mp_id
stringlengths 4
38
| elements
listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
int32 1
200
| num_elements
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| 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
⌀ | band_gap
float32 0
17.9
⌀ | energy_above_hull
float32 0
9.71
⌀ | formation_energy_per_atom
float32 -5.15
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⌀ | is_metal
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classes | source_tags
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1080353
|
[
"Se",
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| 2
|
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{
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"beta": 90.3031005859375,
"gamma": 107.16669464111328
}
| 2
|
CeSe2
|
hard_negative
| false
| null | 0
| 0.115048
| -1.82408
| true
|
[
"metallic"
] | null |
mp-1080640
|
[
"Se",
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| 2
|
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{
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}
| 2
|
CeSe2
|
general_inorganic
| false
| null | 0.8829
| 0.087868
| -1.85126
| false
| null | null |
mp-1080797
|
[
"Cs",
"Hg"
] |
[
55,
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] | 8
| 2
|
[
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{
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"gamma": 91.7286376953125
}
| 2
|
CsHg
|
hard_negative
| false
| null | 0
| 0
| -0.20687
| true
|
[
"metallic"
] | null |
mp-1080857
|
[
"Se",
"Ce"
] |
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| 2
|
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{
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}
| 2
|
CeSe2
|
hard_negative
| false
| null | 0
| 0.53597
| -1.403158
| true
|
[
"metallic"
] | null |
mp-1095321
|
[
"Br",
"W"
] |
[
74,
74,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 12
| 2
|
[
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] |
{
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}
| 2
|
WBr5
|
hard_negative
| false
| null | 0
| 0.011451
| -0.912357
| true
|
[
"halide",
"metallic"
] | null |
mp-1095514
|
[
"B",
"C"
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[
5,
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6,
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6,
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6
] | 12
| 2
|
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{
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}
| 2
|
BC5
|
hard_negative
| false
| null | 0
| 0.303676
| 0.276473
| true
|
[
"metallic"
] | null |
mp-1096893
|
[
"N",
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] | 48
| 2
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0.33083900809288025,
0.8671389818191528,
0.5593699812889099
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0.6691610217094421,
0.13286100327968597,
0.4406299889087677
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0.9570050239562988,
0.7612619996070862,
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0.04299499839544296,
0.23873800039291382,
0.5672829747200012
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[
0.07475999742746353,
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0.242248997092247
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0.9252399802207947,
0.45983999967575073,
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[
0.6955000162124634,
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0.12455099821090698
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0.304500013589859,
0.559194028377533,
0.875449001789093
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0.5984339714050293,
0.6323660016059875,
0.6218569874763489
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[
0.4015659987926483,
0.36763399839401245,
0.3781430125236511
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[
0.33502399921417236,
0.7658209800720215,
0.6323999762535095
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0.6649760007858276,
0.23417900502681732,
0.3675999939441681
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0.27333998680114746,
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0.5398759841918945
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0.7266600131988525,
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0.4601239860057831
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0.3583259880542755,
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0.6416739821434021,
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0.22654199600219727
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0.109484001994133,
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0.4741770029067993
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0.8939980268478394,
0.5472609996795654,
0.6751300096511841
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0.10600200295448303,
0.45273900032043457,
0.3248699903488159
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[
0.4947330057621002,
0.7678850293159485,
0.23401300609111786
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0.5052670240402222,
0.2321150004863739,
0.765986979007721
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0.46566298604011536,
0.8372669816017151,
0.45794200897216797
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0.5343369841575623,
0.16273300349712372,
0.542057991027832
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0.7846680283546448,
0.8203039765357971,
0.38462400436401367
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0.2153320014476776,
0.1796959936618805,
0.6153759956359863
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0.6078510284423828,
0.9996479749679565,
0.35972699522972107
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0.3921490013599396,
0.00035200000274926424,
0.6402729749679565
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0.5966699719429016,
0.5600029826164246,
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0.403329998254776,
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0.8572350144386292
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0.374644011259079,
0.6430699825286865,
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0.6253560185432434,
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0.9922509789466858
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0.2640810012817383,
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0.19183200597763062
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0.7359189987182617,
0.4257439970970154,
0.8081679940223694
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0.12798799574375153,
0.8586170077323914,
0.4941050112247467
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0.8720120191574097,
0.14138300716876984,
0.5058950185775757
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[
0.01799900084733963,
0.6642910242080688,
0.32198500633239746
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[
0.982001006603241,
0.33570900559425354,
0.6780149936676025
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[
0.9107440114021301,
0.4803450107574463,
0.13848799467086792
],
[
0.08925600349903107,
0.5196549892425537,
0.8615120053291321
]
] |
{
"a": 7.991711616516113,
"b": 12.432123184204102,
"c": 12.580744743347168,
"alpha": 105.04305267333984,
"beta": 94.22132873535156,
"gamma": 95.79594421386719
}
| 2
|
CrN2
|
general_inorganic
| false
| null | 0.1108
| 0.37536
| -0.124098
| false
| null | null |
mp-1100464
|
[
"Mg",
"Si"
] |
[
12,
12,
14,
14,
14,
14
] | 6
| 2
|
[
[
0.3072569966316223,
0.09369099885225296,
0.2910560071468353
],
[
0.6927430033683777,
0.9063090085983276,
0.7089440226554871
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[
0.937654972076416,
0.2568340003490448,
0.8536339998245239
],
[
0.6262170076370239,
0.49151700735092163,
0.2595619857311249
],
[
0.062345001846551895,
0.7431660294532776,
0.14636600017547607
],
[
0.3737829923629761,
0.5084829926490784,
0.7404379844665527
]
] |
{
"a": 4.463638782501221,
"b": 5.074962139129639,
"c": 5.5516180992126465,
"alpha": 69.83486938476562,
"beta": 66.90019989013672,
"gamma": 66.22108459472656
}
| 2
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.261396
| 0.207096
| true
|
[
"metallic"
] | null |
mp-1100709
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 11
| 2
|
[
[
0.5,
0.5,
0.5
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[
0.14598900079727173,
0.43077200651168823,
0.8086580038070679
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[
0.8540109992027283,
0.5692279934883118,
0.19134199619293213
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[
0.08630499988794327,
0.8750870227813721,
0.6606559753417969
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[
0.9136949777603149,
0.12491299957036972,
0.33934399485588074
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[
0.46215400099754333,
0.8289409875869751,
0.3841949999332428
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[
0.537846028804779,
0.1710589975118637,
0.6158049702644348
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[
0.3091849982738495,
0.23854100704193115,
0.10675899684429169
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[
0.2799929976463318,
0.8693860173225403,
0.0709649994969368
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[
0.6908149719238281,
0.7614589929580688,
0.8932409882545471
],
[
0.7200070023536682,
0.1306139975786209,
0.9290350079536438
]
] |
{
"a": 4.314356803894043,
"b": 6.913844108581543,
"c": 7.571547508239746,
"alpha": 109.73979187011719,
"beta": 105.7563247680664,
"gamma": 92.59140014648438
}
| 2
|
Mg5Si6
|
hard_negative
| false
| null | 0
| 0.17253
| 0.098485
| true
|
[
"metallic"
] | null |
mp-1100795
|
[
"Cl",
"Zr"
] |
[
40,
40,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.857431173324585,
0.1429809331893921,
0.000047220000851666555
],
[
0.14256879687309265,
0.8570190668106079,
0.9999527931213379
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[
0.3479098081588745,
0.07469993084669113,
0.7759236097335815
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[
0.6667547225952148,
0.756470263004303,
0.7342737317085266
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[
0.00019485999655444175,
0.4233230650424957,
0.776238739490509
],
[
0.9998051524162292,
0.5766769051551819,
0.22376124560832977
],
[
0.33324530720710754,
0.24352973699569702,
0.265726238489151
],
[
0.6520901918411255,
0.9253000617027283,
0.22407640516757965
]
] |
{
"a": 6.208256244659424,
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"c": 7.228299140930176,
"alpha": 90.25569915771484,
"beta": 115.26729583740234,
"gamma": 117.84075164794922
}
| 2
|
ZrCl3
|
general_inorganic
| false
| null | 0.3658
| 0
| -1.960231
| false
|
[
"halide"
] | null |
mp-1100921
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
8,
8,
8
] | 10
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.6406430006027222,
0.07358100265264511,
0.7757999897003174
],
[
0.9318060278892517,
0.21612800657749176,
0.3603549897670746
],
[
0.20908600091934204,
0.35799700021743774,
0.9228450059890747
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[
0.790913999080658,
0.6420029997825623,
0.07715500146150589
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[
0.06819400191307068,
0.7838720083236694,
0.639644980430603
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[
0.35935699939727783,
0.9264190196990967,
0.22419999539852142
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[
0.4319300055503845,
0.7193859815597534,
0.8620669841766357
],
[
0,
0,
0
],
[
0.5680699944496155,
0.2806139886379242,
0.13793300092220306
]
] |
{
"a": 5.3431925773620605,
"b": 5.366734027862549,
"c": 5.382319450378418,
"alpha": 99.8235092163086,
"beta": 99.63629913330078,
"gamma": 99.29470825195312
}
| 2
|
V7O3
|
general_inorganic
| false
| null | 0.8213
| 0.823703
| -0.443571
| false
|
[
"oxide"
] | null |
mp-1101136
|
[
"Te",
"I"
] |
[
52,
52,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 30
| 2
|
[
[
0.2159470021724701,
0.7107089757919312,
0.7286890149116516
],
[
0.49700599908828735,
0.6246629953384399,
0.6288080215454102
],
[
0.8375099897384644,
0.5446249842643738,
0.5430349707603455
],
[
