],
[
0,
0,
0.002722000004723668
]
] |
{
"a": 3.2593650817871094,
"b": 4.8137359619140625,
"c": 5.167705059051514,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Ag3Sb
|
hard_negative
| false
| null | 0
| 0.050899
| 0.050899
| true
|
[
"metallic"
] | null |
mp-636827
|
[
"O",
"Ti"
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0.5,
0.0021210000850260258
],
[
0.5,
0,
0.9398499727249146
],
[
0.5,
0.7305430173873901,
0.03841400146484375
],
[
0,
0,
0.8531270027160645
],
[
0,
0.5,
0.847324013710022
],
[
0.5,
0.26945701241493225,
0.03841400146484375
]
] |
{
"a": 3.132702112197876,
"b": 5.744685173034668,
"c": 10.517168998718262,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
TiO2
|
general_inorganic
| false
| null | 2.7867
| 0.308577
| -3.199479
| false
|
[
"oxide"
] | null |
mp-755286
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.10765500366687775,
0.8350830078125
],
[
0,
0.35231301188468933,
0.5
],
[
0.5,
0.10765500366687775,
0.1649170070886612
],
[
0,
0.6790670156478882,
0
],
[
0.5,
0.8844500184059143,
0.33480900526046753
],
[
0.5,
0.8844500184059143,
0.6651909947395325
],
[
0,
0.9599900245666504,
0.7512829899787903
],
[
0,
0.17937099933624268,
0.9181960225105286
],
[
0,
0.17937099933624268,
0.08180399984121323
],
[
0,
0.9599900245666504,
0.24871699512004852
],
[
0,
0.8496130108833313,
0.4183489978313446
],
[
0,
0.8496130108833313,
0.581650972366333
]
] |
{
"a": 3.004667043685913,
"b": 3.1556899547576904,
"c": 16.47629165649414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
CrO
|
hard_negative
| false
| null | 0
| 0.171273
| -1.800884
| true
|
[
"oxide",
"metallic"
] | null |
mp-761151
|
[
"O",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17
| 2
|
[
[
0,
0.5,
0.07566100358963013
],
[
0,
0.5,
0.4108960032463074
],
[
0,
0.5,
0.7454550266265869
],
[
0.5,
0,
0.2431430071592331
],
[
0.5,
0,
0.5786709785461426
],
[
0.5,
0,
0.9109690189361572
],
[
0,
0,
0.13797500729560852
],
[
0,
0,
0.6446859836578369
],
[
0,
0,
0.4769580066204071
],
[
0,
0,
0.8124909996986389
],
[
0,
0,
0.3083310127258301
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[
0.5,
0.5,
0.678210973739624
],
[
0.5,
0.5,
0.008926999755203724
],
[
0.5,
0.5,
0.1774120032787323
],
[
0.5,
0.5,
0.34458601474761963
],
[
0.5,
0.5,
0.5113070011138916
],
[
0.5,
0.5,
0.844510018825531
]
] |
{
"a": 3.6338820457458496,
"b": 3.6370530128479004,
"c": 15.778372764587402,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Zr6O11
|
general_inorganic
| false
| null | 0.371
| 0.083871
| -3.623043
| false
|
[
"oxide"
] | null |
mp-976139
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
12
] | 4
| 2
|
[
[
0,
0,
0.9945254921913147
],
[
0.5,
0,
0.4934036135673523
],
[
0.5,
0.5,
0.8360069990158081
],
[
0,
0.5,
0.34273090958595276
]
] |
{
"a": 3.051255226135254,
"b": 5.055267333984375,
"c": 5.276943206787109,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 25
|
Li3Mg
|
hard_negative
| true
| 3
| 0
| 0.002104
| -0.024002
| true
|
[
"li",
"metallic"
] | null |
mp-1094269
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50
] | 12
| 2
|
[
[
0,
0.9475020170211792,
0.07985199987888336
],
[
0,
0.008994000032544136,
0.4110899865627289
],
[
0.5,
0.37421199679374695,
0.09500300139188766
],
[
0,
0.5089939832687378,
0.5889099836349487
],
[
0,
0.4475019872188568,
0.9201480150222778
],
[
0.5,
0.8742120265960693,
0.9049969911575317
],
[
0,
0.9829249978065491,
0.7523390054702759
],
[
0.5,
0.31805598735809326,
0.4379880130290985
],
[
0.5,
0.36837100982666016,
0.7759619951248169
],
[
0,
0.4829249978065491,
0.24766099452972412
],
[
0.5,
0.8683710098266602,
0.2240380048751831
],
[
0.5,
0.8180559873580933,
0.5620120167732239
]
] |
{
"a": 5.319826126098633,
"b": 5.481774806976318,
"c": 9.60162353515625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 26
|
ZrSn
|
hard_negative
| false
| null | 0
| 0.263615
| -0.338529
| true
|
[
"metallic"
] | null |
mp-1094347
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 12
| 2
|
[
[
0,
0.9826920032501221,
0.7464879751205444
],
[
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| 26
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MgTi
|
hard_negative
| false
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| 0.21319
| 0.21319
| true
|
[
"metallic"
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mp-1096430
|
[
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| 26
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CeSe2
|
hard_negative
| false
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| 0
| -1.939128
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[
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mp-1206311
|
[
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[
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| 26
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SrO3
|
general_inorganic
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[
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mp-1206587
|
[
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| 26
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EuO3
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hard_negative
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[
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mp-1206655
|
[
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| 26
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BaO3
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hard_negative
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[