0.16248999536037445,
0.45537498593330383,
0.45696499943733215
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[
0.5029940009117126,
0.37533700466156006,
0.37119200825691223
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[
0.7840530276298523,
0.28929099440574646,
0.2713110148906708
],
[
0.304394006729126,
0.4049319922924042,
0.7741929888725281
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[
0.6284019947052002,
0.3892270028591156,
0.6773229837417603
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[
0.7367990016937256,
0.9203709959983826,
0.7397390007972717
],
[
0.1063390001654625,
0.9127069711685181,
0.6502569913864136
],
[
0.9376389980316162,
0.329245001077652,
0.5946459770202637
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[
0.2457060068845749,
0.25272899866104126,
0.5140359997749329
],
[
0.4349769949913025,
0.8331080079078674,
0.5697720050811768
],
[
0.7542939782142639,
0.7472710013389587,
0.48596400022506714
],
[
0.5650230050086975,
0.16689200699329376,
0.43022799491882324
],
[
0.8936610221862793,
0.08729299902915955,
0.3497430086135864
],
[
0.06236099824309349,
0.6707550287246704,
0.40535399317741394
],
[
0.2632009983062744,
0.07962899655103683,
0.26026099920272827
],
[
0.3715980052947998,
0.6107730269432068,
0.32267698645591736
],
[
0.5736470222473145,
0.9210159778594971,
0.18331600725650787
],
[
0.695605993270874,
0.5950679779052734,
0.22580699622631073
],
[
0.9573249816894531,
0.7992290258407593,
0.11019500344991684
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[
0.06813599914312363,
0.43867599964141846,
0.13930200040340424
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[
0.28171899914741516,
0.7241950035095215,
0.02602499909698963
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[
0.38356998562812805,
0.3704339861869812,
0.05662300065159798
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[
0.7182809710502625,
0.2758049964904785,
0.9739750027656555
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[
0.6164299845695496,
0.6295660138130188,
0.9433770179748535
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[
0.9318640232086182,
0.5613240003585815,
0.8606979846954346
],
[
0.04267499968409538,
0.2007710039615631,
0.889805018901825
],
[
0.42635300755500793,
0.07898399978876114,
0.8166840076446533
]
] |
{
"a": 5.272543907165527,
"b": 6.319314002990723,
"c": 48.873878479003906,
"alpha": 88.95171356201172,
"beta": 88.607177734375,
"gamma": 83.91242218017578
}
| 2
|
TeI4
|
hard_negative
| false
| null | 0
| 0.166191
| -0.258952
| true
|
[
"halide",
"metallic"
] | null |
mp-1101148
|
[
"Rh",
"Te"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 25
| 2
|
[
[
0.5022180080413818,
0.5436959862709045,
0.7082300186157227
],
[
0.001686000032350421,
0.5401899814605713,
0.7012829780578613
],
[
0.2604460120201111,
0.7912759780883789,
0.4572399854660034
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[
0.24603800475597382,
0.20889200270175934,
0.542701005935669
],
[
0.753961980342865,
0.7911080121994019,
0.45729899406433105
],
[
0.7395539879798889,
0.2087240070104599,
0.5427600145339966
],
[
0.9997220039367676,
0.046904999762773514,
0.20833800733089447
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[
0.9983140230178833,
0.4598099887371063,
0.2987169921398163
],
[
0.5023350119590759,
0.03733000159263611,
0.20389999449253082
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[
0.49778199195861816,
0.45630401372909546,
0.29177001118659973
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[
0.7444819808006287,
0.2856450080871582,
0.9518629908561707
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[
0.7515890002250671,
0.7168049812316895,
0.04748699814081192
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[
0.24841099977493286,
0.28319498896598816,
0.9525129795074463
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[
0.25551798939704895,
0.7143549919128418,
0.04813700169324875
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[
0.4976649880409241,
0.9626700282096863,
0.7961000204086304
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[
0.00027799999224953353,
0.953095018863678,
0.7916619777679443
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[
0.25450399518013,
0.49968400597572327,
0.5004469752311707
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[
0.9933859705924988,
0.24220000207424164,
0.7433680295944214
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[
0.00661400007084012,
0.7577999830245972,
0.256632000207901
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[
0,
0.5,
0
],
[
0.7454959750175476,
0.5003160238265991,
0.49955299496650696
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[
0.7566149830818176,
0.0017089999746531248,
0.998420000076294
],
[
0.5073689818382263,
0.7442070245742798,
0.2509720027446747
],
[
0.4926309883594513,
0.2557930052280426,
0.7490280270576477
],
[
0.24338500201702118,
0.998291015625,
0.0015800000401213765
]
] |
{
"a": 8.019474029541016,
"b": 8.83471393585205,
"c": 8.863584518432617,
"alpha": 102.81684112548828,
"beta": 90.17250061035156,
"gamma": 90.23971557617188
}
| 2
|
Te16Rh9
|
hard_negative
| false
| null | 0
| 0.00172
| -0.444036
| true
|
[
"metallic"
] | null |
mp-1101909
|
[
"Cl",
"V"
] |
[
23,
23,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0.394295871257782,
0.9996380805969238,
0.7217910885810852
],
[
0.605704128742218,
0.00036189999082125723,
0.2782089412212372
],
[
0.7333272695541382,
0.7780010104179382,
0.5428321361541748
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[
0.2666727602481842,
0.22199900448322296,
0.4571678340435028
],
[
0.6150967478752136,
0.2221338152885437,
0.6496945023536682
],
[
0.38490328192710876,
0.7778661847114563,
0.3503054678440094
],
[
0.5724082589149475,
0.7575041055679321,
0.9240580797195435
],
[
0.4275917410850525,
0.24249592423439026,
0.07594192028045654
],
[
0.20141518115997314,
0.7697312235832214,
0.7469416856765747
],
[
0.7985848188400269,
0.23026877641677856,
0.2530583441257477
],
[
0.06697391718626022,
0.2395889163017273,
0.8271018266677856
],
[
0.9330260753631592,
0.7604110836982727,
0.17289820313453674
]
] |
{
"a": 6.123785018920898,
"b": 6.633422374725342,
"c": 9.224547386169434,
"alpha": 66.3885726928711,
"beta": 70.63313293457031,
"gamma": 63.82285690307617
}
| 2
|
VCl5
|
general_inorganic
| false
| null | 1.0398
| 0
| -1.084708
| false
|
[
"halide"
] | null |
mp-1102447
|
[
"Te",
"Re"
] |
[
75,
75,
75,
75,
52,
52,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.9892339706420898,
0.7020080089569092,
0.49643799662590027
],
[
0.010765999555587769,
0.2979919910430908,
0.5035619735717773
],
[
0.5764899849891663,
0.6785910129547119,
0.4890879988670349
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[
0.42350998520851135,
0.3214089870452881,
0.5109120011329651
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[
0.9007999897003174,
0.6199700236320496,
0.21740099787712097
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[
0.09920000284910202,
0.3800300061702728,
0.7825989723205566
],
[
0.3530980050563812,
0.6616659760475159,
0.25313299894332886
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[
0.6469020247459412,
0.33833399415016174,
0.7468670010566711
],
[
0.6118810176849365,
0.8928560018539429,
0.7058359980583191
],
[
0.38811901211738586,
0.10714399814605713,
0.2941640019416809
],
[
0.1571889966726303,
0.8633210062980652,
0.6782640218734741
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[
0.8428109884262085,
0.13667899370193481,
0.32173600792884827
]
] |
{
"a": 7.099841594696045,
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"c": 7.7513346672058105,
"alpha": 73.9206314086914,
"beta": 76.09526062011719,
"gamma": 61.10476303100586
}
| 2
|
ReTe2
|
general_inorganic
| false
| null | 0.6617
| 0.058413
| -0.376891
| false
| null | null |
mp-1103512
|
[
"Te",
"Ir"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77,
77
] | 15
| 2
|
[
[
0.7814749479293823,
0.6920934319496155,
0.08708050847053528
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[
0.477886438369751,
0.8358954191207886,
0.8863633275032043
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0.05025912821292877,
0.05113361030817032,
0.6834307909011841
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0.6294517517089844,
0.2639123797416687,
0.4813188314437866
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[
0.2003978192806244,
0.47113174200057983,
0.2762245237827301
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[
0.522113561630249,
0.16410458087921143,
0.11363667249679565
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[
0.21852503716945648,
0.3079065680503845,
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0.7996021509170532,
0.5288682579994202,
0.7237755060195923
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0.3705482482910156,
0.7360876202583313,
0.5186811685562134
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0.9497408866882324,
0.9488663673400879,
0.3165692090988159
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[
0.8581051826477051,
0.5707293152809143,
0.9111363887786865
],
[
0.4255567193031311,
0.7893465161323547,
0.7035436034202576
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[
0,
0,
0.5
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[
0.14189481735229492,
0.4292706847190857,
0.08886363357305527
],
[
0.5744432806968689,
0.21065351366996765,
0.29645636677742004
]
] |
{
"a": 3.992882490158081,
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"alpha": 97.23023223876953,
"beta": 92.42743682861328,
"gamma": 106.85322570800781
}
| 2
|
Te2Ir
|
hard_negative
| false
| null | 0
| 0.032002
| -0.334518
| true
|
[
"metallic"
] | null |
mp-1103842
|
[
"P",
"Os"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76
] | 15
| 2
|
[
[
0.8204793930053711,
0.8384946584701538,
0.2151796668767929
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[
0.1795206367969513,
0.161505326628685,
0.7848203182220459
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0.7269666790962219,
0.5728907585144043,
0.5493118762969971
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0.2730333209037781,
0.4271092712879181,
0.45068812370300293
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0.793627917766571,
0.2962101995944977,
0.12329930067062378
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0.20637209713459015,
0.7037898302078247,
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0.8996692299842834
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0.34146636724472046,
0.9141624569892883,
0.5613057017326355
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0.6585336327552795,
0.08583754301071167,
0.4386942982673645
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[
0.6081296801567078,
0.829555094242096,
0.7686346769332886
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[
0.39187031984329224,
0.17044487595558167,
0.23136533796787262
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[
0,
0,
0
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[
0.05924839898943901,
0.6282457709312439,
0.32838529348373413
],
[
0.9407516121864319,
0.3717542290687561,
0.6716147065162659
]
] |
{
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"c": 7.557308197021484,
"alpha": 111.23267364501953,
"beta": 90.3616943359375,
"gamma": 100.43006134033203
}
| 2
|
P4Os
|
general_inorganic
| false
| null | 1.3036
| 0
| -0.46139
| false
| null | null |
mp-1104255
|
[
"F",
"Sb"
] |
[
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 15
| 2
|
[
[
0.8220316767692566,
0.8738504648208618,
0.2865794003009796
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[
0.17796830832958221,
0.12614955008029938,
0.7134206295013428
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0.5521933436393738,
0.5614266991615295,
0.9022098183631897
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0.4478066861629486,
0.43857330083847046,
0.0977901965379715
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0,
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0
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[
0.15169329941272736,
0.709470272064209,
0.36275380849838257
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[
0.8483067154884338,
0.2905297577381134,
0.6372461915016174
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[
0.9202672839164734,
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0.2925819158554077
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0.07973272353410721,
0.8706181645393372,
0.7074180841445923
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0.6407328844070435,
0.768302857875824,
0.5432329177856445
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[
0.35926708579063416,
0.2316971719264984,
0.45676711201667786
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[
0.5098366737365723,
0.04530410096049309,
0.16121399402618408
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[
0.49016329646110535,
0.9546958804130554,
0.8387860059738159
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[
0.7374978065490723,
0.6494150161743164,
0.2226811647415161
],
[
0.2625022232532501,
0.350585013628006,
0.7773188352584839
]
] |
{
"a": 5.086989402770996,
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"c": 7.426538467407227,
"alpha": 64.15109252929688,
"beta": 81.20812225341797,
"gamma": 81.00941467285156
}
| 2
|
Sb2F13
|
hard_negative
| false
| null | 0
| 0
| -2.125468
| true
|
[
"halide",
"metallic"
] | null |
mp-1104577
|
[
"S",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
| 2
|
[
[
0.7148370146751404,
0.998803973197937,
0.496643990278244
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[
0.2851629853248596,
0.001196000026538968,
0.5033559799194336
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0.548662006855011,
0.5170419812202454,
0.820393979549408
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0.451337993144989,
0.48295798897743225,
0.17960600554943085
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0.023403000086545944,
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0.976597011089325,
0.4865039885044098,
0.19115899503231049
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0.46902400255203247,
0.7862979769706726,
0.053033001720905304
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[
0.5309759974479675,
0.213701993227005,
0.9469670057296753
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0.9458889961242676,
0.7321400046348572,
0.5271829962730408
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0.05411100015044212,
0.2678599953651428,
0.47281700372695923
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[
0.015154999680817127,
0.2053920030593872,
0.9347620010375977
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[
0.984844982624054,
0.7946079969406128,
0.06523799896240234
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[
0.5554990172386169,
0.2878029942512512,
0.4693619906902313
],
[
0.44450101256370544,
0.7121970057487488,
0.5306379795074463
]
] |
{
"a": 6.378880023956299,
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"c": 6.874821186065674,
"alpha": 104.16556549072266,
"beta": 117.48185729980469,
"gamma": 103.8733901977539
}
| 2
|
Mo3S4
|
hard_negative
| false
| null | 0
| 0.110441
| -0.717681
| true
|
[
"sulfide",
"metallic"
] | null |
mp-11462
|
[
"K",
"Hg"
] |
[
19,
19,
19,
19,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.33088311553001404,
0.20062418282032013,
0.8532294034957886
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[
0.6691169142723083,
0.7993758320808411,
0.1467706263065338
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0.7572020292282104,
0.3406130373477936,
0.5340304374694824
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0.24279798567295074,
0.6593869924545288,
0.4659695327281952
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0.11705630272626877,
0.700568437576294,
0.9515438675880432
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0.8829436898231506,
0.29943156242370605,
0.048456110060214996
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0.8000335693359375,
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0.708160936832428
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[
0.1999664604663849,
0.10184156894683838,
0.2918390929698944
]
] |
{
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"alpha": 106.76660919189453,
"beta": 101.8041763305664,
"gamma": 92.00099182128906
}
| 2
|
KHg
|
hard_negative
| false
| null | 0
| 0
| -0.26119
| true
|
[
"metallic"
] | null |
mp-1147691
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
[
0.3945539891719818,
0.3008109927177429,
0.2924419939517975
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0.11817599833011627,
0.20319099724292755,
0.7202540040016174
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0.6054459810256958,
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0.7075579762458801
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0.8818240165710449,
0.7968090176582336,
0.27974599599838257
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0.7188220024108887,
0.37630701065063477,
0.5840579867362976
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0.14171400666236877,
0.1272449940443039,
0.40990400314331055
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0.28117799758911133,
0.6236929893493652,
0.4159420132637024
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0.8582860231399536,
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0.5900959968566895
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0.9170439839363098,
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0.08295600116252899,
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0.017853999510407448
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0.36581000685691833,
0.5325779914855957,
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0.5120440125465393,
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0.634190022945404,
0.4674220085144043,
0.1702509969472885
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[
0.4879559874534607,
0.008179999887943268,
0.8217430114746094
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] |
{
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"alpha": 100.43856048583984,
"beta": 110.84983825683594,
"gamma": 90.68528747558594
}
| 2
|
Fe2O5
|
hard_negative
| false
| null | 0
| 0.37457
| -0.844781
| true
|
[
"oxide",
"metallic"
] | null |
mp-1173644
|
[
"Nb",
"Te"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
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41,
41,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 52
| 2
|
[
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0.6386399865150452,
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[
0.25265800952911377,
0.7463080286979675,
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0.632951021194458,
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0.8513759970664978,
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[
0.19184699654579163,
0.04439299926161766,
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] |
{
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"alpha": 110.38983154296875,
"beta": 90.16446685791016,
"gamma": 90.8763198852539
}
| 2
|
Nb7Te6
|
hard_negative
| false
| null | 0
| 0.003047
| -0.566789
| true
|
[
"metallic"
] | null |
mp-1178831
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
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23,
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23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
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[
0.09892400354146957,
0.6057689785957336,
0.2939850091934204
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[
0.9010760188102722,
0.39423099160194397,
0.7060149908065796
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[
0.3112730085849762,
0.3823229968547821,
0.1568789929151535
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[
0.6887270212173462,
0.6176769733428955,
0.8431209921836853
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[
0.6238070130348206,
0.9553080201148987,
0.08363699913024902
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[
0.37619298696517944,
0.04469199851155281,
0.916363000869751
],
[
0.20676599442958832,
0.30503401160240173,
0.4105130136013031
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[
0.7932339906692505,
0.6949660181999207,
0.5894870162010193
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[
0.7411900162696838,
0.9775819778442383,
0.8034219741821289
],
[
0.25881001353263855,
0.022417999804019928,
0.1965779960155487
]
] |
{
"a": 6.734973907470703,
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"c": 10.020946502685547,
"alpha": 96.75657653808594,
"beta": 99.00839233398438,
"gamma": 109.76396942138672
}
| 2
|
V4O7
|
hard_negative
| false
| null | 0
| 0.415595
| -2.112364
| true
|
[
"oxide",
"metallic"
] | null |
mp-1179504
|
[
"C",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 44
| 2
|
[
[
0.8762170076370239,
0.6982020139694214,
0.9469429850578308
],
[
0.12378299981355667,
0.3017979860305786,
0.053057000041007996
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[
0.5163729786872864,
0.5874800086021423,
0.9063630104064941
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[
0.48362699151039124,
0.41251999139785767,
0.09363699704408646
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[
0.48663800954818726,
0.37561601400375366,
0.7755569815635681
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[
0.5133619904518127,
0.6243839859962463,
0.2244430035352707
],
[
0.01829499937593937,
0.3887920081615448,
0.7511249780654907
],
[
0.9817050099372864,
0.6112080216407776,
0.24887500703334808
],
[
0.6926860213279724,
0.33034101128578186,
0.534654974937439
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[
0.30731400847435,
0.6696590185165405,
0.46534499526023865
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[
0.6292290091514587,
0.577223002910614,
0.6110060214996338
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[
0.37077099084854126,
0.422776997089386,
0.3889940083026886
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[
0.14215199649333954,
0.5920130014419556,
0.7577890157699585
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[
0.8578479886054993,
0.40798699855804443,
0.2422109991312027
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[
0.2998569905757904,
0.8318650126457214,
0.7595909833908081
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[
0.7001429796218872,
0.16813500225543976,
0.2404090017080307
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[
0.21366700530052185,
0.08710099756717682,
0.08938799798488617
],
[
0.7863330245018005,
0.9128990173339844,
0.9106119871139526
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[
0.3235189914703369,
0.970067024230957,
0.864749014377594
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[
0.6764810085296631,
0.02993299998342991,
0.1352510005235672
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[
0.06497800350189209,
0.008092000149190426,
0.6389189958572388
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[
0.9350219964981079,
0.9919080138206482,
0.36108100414276123
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[
0.3374670147895813,
0.06824000179767609,
0.3628289997577667
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[
0.6625329852104187,
0.9317600131034851,
0.6371709704399109
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[
0.03838299959897995,
0.28064000606536865,
0.4268760085105896
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[
0.9616169929504395,
0.7193599939346313,
0.5731239914894104
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[
0.4589430093765259,
0.1385830044746399,
0.5956770181655884
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[
0.5410569906234741,
0.8614169955253601,
0.404323011636734
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[
0.03776700049638748,
0.1681309938430786,
0.8235399723052979
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[
0.9622330069541931,
0.8318690061569214,
0.17645999789237976
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[
0.6038089990615845,
0.18038299679756165,
0.9207980036735535
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[
0.3961910009384155,
0.819616973400116,
0.07920199632644653
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[
0.1856680065393448,
0.6745669841766357,