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mp-1215880
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| 26
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Zr8As5
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mp-1220618
|
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| 26
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Nb8P5
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mp-1263094
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| 26
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MgSi2
|
hard_negative
| false
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[
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mp-1279995
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[
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| 26
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Mn3O4
|
general_inorganic
| false
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[
"oxide"
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mp-1284510
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[
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| 26
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VO2
|
general_inorganic
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[
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mp-1343531
|
[
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| 26
|
BiO2
|
general_inorganic
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[
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mp-27411
|
[
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| 26
|
TlP5
|
general_inorganic
| false
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mp-559545
|
[
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| 26
|
SeO2
|
general_inorganic
| false
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| 0.00908
| -1.145064
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|
[
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mp-560030
|
[
"F",
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[
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[
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| 26
|
CaF2
|
general_inorganic
| false
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| 0.18233
| -4.039924
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|
[
"halide"
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mp-715275
|
[
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| 26
|
Fe3O4
|
general_inorganic
| false
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| 0.111368
| -1.531274
| false
|
[
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mp-1078944
|
[
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[
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| 2
|
[
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}
| 28
|
PbS
|
general_inorganic
| false
| null | 1.1332
| 0.169362
| -0.614688
| false
|
[
"sulfide"
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mp-1095646
|
[
"H",
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[
1,
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1,
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1,
1,
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74,
74
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| 2
|
[
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{
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}
| 28
|
H5W
|
hard_negative
| false
| null | 0
| 0.354982
| 0.354982
| true
|
[
"metallic"
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mp-1205384
|
[
"Te",
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[
57,
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52,
52,
52,
52,
52,
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| 2
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[
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| 28
|
LaTe2
|
hard_negative
| false
| null | 0
| 0.001089
| -1.681582
| true
|
[
"metallic"
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mp-20123
|
[
"Te",
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| 28
|
Te2Au
|
hard_negative
| false
| null | 0
| 0
| -0.090904
| true
|
[
"metallic"
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mp-1207466
|
[
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| 29
|
ZnH6
|
general_inorganic
| false
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mp-1207544
|
[
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| 29
|
ZnGe
|
hard_negative
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| 0.446245
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[
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mp-1213206
|
[
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| 29
|
CsP7
|
general_inorganic
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mp-1229002
|
[
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| 29
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| 29
|
Sb4F15
|
general_inorganic
| false
| null | 3.7499
| 0.001191
| -2.667161
| false
|
[
"halide"
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mp-550714
|
[
"O",
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[
82,
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| 2
|
[
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| 29
|
PbO
|
general_inorganic
| false
| null | 2.2295
| 0.021422
| -1.448551
| false
|
[
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mp-556605
|
[
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[
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8,