0.8661999702453613
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[
0.8143320083618164,
0.32543298602104187,
0.13379999995231628
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[
0.493910014629364,
0.5401830077171326,
0.7711920142173767
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[
0.506089985370636,
0.45981699228286743,
0.22880800068378448
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[
0.7367950081825256,
0.40917301177978516,
0.643996000289917
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[
0.26320499181747437,
0.5908269882202148,
0.356003999710083
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[
0.2827650010585785,
0.09336099773645401,
0.9351209998130798
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[
0.7172350287437439,
0.9066389799118042,
0.06487900018692017
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[
0.20143799483776093,
0.10085000097751617,
0.7185099720954895
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[
0.7985619902610779,
0.899150013923645,
0.2814899981021881
],
[
0.21480099856853485,
0.12190599739551544,
0.48650699853897095
],
[
0.785198986530304,
0.8780940175056458,
0.513493001461029
]
] |
{
"a": 5.173160076141357,
"b": 11.592514991760254,
"c": 12.1360445022583,
"alpha": 68.35028076171875,
"beta": 86.93840026855469,
"gamma": 88.25399780273438
}
| 2
|
Si8C3
|
hard_negative
| false
| null | 0
| 0.561837
| 0.394957
| true
|
[
"metallic"
] | null |
mp-1179622
|
[
"N",
"S"
] |
[
16,
16,
7,
7
] | 4
| 2
|
[
[
0.36786800622940063,
0.8132820129394531,
0.3103339970111847
],
[
0.6321319937705994,
0.18671800196170807,
0.6896659731864929
],
[
0.4687170088291168,
0.18581600487232208,
0.3517700135707855
],
[
0.5312830209732056,
0.8141840100288391,
0.6482300162315369
]
] |
{
"a": 3.7962310314178467,
"b": 4.435006141662598,
"c": 4.6198201179504395,
"alpha": 99.99675750732422,
"beta": 93.16644287109375,
"gamma": 91.08085632324219
}
| 2
|
SN
|
general_inorganic
| false
| null | 2.7035
| 0.532221
| 0.532221
| false
|
[
"sulfide"
] | null |
mp-1179985
|
[
"P",
"Br"
] |
[
15,
15,
35,
35
] | 4
| 2
|
[
[
0.359279990196228,
0.5002430081367493,
0.3681289851665497
],
[
0.640720009803772,
0.49975699186325073,
0.6318709850311279
],
[
0.33420199155807495,
0.14498700201511383,
0.7572439908981323
],
[
0.665798008441925,
0.8550130128860474,
0.24275599420070648
]
] |
{
"a": 4.938562870025635,
"b": 5.588940143585205,
"c": 6.306059837341309,
"alpha": 93.18626403808594,
"beta": 96.34378814697266,
"gamma": 111.65473937988281
}
| 2
|
PBr
|
general_inorganic
| false
| null | 1.3982
| 0.25305
| -0.27195
| false
|
[
"halide"
] | null |
mp-1180041
|
[
"Cl",
"Pd"
] |
[
46,
46,
46,
46,
46,
46,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18
| 2
|
[
[
0.5934860110282898,
0.8567410111427307,
0.010580999776721
],
[
0.062212999910116196,
0.3211730122566223,
0.19713999330997467
],
[
0.1661749929189682,
0.37091800570487976,
0.7097039818763733
],
[
0.4065139889717102,
0.14325900375843048,
0.9894189834594727
],
[
0.9377869963645935,
0.6788269877433777,
0.8028600215911865
],
[
0.8338249921798706,
0.6290820240974426,
0.2902959883213043
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[
0.401762992143631,
0.16719099879264832,
0.20371800661087036
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[
0.9905210137367249,
0.7683330178260803,
0.9856359958648682
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[
0.44654199481010437,
0.18110400438308716,
0.7710850238800049
],
[
0.5982369780540466,
0.8328089714050293,
0.7962819933891296
],
[
0.009479000233113766,
0.23166699707508087,
0.014364000409841537
],
[
0.5534579753875732,
0.8188959956169128,
0.2289150059223175
],
[
0.7047889828681946,
0.4460979998111725,
0.21036900579929352
],
[
0.1263899952173233,
0.4416080117225647,
0.36045899987220764
],
[
0.10627300292253494,
0.013276999816298485,
0.5597689747810364
],
[
0.29521098732948303,
0.5539019703865051,
0.7896310091018677
],
[
0.8736100196838379,
0.5583919882774353,
0.63954097032547
],
[
0.8937270045280457,
0.986723005771637,
0.44023099541664124
]
] |
{
"a": 6.25863790512085,
"b": 9.473339080810547,
"c": 10.716300964355469,
"alpha": 80.7654037475586,
"beta": 85.42711639404297,
"gamma": 78.45000457763672
}
| 2
|
PdCl2
|
hard_negative
| false
| null | 0
| 0.282751
| -0.303917
| true
|
[
"halide",
"metallic"
] | null |
mp-1180203
|
[
"O",
"Mo"
] |
[
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.25476300716400146,
0.1663540005683899,
0.7962110042572021
],
[
0.7452369928359985,
0.8336459994316101,
0.20378899574279785
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[
0.32006600499153137,
0.24217599630355835,
0.551584005355835
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[
0.679934024810791,
0.7578240036964417,
0.44841599464416504
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[
0.22950300574302673,
0.9335259795188904,
0.1285810023546219
],
[
0.7704970240592957,
0.06647399812936783,
0.8714190125465393
],
[
0.12471199780702591,
0.4194810092449188,
0.8200070261955261
],
[
0.8752880096435547,
0.5805190205574036,
0.17999300360679626
],
[
0.4123789966106415,
0.8016759753227234,
0.8143600225448608
],
[
0.5876209735870361,
0.19832399487495422,
0.18564000725746155
]
] |
{
"a": 3.773688316345215,
"b": 6.690173625946045,
"c": 7.7992424964904785,
"alpha": 63.943485260009766,
"beta": 78.6738510131836,
"gamma": 74.74324798583984
}
| 2
|
MoO4
|
general_inorganic
| false
| null | 0.498
| 0.469388
| -1.070325
| false
|
[
"oxide"
] | null |
mp-1180654
|
[
"F",
"Ni"
] |
[
28,
28,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.05416199937462807,
0.393979012966156,
0.1319810003042221
],
[
0.7718430161476135,
0.48496198654174805,
0.4670630097389221
],
[
0.45032799243927,
0.10459999740123749,
0.86456298828125
],
[
0.9458379745483398,
0.606020987033844,
0.8680189847946167
],
[
0.22815699875354767,
0.515038013458252,
0.5329369902610779
],
[
0.54967200756073,
0.8953999876976013,
0.1354369968175888
]
] |
{
"a": 3.2176451683044434,
"b": 5.289676666259766,
"c": 7.675683975219727,
"alpha": 107.769775390625,
"beta": 98.9289779663086,
"gamma": 90.35740661621094
}
| 2
|
NiF3
|
general_inorganic
| false
| null | 1.7607
| 0.075802
| -1.84286
| false
|
[
"halide"
] | null |
mp-1181087
|
[
"H",
"O"
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
[
0.670553982257843,
0.695061981678009,
0.0425340011715889
],
[
0.9592199921607971,
0.08405999839305878,
0.37863901257514954
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[
0.5281599760055542,
0.5161370038986206,
0.12246999889612198
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[
0.3294459879398346,
0.3049379885196686,
0.9574660062789917
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[
0.040780000388622284,
0.91593998670578,
0.6213610172271729
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[
0.4718399941921234,
0.4838629961013794,
0.8775299787521362
],
[
0.49147599935531616,
0.7462909817695618,
0.30318599939346313
],
[
0.05614500120282173,
0.7934340238571167,
0.6421489715576172
],
[
0.18512000143527985,
0.13558100163936615,
0.16017800569534302
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[
0.5085240006446838,
0.25370898842811584,
0.6968140006065369
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[
0.9438549876213074,
0.2065660059452057,
0.3578509986400604
],
[
0.8148800134658813,
0.8644189834594727,
0.839821994304657
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[
0.667934000492096,
0.15270699560642242,
0.2674979865550995
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[
0.9775679707527161,
0.3286440074443817,
0.6703490018844604
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[
0.759896993637085,
0.04013099893927574,
0.9442859888076782
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[
0.33206599950790405,
0.8472930192947388,
0.7325019836425781
],
[
0.022431999444961548,
0.6713560223579407,
0.32965099811553955
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[
0.24010300636291504,
0.9598690271377563,
0.05571400001645088
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[
0.6202719807624817,
0.5392469763755798,
0.6078130006790161
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[
0.5669280290603638,
0.23928600549697876,
0.5413860082626343
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[
0.9916970133781433,
0.26148200035095215,
0.8148289918899536
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[
0.3797279894351959,
0.4607529938220978,
0.3921869993209839
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[
0.4330720007419586,
0.7607139945030212,
0.4586139917373657
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[
0.008302999660372734,
0.7385179996490479,
0.1851709932088852
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[
0.4934059977531433,
0.22947299480438232,
0.26222801208496094
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[
0.36864399909973145,
0.7243180274963379,
0.3850260078907013
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[
0.0713139995932579,
0.33851200342178345,
0.7366510033607483
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[
0.5065940022468567,
0.7705270051956177,
0.7377719879150391
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[
0.6313560009002686,
0.2756820023059845,
0.6149740219116211
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[
0.9286860227584839,
0.6614879965782166,
0.2633489966392517
],
[
0.49101701378822327,
0.3228600025177002,
0.9009349942207336
],
[
0.8677430152893066,
0.8912590146064758,
0.9185680150985718
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[
0.3847160041332245,
0.2928580045700073,
0.4002169966697693
],
[
0.5089830160140991,
0.6771399974822998,
0.09906499832868576
],
[
0.13225699961185455,
0.10874100029468536,
0.08143199980258942
],
[
0.6152840256690979,
0.7071419954299927,
0.5997830033302307
]
] |
{
"a": 5.633148193359375,
"b": 6.15201997756958,
"c": 10.363862991333008,
"alpha": 84.15791320800781,
"beta": 76.47290802001953,
"gamma": 75.01806640625
}
| 2
|
H2O
|
general_inorganic
| false
| null | 4.3309
| 0.310177
| -0.969826
| false
|
[
"oxide"
] | null |
mp-1181184
|
[
"Na",
"Pu"
] |
[
11,
11,
11,
11,
11,
11,
94,
94,
94,
94,
94,
94
] | 12
| 2
|
[
[
0.8523399829864502,
0.19652600586414337,
0.8723170161247253
],
[
0.5796110033988953,
0.9677029848098755,
0.26653099060058594
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[
0.7304660081863403,
0.671101987361908,
0.9351819753646851
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[
0.1476600021123886,
0.8034740090370178,
0.12768299877643585
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[
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0.03229700028896332,
0.7334690093994141
],
[
0.26953399181365967,
0.32889801263809204,
0.06481800228357315
],
[
0.9346029758453369,
0.17937299609184265,
0.46491101384162903
],
[
0.7207630276679993,
0.4504759907722473,
0.3433170020580292
],
[
0.2913599908351898,
0.3701449930667877,
0.43719300627708435
],
[
0.0653970018029213,
0.820626974105835,
0.5350890159606934
],
[
0.2792370021343231,
0.5495240092277527,
0.6566830277442932
],
[
0.7086399793624878,
0.6298549771308899,
0.562807023525238
]
] |
{
"a": 5.494786262512207,
"b": 6.798058986663818,
"c": 9.137290954589844,
"alpha": 82.67536926269531,
"beta": 78.79428100585938,
"gamma": 85.84779357910156
}
| 2
|
NaPu
|
hard_negative
| false
| null | 0
| 0.469691
| 0.469691
| true
|
[
"metallic"
] | null |
mp-1181732
|
[
"Se",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 2
|
[
[
0.6027430295944214,
0.8920570015907288,
0.05950399860739708
],
[
0.36066100001335144,
0.3520149886608124,
0.46841898560523987
],
[
0.10889700055122375,
0.9768819808959961,
0.23408199846744537
],
[
0.397257000207901,
0.10794299840927124,
0.940496027469635
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[
0.639339029788971,
0.6479849815368652,
0.5315809845924377
],
[
0.8911030292510986,
0.023118000477552414,
0.7659180164337158
],
[
0.33079299330711365,
0.26663899421691895,
0.18891599774360657
],
[
0.862680971622467,
0.32231199741363525,
0.5134109854698181
],
[
0.8399829864501953,
0.3112109899520874,
0.8843569755554199
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[
0.669206976890564,
0.733361005783081,
0.811083972454071
],
[