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| 29
|
ZrO2
|
general_inorganic
| false
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| 0.016661
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|
[
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mp-568251
|
[
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| 29
|
Ni6Se5
|
hard_negative
| false
| null | 0
| 0.018441
| -0.291396
| true
|
[
"metallic"
] | null |
mp-569051
|
[
"H",
"Mg"
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[
12,
12,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 2
|
[
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{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 29
|
MgH2
|
general_inorganic
| false
| null | 2.3531
| 0.043803
| -0.238916
| false
| null | null |
mp-569461
|
[
"N",
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[
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| 2
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| 29
|
HgN6
|
general_inorganic
| false
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| 0.674014
| 0.674014
| false
| null | null |
mp-639733
|
[
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| 2
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{
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}
| 29
|
SiO2
|
general_inorganic
| false
| null | 5.6877
| 0.024184
| -3.248648
| false
|
[
"oxide",
"silicate"
] | null |
mp-680333
|
[
"Ge",
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| 2
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{
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| 29
|
Ge4Se9
|
general_inorganic
| false
| null | 1.2221
| 0
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| false
| null | null |
mp-685097
|
[
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| 3
|
SiO2
|
general_inorganic
| false
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mp-556376
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{
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| 3
|
SiO2
|
general_inorganic
| false
| null | 2.7482
| 0.429026
| -2.843806
| false
|
[
"oxide",
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mp-581967
|
[
"O",
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{
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| 3
|
Nb2O5
|
general_inorganic
| false
| null | 1.7731
| 0
| -3.034205
| false
|
[
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mp-685007
|
[
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52,
52,
52
] | 56
| 2
|
[
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0,
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0.26627200841903687,
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0.17065100371837616,
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0.36719799041748047,
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0.2768929898738861,
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0.2148679941892624,
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0.383652001619339,
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[
0.5,
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0.5,
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0.6163480281829834,
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],
[
0.8293489813804626,
0.9118000268936157,
0.5782729983329773
],
[
0.8967069983482361,
0.24761900305747986,
0.752938985824585
],
[
0.9158589839935303,
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0.3360069990158081
],
[
0.8017129898071289,
0.5460619926452637,
0.30206501483917236
],
[
0.9406909942626953,
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0.779679000377655
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[
0,
0.42716100811958313,
0
],
[
0,
0.6749719977378845,
0.5
],
[
0,
0.400285005569458,
0.5
]
] |
{
"a": 11.716915130615234,
"b": 16.098289489746094,
"c": 11.952943801879883,
"alpha": 90,
"beta": 90.98112487792969,
"gamma": 90
}
| 3
|
Tb5Te9
|
general_inorganic
| false
| null | 0.213
| 0.270662
| -1.245891
| false
| null | null |
mp-850249
|
[
"S",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
| 2
|
[
[
0.20785650610923767,
0.9962720274925232,
0.4034624993801117
],
[
0.9049745202064514,
0.9952020049095154,
0.29494550824165344
],
[
0.5990685224533081,
0.004511000122874975,
0.20613150298595428
],
[
0.2955184876918793,
0.005756999831646681,
0.09800650179386139
],
[
0.7921435236930847,
0.9962720274925232,
0.5965374708175659
],
[
0.09502550214529037,
0.9952020049095154,
0.705054521560669
],
[
0.4009315073490143,
0.004511000122874975,
0.7938684821128845
],
[
0.7044814825057983,
0.005756999831646681,
0.9019935131072998
],
[
0.7099335193634033,
0.8754040002822876,
0.3896614909172058
],
[
0.3914884924888611,
0.12440299987792969,
0.2989875078201294
],
[
0.11388450115919113,
0.8768510222434998,
0.20216350257396698
],
[
0.7949824929237366,
0.12227199971675873,
0.10948950052261353
],
[
0.5,
0.8839340209960938,
0
],
[
0.29006651043891907,
0.8754040002822876,
0.6103385090827942
],
[
0.6085115075111389,
0.12440299987792969,
0.7010124921798706
],
[
0.8861154913902283,
0.8768510222434998,
0.7978364825248718
],
[
0.20501750707626343,
0.12227199971675873,
0.8905104994773865
],
[
0,
0.1166749969124794,
0.5
]
] |
{
"a": 7.853873252868652,
"b": 10.204748153686523,
"c": 7.85835599899292,
"alpha": 90,
"beta": 90.00550079345703,
"gamma": 90
}
| 3
|
Fe4S5
|
hard_negative
| false
| null | 0
| 0.06171
| -0.725743
| true
|
[
"sulfide",
"metallic"
] | null |
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