0.13731899857521057,
0.6776880025863647,
0.4865890145301819
],
[
0.1600169986486435,
0.6887890100479126,
0.11564300209283829
],
[
0.30043599009513855,
0.0757170021533966,
0.6204850077629089
],
[
0.6995639801025391,
0.9242830276489258,
0.37951499223709106
]
] |
{
"a": 4.721266746520996,
"b": 7.926323413848877,
"c": 8.83019733428955,
"alpha": 97.41938018798828,
"beta": 97.55255126953125,
"gamma": 99.50894165039062
}
| 2
|
Mo3Se4
|
hard_negative
| false
| null | 0
| 0.779321
| 0.136518
| true
|
[
"metallic"
] | null |
mp-1181818
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 29
| 2
|
[
[
0.26904699206352234,
0.8015599846839905,
0.5287439823150635
],
[
0.13710300624370575,
0.20495399832725525,
0.06970900297164917
],
[
0.3655039966106415,
0.6263759732246399,
0.7553340196609497
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[
0.6659489870071411,
0.25175100564956665,
0.9053959846496582
],
[
0.3340510129928589,
0.7482489943504333,
0.0946040004491806
],
[
0.8628969788551331,
0.7950459718704224,
0.9302909970283508
],
[
0.6344959735870361,
0.3736239969730377,
0.2446659952402115
],
[
0.7309529781341553,
0.19844000041484833,
0.47125598788261414
],
[
0.09763800352811813,
0.8961319923400879,
0.06309299916028976
],
[
0.44856300950050354,
0.7618600130081177,
0.23324699699878693
],
[
0.6256809830665588,
0.34772199392318726,
0.38301900029182434
],
[
0.19718599319458008,
0.50273197889328,
0.06668999791145325
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[
0.9630860090255737,
0.09926199913024902,
0.4156149923801422
],
[
0.639506995677948,
0.7611280083656311,
0.8065189719200134
],
[
0.13970600068569183,
0.7378079891204834,
0.8246440291404724
],
[
0.8215299844741821,
0.35407599806785583,
0.5793889760971069
],
[
0.860293984413147,
0.2621920108795166,
0.17535600066184998
],
[
0.35200101137161255,
0.35857200622558594,
0.7736669778823853
],
[
0.3743189871311188,
0.6522780060768127,
0.616981029510498
],
[
0.5,
0,
0.5
],
[
0.5911660194396973,
0.8284739851951599,
0.03239399939775467
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[
0.360493004322052,
0.2388720065355301,
0.19348099827766418
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[
0.17847000062465668,
0.6459239721298218,
0.4206109941005707
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[
0.6479989886283875,
0.6414279937744141,
0.22633300721645355
],
[
0.8028140068054199,
0.4972679913043976,
0.9333099722862244
],
[
0.036913998425006866,
0.900738000869751,
0.5843849778175354
],
[
0.5514370203018188,
0.23814000189304352,
0.7667530179023743
],
[
0.4088340103626251,
0.1715259999036789,
0.9676060080528259
],
[
0.9023619890213013,
0.10386800020933151,
0.9369069933891296
]
] |
{
"a": 5.42805814743042,
"b": 6.592813491821289,
"c": 12.690619468688965,
"alpha": 100.36125183105469,
"beta": 89.50252532958984,
"gamma": 97.35547637939453
}
| 2
|
Cr8O21
|
general_inorganic
| false
| null | 0.8535
| 0.516302
| -1.202183
| false
|
[
"oxide"
] | null |
mp-1182556
|
[
"K",
"Pu"
] |
[
19,
19,
19,
19,
19,
19,
94,
94,
94,
94,
94,
94
] | 12
| 2
|
[
[
0.9837939739227295,
0.20176200568675995,
0.1440100073814392
],
[
0.5321699976921082,
0.8922809958457947,
0.6690189838409424
],
[
0.44248101115226746,
0.6854789853096008,
0.13174700736999512
],
[
0.01620600000023842,
0.7982379794120789,
0.8559899926185608
],
[
0.46783000230789185,
0.10771899670362473,
0.33098098635673523
],
[
0.5575190186500549,
0.31452101469039917,
0.8682529926300049
],
[
0.9193040132522583,
0.16957800090312958,
0.5097429752349854
],
[
0.13145799934864044,
0.32571399211883545,
0.614641010761261
],
[
0.6880930066108704,
0.4859449863433838,
0.5160369873046875
],
[
0.0806960016489029,
0.8304219841957092,
0.49025699496269226
],
[
0.8685420155525208,
0.6742860078811646,
0.385358989238739
],
[
0.31190699338912964,
0.5140550136566162,
0.4839630126953125
]
] |
{
"a": 5.990969657897949,
"b": 6.357051849365234,
"c": 13.55711555480957,
"alpha": 85.88417053222656,
"beta": 84.8016586303711,
"gamma": 86.98513793945312
}
| 2
|
KPu
|
hard_negative
| false
| null | 0
| 0.629184
| 0.629184
| true
|
[
"metallic"
] | null |
mp-1182877
|
[
"O",
"Al"
] |
[
13,
13,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.3878749907016754,
0.6941900253295898,
0.38803398609161377
],
[
0.6121249794960022,
0.30581000447273254,
0.6119660139083862
],
[
0.48654600977897644,
0.6217989921569824,
0.7029690146446228
],
[
0.513454020023346,
0.3782010078430176,
0.2970309853553772
],
[
0.2900039851665497,
0.024437999352812767,
0.4977790117263794
],
[
0.7099959850311279,
0.9755619764328003,
0.5022209882736206
],
[
0.9296990036964417,
0.45159998536109924,
0.06388500332832336
],
[
0.07030099630355835,
0.5483999848365784,
0.936115026473999
]
] |
{
"a": 4.992189884185791,
"b": 5.530492305755615,
"c": 5.532064914703369,
"alpha": 114.95415496826172,
"beta": 115.88765716552734,
"gamma": 94.21792602539062
}
| 2
|
AlO3
|
hard_negative
| false
| null | 0
| 0.878582
| -1.263012
| true
|
[
"oxide",
"metallic"
] | null |
mp-1182887
|
[
"O",
"Al"
] |
[
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0.5205579996109009,
0.8344219923019409,
0.17112399637699127
],
[
0.4794420003890991,
0.1655779927968979,
0.8288760185241699
],
[
0.0047160000540316105,
0.6718170046806335,
0.33226001262664795
],
[
0.9952840209007263,
0.32818299531936646,
0.667739987373352
],
[
0.245618999004364,
0.92050701379776,
0.2781589925289154
],
[
0.754381000995636,
0.07949300110340118,
0.7218409776687622
],
[
0.7151740193367004,
0.41309499740600586,
0.767221987247467
],
[
0.28482601046562195,
0.5869050025939941,
0.23277799785137177
],
[
0.13780400156974792,
0.6107550263404846,
0.5795040130615234
],
[
0.8621960282325745,
0.38924500346183777,
0.42049598693847656
],
[
0.641963005065918,
0.11636000126600266,
0.0696529969573021
],
[
0.35803699493408203,
0.8836399912834167,
0.9303470253944397
],
[
0.7393280267715454,
0.8137909770011902,
0.3880240023136139
],
[
0.260672003030777,
0.18620899319648743,
0.6119760274887085
],
[
0.209197998046875,
0.2993920147418976,
0.8864529728889465
],
[
0.790802001953125,
0.7006080150604248,
0.11354699730873108
]
] |
{
"a": 5.486949920654297,
"b": 6.099676132202148,
"c": 6.955404758453369,
"alpha": 89.73397064208984,
"beta": 94.36283874511719,
"gamma": 99.13642883300781
}
| 2
|
AlO3
|
hard_negative
| false
| null | 0
| 0.680064
| -1.46153
| true
|
[
"oxide",
"metallic"
] | null |
mp-1182902
|
[
"F",
"Al"
] |
[
13,
13,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0.0001320000010309741,
0.3601149916648865,
0.2660529911518097
],
[
0.9998679757118225,
0.6398850083351135,
0.7339469790458679
],
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.4995799958705902,
0.6449480056762695,
0.7291460037231445
],
[
0.5004199743270874,
0.35505199432373047,
0.27085399627685547
],
[
0.9812750220298767,
0.7210360169410706,
0.009651999920606613
],
[
0.018725000321865082,
0.27896401286125183,
0.9903479814529419
]
] |
{
"a": 3.6280179023742676,
"b": 5.193281173706055,
"c": 5.857437610626221,
"alpha": 65.72726440429688,
"beta": 88.2924575805664,
"gamma": 87.5291976928711
}
| 2
|
AlF3
|
general_inorganic
| false
| null | 7.4904
| 0.041549
| -3.82422
| false
|
[
"halide"
] | null |
mp-1187081
|
[
"Si",
"Sn"
] |
[
14,
50,
50,
50
] | 4
| 2
|
[
[
0,
0.5,
0
],
[
0.5067489743232727,
0.7529619932174683,
0.7725890278816223
],
[
0.4932509958744049,
0.24703800678253174,
0.22741100192070007
],
[
0,
0,
0.5
]
] |
{
"a": 4.889904022216797,
"b": 5.0033860206604,
"c": 5.227876663208008,
"alpha": 100.37553405761719,
"beta": 110.28002166748047,
"gamma": 114.4730453491211
}
| 2
|
SiSn3
|
hard_negative
| false
| null | 0
| 0.321409
| 0.321409
| true
|
[
"metallic"
] | null |
mp-1188070
|
[
"Zn",
"Sn"
] |
[
30,
30,
30,
30,
30,
30,
50,
50
] | 8
| 2
|
[
[
0.2419469952583313,
0.3164350092411041,
0.16826100647449493
],
[
0.24307699501514435,
0.849174976348877,
0.1681949943304062
],
[
0.24069400131702423,
0.8645380139350891,
0.7315040230751038
],
[
0.7580530047416687,
0.6835650205612183,
0.8317390084266663
],
[
0.7569230198860168,
0.15082499384880066,
0.8318049907684326
],
[
0.759306013584137,
0.13546200096607208,
0.26849600672721863
],
[
0.7817190289497375,
0.6595309972763062,
0.31770598888397217
],
[
0.21828100085258484,
0.34046900272369385,
0.6822940111160278
]
] |
{
"a": 4.524374961853027,
"b": 5.834029197692871,
"c": 6.756640434265137,
"alpha": 114.38382720947266,
"beta": 104.05113220214844,
"gamma": 91.73455810546875
}
| 2
|
Zn3Sn
|
hard_negative
| false
| null | 0
| 0.098808
| 0.098808
| true
|
[
"metallic"
] | null |
mp-1188454
|
[
"O",
"Pb"
] |
[
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 2
|
[
[
0.25299501419067383,
0.9326099753379822,
0.642274022102356
],
[
0.7470049858093262,
0.06739000231027603,
0.35772600769996643
],
[
0.25199198722839355,
0.3993319869041443,
0.5794450044631958
],
[
0.7480080127716064,
0.6006680130958557,
0.4205549955368042
],
[
0.2392529994249344,
0.7191240191459656,
0.12410400062799454
],
[
0.7607470154762268,
0.2808760106563568,
0.8758959770202637
],
[
0.4667530059814453,
0.39333799481391907,
0.16056999564170837
],
[
0.5332469940185547,
0.6066619753837585,
0.8394299745559692
],
[
0.07901500165462494,
0.4303460121154785,
0.17560899257659912
],
[
0.9209849834442139,
0.5696539878845215,
0.8243910074234009
],
[
0.23918600380420685,
0.2052299976348877,
0.9821360111236572
],
[
0.7608140110969543,
0.7947700023651123,
0.01786400005221367
],
[
0.2537209987640381,
0.19918300211429596,
0.26221999526023865
],
[
0.7462790012359619,
0.8008170127868652,
0.737779974937439
],
[
0.0029430000577121973,
0.17964699864387512,
0.6223459839820862
],
[
0.9970570206642151,
0.8203529715538025,
0.37765398621559143
],
[
0.5048249959945679,
0.18541499972343445,
0.6253989934921265
],
[
0.49517500400543213,
0.8145849704742432,
0.37460100650787354
]
] |
{
"a": 5.86798095703125,
"b": 7.3516106605529785,
"c": 7.469907283782959,
"alpha": 104.33460235595703,
"beta": 90.40377044677734,
"gamma": 90.57054901123047
}
| 2
|
PbO2
|
hard_negative
| false
| null | 0.0353
| 0.730154
| -0.569493
| false
|
[
"oxide"
] | null |
mp-1188913
|
[
"S",
"Cs"
] |
[
55,
55,
55,
55,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 2
|
[
[
0.044385649263858795,
0.3267274498939514,
0.09602159261703491
],
[
0.9556143283843994,
0.6732725501060486,
0.9039784073829651
],
[
0.10693348199129105,
0.6920011639595032,
0.38756874203681946
],
[
0.8930665254592896,
0.3079988360404968,
0.6124312877655029
],
[
0.5357080698013306,
0.6524738669395447,
0.1482158750295639
],
[
0.46429190039634705,
0.3475261628627777,
0.8517841100692749
],
[
0.5772585868835449,
0.3881472647190094,
0.32956358790397644
],
[
0.4227413833141327,
0.611852765083313,
0.6704363822937012
],
[
0.5142484903335571,
0.8598555326461792,
0.10331445932388306
],
[
0.48575150966644287,
0.1401444673538208,
0.8966855406761169
],
[
0.7975946068763733,
0.9863834381103516,
0.2100445181131363
],
[
0.2024054229259491,
0.013616570271551609,
0.7899554967880249
],
[
0.6427567005157471,
0.035619501024484634,
0.37083765864372253
],
[
0.35724326968193054,
0.9643805027008057,
0.6291623115539551
],
[
0.36880409717559814,
0.20940493047237396,
0.3637230098247528
],
[
0.6311959028244019,
0.7905950546264648,
0.6362770199775696
]
] |
{
"a": 4.746732711791992,
"b": 9.31531047821045,
"c": 11.651603698730469,
"alpha": 95.06536102294922,
"beta": 95.3074951171875,
"gamma": 89.59981536865234
}
| 2
|
CsS3
|
general_inorganic
| false
| null | 1.6567
| 0
| -0.655204
| false
|
[
"sulfide"
] | null |
mp-1189572
|
[
"S",
"As"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20
| 2
|
[
[
0.3926953375339508,
0.3590379059314728,
0.3245958089828491
],
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CoN12
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mp-1194653
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NaP15
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C3F5
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| 2
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V5O14
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hard_negative
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mp-1204718
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{
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| 2
|
Mn2O3
|
general_inorganic
| false
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| 0.076887
| -1.937033
| false
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[
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mp-1206211
|
[
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[
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| 2
|
CaC6
|
hard_negative
| false
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| 0.69699
| true
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[
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mp-1209298
|
[
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| 2
|
RbP15
|
general_inorganic
| false
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| 0
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| false
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mp-1209336
|
[
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0.2246757596731186,
0.40685737133026123,
0.8649928569793701
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[
0.7753242254257202,
0.5931426286697388,
0.1350071132183075
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[
0.17910461127758026,
0.04211582988500595,
0.22355671226978302
],
[
0.8208953738212585,
0.9578841924667358,
0.7764433026313782
]
] |
{
"a": 6.490281105041504,
"b": 8.614018440246582,
"c": 11.268573760986328,
"alpha": 107.49459838867188,
"beta": 96.83167266845703,
"gamma": 100.07846069335938
}
| 2
|
Pr2Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.700719
| true
|
[
"metallic"
] | null |
mp-1209915
|
[
"O",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 31
| 2
|
[
[
0.18301600217819214,
0.11154600232839584,
0.3666529953479767
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[
0.8169839978218079,
0.888454020023346,
0.6333469748497009
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[
0.3661069869995117,
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0.6338930130004883,
0.8564220070838928,
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0.2717140018939972,
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0.522819995880127
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0.7282860279083252,
0.3625810146331787,
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0.5290600061416626,
0.2670089900493622,
0.07799399644136429
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0.7329909801483154,
0.9220060110092163
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[
0,
0,
0
],
[
0.1271120011806488,
0.5527200102806091,
0.17354799807071686
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[
0.8728880286216736,
0.44727998971939087,
0.8264520168304443
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[
0.54032301902771,
0.1786230057477951,
0.29721599817276
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[
0.4596770107746124,
0.8213769793510437,
0.70278400182724
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[
0.040745001286268234,
0.4262309968471527,
0.3713729977607727
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[
0.9592549800872803,
0.5737689733505249,
0.6286270022392273
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[
0.20210899412631989,
0.22454899549484253,
0.1577710062265396
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[
0.7978910207748413,
0.7754510045051575,
0.8422290086746216
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[
0.3714500069618225,
0.3250789940357208,
0.5385760068893433
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[
0.6285499930381775,
0.6749209761619568,
0.46142399311065674
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[
0.03535600006580353,
0.15870900452136993,
0.7980520129203796
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[
0.9646440148353577,
0.8412910103797913,
0.20194800198078156
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[
0.8503860235214233,
0.05532800033688545,
0.43580201268196106
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[
0.14961400628089905,
0.9446719884872437,
0.5641980171203613
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[
0.8746179938316345,
0.33803999423980713,
0.03846200183033943
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[
0.12538200616836548,
0.6619600057601929,
0.9615380167961121
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[
0.3329089879989624,
0.03355899825692177,
0.9315959811210632
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[
0.6670910120010376,
0.9664409756660461,
0.06840399652719498
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[
0.46844398975372314,
0.5938739776611328,
0.12721000611782074
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[
0.5315560102462769,
0.4061259925365448,
0.8727899789810181
],
[
0.2933509945869446,
0.7979360222816467,
0.33287501335144043
],
[
0.7066490054130554,
0.20206399261951447,
0.6671249866485596
]
] |
{
"a": 6.896696090698242,
"b": 7.0355610847473145,
"c": 10.757771492004395,
"alpha": 94.57585906982422,
"beta": 92.55314636230469,
"gamma": 98.71803283691406
}
| 2
|
Pr11O20
|
hard_negative
| false
| null | 0
| 0.048843
| -3.259381
| true
|
[
"oxide",
"metallic"
] | null |
mp-1210215
|
[
"Pd",
"Pb"
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32
| 2
|
[
[
0.47672101855278015,
0.23723538219928741,
0.2918243408203125
],
[
0.5232790112495422,
0.7627646327018738,
0.7081756591796875
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[
0.35778993368148804,
0.11833565682172775,
0.5421813130378723
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[
0.642210066318512,
0.8816643357276917,
0.4578186869621277
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[
0.5943912863731384,
0.35939350724220276,
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0.4056087136268616,
0.6406064629554749,
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0.06786730885505676,
0.8014481067657471,
0.2936782240867615
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0.9321326613426208,
0.19855189323425293,
0.7063217759132385
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0.052504610270261765,
0.3162165880203247,
0.45611369609832764
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0.9474954009056091,
0.6837834119796753,
0.5438863039016724
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0.7635420560836792,
0.0012222500517964363,
0.20859137177467346
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[
0.2364579737186432,
0.9987777471542358,
0.7914086580276489
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[
0.17252489924430847,
0.4355263411998749,
0.20549127459526062
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[
0.8274750709533691,
0.5644736289978027,
0.7945087552070618
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0.18343761563301086,
0.9212818145751953,
0.04119301959872246
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0.8165623545646667,
0.07871820777654648,
0.9588069915771484
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0.43514785170555115,
0.23324793577194214,
0.6797035336494446
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[
0.5648521780967712,
0.7667520642280579,
0.32029643654823303
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0.3154606223106384,
0.11196765303611755,
0.9267804026603699
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0.6845393776893616,
0.8880323767662048,
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[
0.004005200229585171,
0.2987191379070282,
0.32254162430763245
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[
0.9959948062896729,
0.7012808322906494,
0.6774584054946899
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0.5558608770370483,
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0.44413912296295166,
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0.11605215817689896,
0.8206284046173096,
0.42763879895210266
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0.8839478492736816,
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0.572361171245575
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[
0.23488113284111023,
0.9379298686981201,
0.17684544622898102
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0.7651188969612122,
0.06207013875246048,
0.8231545686721802
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[
0.674724817276001,
0.47084173560142517,
0.18055759370326996
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[
0.3252752125263214,
0.5291582345962524,
0.8194423913955688
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[
0.12047416716814041,
0.4170571267604828,
0.06966246664524078
],
[
0.8795258402824402,
0.5829428434371948,
0.9303375482559204
]
] |
{
"a": 5.634721755981445,
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"c": 21.7030086517334,
"alpha": 95.84983825683594,
"beta": 95.81791687011719,
"gamma": 99.5984878540039
}
| 2
|
PdPb
|
hard_negative
| false
| null | 0
| 0
| -0.267065
| true
|
[
"metallic"
] | null |
mp-1210365
|
[
"Br",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40
| 2
|
[
[
0.3231230080127716,
0.24567799270153046,
0.11704300343990326
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[
0.6768770217895508,
0.7543219923973083,
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0.5655230283737183,
0.13447199761867523,
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0.6788880228996277,
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0.332055002450943,
0.17669199407100677,
0.3173159956932068
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0.6679450273513794,
0.823307991027832,
0.6826840043067932
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0.3313870131969452,
0.3890570104122162,
0.2727600038051605
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0.6686130166053772,
0.6109430193901062,
0.7272400259971619
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[
0.5661119818687439,
0.3364050090312958,
0.23884199559688568
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[
0.4338879883289337,
0.6635950207710266,
0.7611579895019531
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[
0.21732600033283234,
0.14222200214862823,
0.44896700978279114
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[
0.7826740145683289,
0.857778012752533,
0.5510330200195312
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[
0.11032100021839142,
0.31627801060676575,
0.14729300141334534
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[
0.8896790146827698,
0.6837220191955566,
0.852707028388977
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[
0.5479779839515686,
0.29284998774528503,
0.06978199630975723
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[
0.452021986246109,
0.7071499824523926,
0.930217981338501
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[
0.5668830275535583,
0.48369300365448,
0.37872299551963806
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[
0.43311700224876404,
0.51630699634552,
0.6212769746780396
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[
0.5497480034828186,
0.007712000049650669,
0.1330839991569519
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[
0.4502519965171814,
0.9922879934310913,
0.8669160008430481
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[
0.6054120063781738,
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[
0.39458799362182617,
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[
0.1950490027666092,
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[
0.804951012134552,
0.45326700806617737,
0.24774299561977386
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[
0.217958003282547,
0.2359820008277893,
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[
0.7820420265197754,
0.7640179991722107,
0.05006999894976616
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[
0.21324999630451202,
0.4868209958076477,
0.37409400939941406
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[
0.7867500185966492,
0.5131790041923523,
0.6259059906005859
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[
0.10909400135278702,
0.03312300145626068,
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[
0.8909059762954712,
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[
0.8044729828834534,
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[
0.19552700221538544,
0.8929589986801147,
0.660535991191864
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[
0.5445910096168518,
0.1916559934616089,
0.44572898745536804
],
[
0.4554089903831482,
0.8083440065383911,
0.5542709827423096
],
[
0.4069010019302368,
0.5492609739303589,
0.16103200614452362
],
[
0.5930989980697632,
0.4507389962673187,
0.8389679789543152
],
[
0.19634999334812164,
0.8842059969902039,
0.02849400043487549
],
[
0.8036500215530396,
0.11579400300979614,
0.9715059995651245
]
] |
{
"a": 10.187002182006836,
"b": 10.766186714172363,
"c": 14.908294677734375,
"alpha": 92.8359603881836,
"beta": 102.15779876708984,
"gamma": 101.5125732421875
}
| 2
|
Re3Br7
|
general_inorganic
| false
| null | 0.3599
| 0
| -0.650799
| false
|
[
"halide"
] | null |
mp-1211329
|
[
"Sn",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20
| 2
|
[
[
0.3274422287940979,
0.035714779049158096,
0.7449097633361816
],
[
0.6725577712059021,
0.9642851948738098,
0.25509023666381836
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[
0.9582065939903259,
0.25419342517852783,
0.05242858827114105
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[
0.041793420910835266,
0.7458065748214722,
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[
0.5579066872596741,
0.43039074540138245,
0.33520734310150146
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[
0.4420933425426483,
0.5696092247962952,
0.6647926568984985
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[
0.13041847944259644,
0.7490944266319275,
0.37889230251312256
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[
0.8695815205574036,
0.2509056031703949,
0.6211076974868774
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[
0.05172327905893326,
0.3493642807006836,
0.38043731451034546
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[
0.948276698589325,
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[
0.43707048892974854,
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0.5629295110702515,
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[
0.33182188868522644,
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[
0.6681780815124512,
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[
0.2250627726316452,
0.4070342481136322,
0.8656290173530579
],
[
0.7749372124671936,
0.5929657220840454,
0.13437098264694214
],
[
0.1817975640296936,
0.044449299573898315,
0.22377179563045502
],
[
0.8182024359703064,
0.9555506706237793,
0.7762281894683838
]
] |
{
"a": 6.571308612823486,
"b": 8.740389823913574,
"c": 11.385305404663086,
"alpha": 107.49333953857422,
"beta": 96.83456420898438,
"gamma": 99.91085815429688
}
| 2
|
La2Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.84369
| true
|
[
"metallic"
] | null |
mp-1211471
|
[
"P",
"K"
] |
[
19,
19,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32
| 2
|
[
[
0.21837033331394196,
0.2143046259880066,
0.0024313300382345915
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[
0.7816296815872192,
0.7856953740119934,
0.997568666934967
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[
0.018596980720758438,
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[
0.9814029932022095,
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0.2874794006347656,
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[
0.7125205993652344,
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0.11277484148740768,
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0.8872251510620117,
0.23677891492843628,
0.6977803111076355
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[
0.3367495536804199,
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[
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[
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[
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[
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[
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[
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[
0.689068615436554,
0.01473294012248516,
0.405210942029953
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[
0.30042892694473267,
0.4611967206001282,
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[
0.6995710730552673,
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[
0.0325627401471138,
0.8945651650428772,
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[
0.9674372673034668,
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[
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[
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[
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[
0.47334396839141846,
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[
0.12162578850984573,
0.898753821849823,
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],
[
0.8783742189407349,
0.10124616324901581,
0.16385360062122345
],
[
0.342385470867157,
0.7946221828460693,
0.840586245059967
],
[
0.657614529132843,
0.20537781715393066,
0.15941375494003296
]
] |
{
"a": 7.325438022613525,
"b": 9.310752868652344,
"c": 12.24877643585205,
"alpha": 89.31548309326172,
"beta": 101.55164337158203,
"gamma": 109.708251953125
}
| 2
|
KP15
|
general_inorganic
| false
| null | 1.5227
| 0
| -0.123339
| false
| null | null |
mp-1213091
|
[
"Ni",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 40
| 2
|
[
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[
0.2988460063934326,
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] |
{
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"gamma": 90.28801727294922
}
| 2
|
In3Ni7
|
hard_negative
| false
| null | 0
| 0.022144
| -0.10578
| true
|
[
"metallic"
] | null |
mp-1213668
|
[
"Si",
"Cu"
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[
29,
29,
29,
29,
29,
29,
29,
14,
14,
14,
14,
14,
14
] | 13
| 2
|
[
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[
0.9999680519104004,
0.33333009481430054,
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] |
{
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"alpha": 90.0121078491211,
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"gamma": 118.69766998291016
}
| 2
|
Cu7Si6
|
hard_negative
| false
| null | 0.0064
| 2.818135
| 2.7657
| false
| null | null |
mp-1213798
|
[
"O",
"Cr"
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[
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8,
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8,
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8
] | 34
| 2
|
[
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[
0.4456704258918762,
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] |
{
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"gamma": 107.72801208496094
}
| 2
|
Cr6O11
|
hard_negative
| false
| null | 0
| 0.018088
| -2.123403
| true
|
[
"oxide",
"metallic"
] | null |
mp-1213936
|
[
"Sn",
"Ce"
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[
58,
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58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20
| 2
|
[
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[
0.8261970281600952,
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{
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"gamma": 100.10539245605469
}
| 2
|
Ce2Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.593769
| true
|
[
"metallic"
] | null |
mp-1214278
|
[
"C",
"Cl"
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[
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] | 50
| 2
|
[
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{
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}
| 2
|
C13Cl12
|
general_inorganic
| false
| null | 2.466
| 0.137954
| 0.038528
| false
|
[
"halide"
] | null |
mp-1214295
|
[
"C",
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| 2
|
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{
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| 2
|
CCl
|
general_inorganic
| false
| null | 2.1141
| 0.192072
| 0.088503
| false
|
[
"halide"
] | null |
mp-1214506
|
[
"C",
"Br"
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| 2
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[
0.4550490081310272,
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] |
{
"a": 12.68963623046875,
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"alpha": 119.51063537597656,
"beta": 117.37540435791016,
"gamma": 84.86408233642578
}
| 2
|
C15Br7
|
general_inorganic
| false
| null | 1.2164
| 0.209926
| 0.124029
| false
|
[
"halide"
] | null |
mp-1214764
|
[
"B",
"O"
] |
[
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
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[
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0.922527015209198,
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[
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],
[
0.24544599652290344,
0.6384149789810181,
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]
] |
{
"a": 6.18941593170166,
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"c": 6.62060022354126,
"alpha": 61.626953125,
"beta": 77.16363525390625,
"gamma": 74.82988739013672
}
| 2
|
BO3
|
hard_negative
| false
| null | 0
| 0.834056
| -0.91473
| true
|
[
"oxide",
"metallic"
] | null |
mp-1214889
|
[
"Al",
"Re"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75,
75,
75,
75
] | 15
| 2
|
[
[
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0.204396054148674,
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[
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{
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"gamma": 98.99433135986328
}
| 2
|
Al11Re4
|
hard_negative
| false
| null | 0
| 0
| -0.400965
| true
|
[
"metallic"
] | null |
mp-1214894
|
[
"Al",
"Cr"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | 15
| 2
|
[
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[
0.34227699041366577,
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{
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"gamma": 100.57772064208984
}
| 2
|
Al11Cr4
|
hard_negative
| false
| null | 0
| 0.002588
| -0.150564
| true
|
[
"metallic"
] | null |
mp-1214901
|
[
"Al",
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26
] | 19
| 2
|
[
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0.7720702886581421,
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"gamma": 97.15510559082031
}
| 2
|
Al12Fe7
|
hard_negative
| false
| null | 0
| 0.013503
| -0.313315
| true
|
[
"metallic"
] | null |
mp-1215015
|
[
"B",
"Os"
] |
[
5,
5,
76,
76
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| 2
|
[
[
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0.7248659729957581,
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{
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}
| 2
|
BOs
|
hard_negative
| false
| null | 0
| 0.406089
| 0.133734
| true
|
[
"metallic"
] | null |
mp-1215280
|
[
"Se",
"Zr"
] |
[
40,
40,
40,
40,
34,
34,
34,
34
] | 8
| 2
|
[
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0.7408900260925293
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0.08082299679517746,
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0.16028399765491486
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[
0.7671930193901062,
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{
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"beta": 67.63842010498047,
"gamma": 68.45075225830078
}
| 2
|
ZrSe
|
hard_negative
| false
| null | 0
| 0.338496
| -1.218656
| true
|
[
"metallic"
] | null |
mp-1216498
|
[
"S",
"V"
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[
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
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| 2
|
[
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{
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"gamma": 91.00723266601562
}
| 2
|
V3S5
|
hard_negative
| false
| null | 0
| 0.051154
| -1.218118
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1217210
|
[
"Ti",
"Te"
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[
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22,
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22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
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| 2
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[
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{
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}
| 2
|
Ti2Te3
|
hard_negative
| false
| null | 0
| 0.003904
| -0.848243
| true
|
[
"metallic"
] | null |
mp-1217447
|
[
"Rh",
"Te"
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[
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52,
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52,
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 34
| 2
|
[
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{
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"gamma": 79.0277328491211
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| 2
|
Te10Rh7
|
hard_negative
| false
| null | 0
| 0
| -0.438261
| true
|
[
"metallic"
] | null |
mp-1218680
|
[
"Sr",
"Bi"
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[
38,
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38,
38,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 15
| 2
|
[
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] |
{
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}
| 2
|
Sr4Bi11
|
hard_negative
| false
| null | 0
| 0.248824
| -0.292741
| true
|
[
"metallic"
] | null |
mp-1220184
|
[
"O",
"Ni"
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[
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28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
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| 2
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Ni5O11
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hard_negative
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[
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mp-12205
|
[
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Ti4O7
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hard_negative
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mp-1221177
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| 2
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Nd14Cl33
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hard_negative
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[
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mp-1221178
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[
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Na7Sn12
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mp-1221693
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MnF4
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Mn8O17
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| 2
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HN
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general_inorganic
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| 0.192386
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mp-1226086
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Cr5Te6
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hard_negative
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[
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mp-1226371
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Cr2Se3
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hard_negative
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[
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mp-1226578
|
[
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Cr19S30
|
hard_negative
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[
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mp-1237317
|
[
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| 2
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Mg5Mn3
|
hard_negative
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[
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mp-1238909
|
[
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[
0.6984260082244873,
0.21412800252437592,
0.35118600726127625
],
[
0.5612090229988098,
0.23829500377178192,
0.7715820074081421
],
[
0.47293999791145325,
0.2129960060119629,
0.24442000687122345
],
[
0.28316500782966614,
0.17226199805736542,
0.40350401401519775
],
[
0.6613950133323669,
0.15657399594783783,
0.5723279714584351
],
[
0.48048800230026245,
0.04394499957561493,
0.3951149880886078
],
[
0.39072200655937195,
0.13388299942016602,
0.6082119941711426
]
] |
{
"a": 10.868186950683594,
"b": 11.790144920349121,
"c": 11.985748291015625,
"alpha": 90.74861907958984,
"beta": 90.14350891113281,
"gamma": 94.77182006835938
}
| 2
|
Ti13Pt42
|
hard_negative
| false
| null | 0
| 0.885869
| 0.000797
| true
|
[
"metallic"
] | null |
mp-1245393
|
[
"O",
"Mg"
] |
[
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.926701009273529,
0.8242670297622681,
0.2487725019454956
],
[
0.07329899817705154,
0.17573300004005432,
0.7512274980545044
],
[
0.6508070230484009,
0.3663400113582611,
0.13446049392223358
],
[
0.3491930067539215,
0.6336600184440613,
0.8655394911766052
],
[
0.6589099764823914,
0.1779100000858307,
0.5488834977149963
],
[
0.8734040260314941,
0.46393999457359314,
0.8262525200843811
],
[
0.12659600377082825,
0.5360599756240845,
0.1737474948167801
],
[
0.34108999371528625,
0.8220900297164917,
0.45111650228500366
],
[
0.29633501172065735,
0.8702239990234375,
0.6451135277748108
],
[
0.485852986574173,
0.8876720070838928,
0.041129499673843384
],
[
0.703665018081665,
0.1297760009765625,
0.3548865020275116
],
[
0.5141469836235046,
0.11232800036668777,
0.9588704705238342
]
] |
{
"a": 3.2441654205322266,
"b": 6.3540215492248535,
"c": 6.835995197296143,
"alpha": 88.40187072753906,
"beta": 77.55098724365234,
"gamma": 88.9050064086914
}
| 2
|
MgO2
|
general_inorganic
| false
| null | 0.4126
| 0.372542
| -1.652998
| false
|
[
"oxide"
] | null |
mp-1249969
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60
| 2
|
[
[
0.27181270718574524,
0.4993331730365753,
0.7348077297210693
],
[
0.7281872630119324,
0.5006668567657471,
0.2651922404766083
],
[
0.589544415473938,
0.4456446170806885,
0.732629656791687
],
[
0.4104556143283844,
0.5543553829193115,
0.267370343208313
],
[
0.811649739742279,
0.6074337959289551,
0.6753761172294617
],
[
0.18835024535655975,
0.3925662040710449,
0.3246239125728607
],
[
0.07666061818599701,
0.5724790096282959,
0.8774644732475281
],
[
0.9233393669128418,
0.4275209903717041,
0.12253550440073013
],
[
0.7627893090248108,
0.8515022993087769,
0.5886827707290649
],
[
0.2372107058763504,
0.14849767088890076,
0.41131722927093506
],
[
0.8512884378433228,
0.1258678287267685,
0.6760579347610474
],
[
0.14871157705783844,
0.8741321563720703,
0.32394206523895264
],
[
0.8713375329971313,
0.34516650438308716,
0.8764962553977966
],
[
0.12866246700286865,
0.6548334956169128,
0.12350375205278397
],
[
0.2022283375263214,
0.6175768375396729,
0.5295704007148743
],
[
0.7977716326713562,
0.38242316246032715,
0.47042959928512573
],
[
0.5711342096328735,
0.22871792316436768,
0.5320401787757874
],
[
0.42886582016944885,
0.7712820768356323,
0.46795979142189026
],
[
0.07011692225933075,
0.2500849962234497,
0.5804848670959473
],
[
0.9298830628395081,
0.7499150037765503,
0.41951513290405273
],
[
0.4513564705848694,
0.489767849445343,
0.7756090760231018
],
[
0.5486435294151306,
0.510232150554657,
0.2243909388780594
],
[
0.22837933897972107,
0.5829949975013733,
0.6462598443031311
],
[
0.7716206312179565,
0.4170050024986267,
0.3537401556968689
],
[
0.17725099623203278,
0.36331573128700256,
0.6781201958656311
],
[
0.8227490186691284,
0.636684238910675,
0.3218798041343689
],
[
0.23033703863620758,
0.5635499358177185,
0.8448968529701233
],
[
0.7696629762649536,
0.4364500641822815,
0.1551031619310379
],
[
0.5246537923812866,
0.32854217290878296,
0.6249220371246338
],
[
0.4753462076187134,
0.671457827091217,
0.3750779330730438
],
[
0.7167063355445862,
0.4045640230178833,
0.8291055560112
],
[
0.2832936942577362,
0.5954359769821167,
0.17089445888996124
],
[
0.660252034664154,
0.5585974454879761,
0.6971899271011353
],
[
0.33974799513816833,
0.4414025545120239,
0.30281007289886475
],
[
0.7951544523239136,
0.7397975325584412,
0.6481837034225464
],
[
0.20484556257724762,
0.26020246744155884,
0.3518162965774536
],
[
0.836901068687439,
0.5071427226066589,
0.5721341371536255
],
[
0.16309896111488342,
0.49285727739334106,
0.4278658628463745
],
[
0.9539637565612793,
0.6241757273674011,
0.7865680456161499
],
[
0.04603626951575279,
0.3758242428302765,
0.2134319543838501
],
[
0.013353059999644756,
0.4351641833782196,
0.8782371878623962
],
[
0.9866469502449036,
0.564835786819458,
0.12176280468702316
],
[
0.1117510199546814,
0.6659454703330994,
0.9992838501930237
],
[
0.8882489800453186,
0.33405452966690063,
0.0007161449757404625
],
[
0.8444864153862,
0.9813857078552246,
0.6766549944877625
],
[
0.15551358461380005,
0.018614264205098152,
0.32334500551223755
],
[
0.8285199999809265,
0.8290801644325256,
0.4848024249076843
],
[
0.17148001492023468,
0.17091982066631317,
0.5151975750923157
],
[
0.5816459655761719,
0.8591777086257935,
0.5474388003349304
],
[
0.4183540642261505,
0.14082232117652893,
0.4525611996650696
],
[
0.6942865252494812,
0.14706452190876007,
0.5897262692451477
],
[
0.3057135045528412,
0.8529354929924011,
0.4102737605571747
],
[
0.8696556091308594,
0.20898520946502686,
0.7995815873146057
],
[
0.13034437596797943,
0.7910147905349731,
0.20041842758655548
],
[
0.9923565983772278,
0.16283056139945984,
0.6369200944900513
],
[
0.007643419783562422,
0.8371694087982178,
0.36307990550994873
],
[
0.35562509298324585,
0.6978662014007568,
0.5373993515968323
],
[
0.6443749070167542,
0.30213379859924316,
0.4626006782054901
],
[
0.06028800085186958,
0.6976771354675293,
0.5068520903587341
],
[
0.9397119879722595,
0.3023228645324707,
0.49314793944358826
]
] |
{
"a": 9.29804801940918,
"b": 11.1334810256958,
"c": 13.001521110534668,
"alpha": 103.36720275878906,
"beta": 107.56189727783203,
"gamma": 92.3046875
}
| 2
|
SiO2
|
general_inorganic
| false
| null | 5.6645
| 0.023596
| -3.249235
| false
|
[
"oxide",
"silicate"
] | null |
mp-1271757
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.6670989990234375,
0.8188679814338684,
0.4814249873161316
],
[
0.17361199855804443,
0.5185210108757019,
0.819471001625061
],
[
0.8263880014419556,
0.4814789891242981,
0.18052899837493896
],
[
0.3329010009765625,
0.1811320036649704,
0.5185750126838684
],
[
0.869983971118927,
0.2962239980697632,
0.38050100207328796
],
[
0.48139598965644836,
0.6210169792175293,
0.2937059998512268
],
[
0.5186039805412292,
0.3789829909801483,
0.7062940001487732
],
[
0.1300159990787506,
0.7037760019302368,
0.6194990277290344
],
[
0.17599999904632568,
0.9461110234260559,
0.3663330078125
],
[
0.7851880192756653,
0.6341699957847595,
0.9461699724197388
],
[
0.8240000009536743,
0.05388899892568588,
0.6336669921875
],
[
0.2148119956254959,
0.3658300042152405,
0.05383000150322914
]
] |
{
"a": 2.9329757690429688,
"b": 7.35964822769165,
"c": 7.415134906768799,
"alpha": 88.47769165039062,
"beta": 99.98164367675781,
"gamma": 98.8797607421875
}
| 2
|
VO2
|
general_inorganic
| false
| null | 0.9501
| 0.10478
| -2.417688
| false
|
[
"oxide"
] | null |
mp-1272338
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0.590740978717804,
0.4606029987335205,
0.2229900062084198
],
[
0.09206599742174149,
0.9617639780044556,
0.7205179929733276
],
[
0.40925899147987366,
0.5393970012664795,
0.7770100235939026
],
[
0.9079340100288391,
0.03823599964380264,
0.27948200702667236
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5530920028686523,
0.25612398982048035,
0.7470539808273315
],
[
0.44690799713134766,
0.7438759803771973,
0.25294598937034607
],
[
0.6132680177688599,
0.7695909738540649,
0.6667270064353943
],
[
0.8145089745521545,
0.28944700956344604,
0.1615069955587387
],
[
0.3867320120334625,
0.23040899634361267,
0.3332729935646057
],
[
0.18549099564552307,
0.710552990436554,
0.8384929895401001
],
[
0.21917599439620972,
0.2855449914932251,
0.9478750228881836
],
[
0.018472999334335327,
0.7834410071372986,
0.4376299977302551
],
[
0.7808240056037903,
0.7144550085067749,
0.0521249994635582
],
[
0.9815269708633423,
0.21655899286270142,
0.5623700022697449
]
] |
{
"a": 5.189060688018799,
"b": 5.702524185180664,
"c": 7.466029167175293,
"alpha": 97.91092681884766,
"beta": 110.14588928222656,
"gamma": 116.5248794555664
}
| 2
|
V3O5
|
general_inorganic
| false
| null | 1.3118
| 0.007672
| -2.522346
| false
|
[
"oxide"
] | null |
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