mp_id
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38
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200
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1228098
|
[
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| 1
|
Ho6Ge11
|
hard_negative
| false
| null | 0
| 0.119286
| -0.529086
| true
|
[
"metallic"
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mp-1228811
|
[
"B",
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| 1
|
B11Rh18
|
hard_negative
| false
| null | 0
| 0.026875
| -0.32163
| true
|
[
"metallic"
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mp-1232391
|
[
"O",
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{
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| 1
|
Nb4O9
|
hard_negative
| false
| null | 0
| 0.200981
| -2.785877
| true
|
[
"oxide",
"metallic"
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mp-1232999
|
[
"Li",
"O"
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[
3,
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8
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| 2
|
[
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| 1
|
LiO8
|
electrolyte_relevant
| true
| 1
| 0.1521
| 0.016818
| -0.410251
| false
|
[
"li",
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mp-1239183
|
[
"S",
"Mo"
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[
42,
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| 2
|
[
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| 1
|
MoS3
|
hard_negative
| false
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| 1.496745
| 0.772138
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|
[
"sulfide"
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mp-1244866
|
[
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V2O5
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mp-1244890
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| 1
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ZnS
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mp-1244893
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Al8O3
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SiO2
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| false
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[
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mp-1244955
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mp-1245110
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Al2O
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}
| 1
|
ZrO2
|
general_inorganic
| false
| null | 2.9114
| 0.22268
| -3.590938
| false
|
[
"oxide"
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mp-1247838
|
[
"Al",
"Se"
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[
13,
13,
13,
13,
34,
34,
34,
34,
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34
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| 2
|
[
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{
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| 1
|
Al2Se3
|
general_inorganic
| false
| null | 0.586
| 1.812624
| 0.8038
| false
| null | null |
mp-1247839
|
[
"O",
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{
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| 1
|
Al2O3
|
general_inorganic
| false
| null | 1.3846
| 0.541335
| -2.885216
| false
|
[
"oxide"
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mp-1247846
|
[
"O",
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| 2
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{
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| 1
|
Al2O3
|
general_inorganic
| false
| null | 3.6167
| 0.214468
| -3.212083
| false
|
[
"oxide"
] | null |
mp-1247858
|
[
"Ag",
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[
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] | 12
| 2
|
[
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] |
{
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}
| 1
|
Ag2Te
|
hard_negative
| false
| null | 0.0652
| 2.389719
| 2.294529
| false
| null | null |
mp-1247873
|
[
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| 2
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| 1
|
As16S17
|
general_inorganic
| false
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| 0.018048
| -0.141067
| false
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[
"sulfide"
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mp-1247874
|
[
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[
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[
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| 1
|
Ag2Se
|
hard_negative
| false
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| 2.379683
| 2.246345
| false
| null | null |
mp-1247880
|
[
"O",
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| 1
|
Al2O3
|
hard_negative
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[
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mp-1247882
|
[
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| 1
|
As12S13
|
general_inorganic
| false
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| 0.074956
| false
|
[
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mp-1250755
|
[
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| 1
|
Si3O7
|
general_inorganic
| false
| null | 0.205
| 0.60026
| -2.345288
| false
|
[
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mp-1271978
|
[
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Nb2O5
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Ta2O5
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mp-1376661
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Al2S3
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mp-1380432
|
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| 1
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WO2
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general_inorganic
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0.23782700300216675
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[
0.7913830280303955,
0.3243139982223511,
0.14630700647830963
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[
0.682000994682312,
0.44148701429367065,
0.7392209768295288
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[
0.5498780012130737,
0.9185699820518494,
0.7468730211257935
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[
0.17093800008296967,
0.7182170152664185,
0.8567389845848083
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[
0.4981729984283447,
0.02145499922335148,
0.28249800205230713
]
] |
{
"a": 5.172571182250977,
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"c": 5.733506202697754,
"alpha": 110.49581146240234,
"beta": 107.0078125,
"gamma": 92.41277313232422
}
| 1
|
TiF4
|
general_inorganic
| false
| null | 4.3454
| 0.074893
| -3.611293
| false
|
[
"halide"
] | null |
mp-1383505
|
[
"O",
"Bi"
] |
[
83,
83,
8,
8,
8
] | 5
| 2
|
[
[
0.9875569939613342,
0.027356000617146492,
0.013307999819517136
],
[
0.5656930208206177,
0.9361889958381653,
0.49239400029182434
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[
0.6846950054168701,
0.3795720040798187,
0.15729500353336334
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[
0.9006069898605347,
0.31639400124549866,
0.47162601351737976
],
[
0.46744799613952637,
0.4444890022277832,
0.8393769860267639
]
] |
{
"a": 3.7413740158081055,
"b": 3.9883227348327637,
"c": 7.2884955406188965,
"alpha": 74.09581756591797,
"beta": 75.7281723022461,
"gamma": 63.63233947753906
}
| 1
|
Bi2O3
|
hard_negative
| false
| null | 0
| 0.906789
| -0.734938
| true
|
[
"oxide",
"metallic"
] | null |
mp-1391176
|
[
"O",
"Si"
] |
[
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15
| 2
|
[
[
0.26822999119758606,
0.687404990196228,
0.3433699905872345
],
[
0.720704972743988,
0.37887099385261536,
0.9939069747924805
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[
0.8683760166168213,
0.8478670120239258,
0.4532249867916107
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[
0.14221100509166718,
0.8672429919242859,
0.586912989616394
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[
0.9787709712982178,
0.3486579954624176,
0.17041699588298798
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[
0.6775789856910706,
0.019972000271081924,
0.3870429992675781
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[
0.7709619998931885,
0.6953610181808472,
0.9821889996528625
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0.9913049936294556,
0.7344040274620056,
0.35917600989341736
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0.0015800000401213765,
0.3905569911003113,
0.7148029804229736
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[
0.22630099952220917,
0.6153740286827087,
0.8282399773597717
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[
0.4453119933605194,
0.028264999389648438,
0.8486049771308899
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[
0.14342699944972992,
0.494161993265152,
0.10333400219678879
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[
0.2369309961795807,
0.20573000609874725,
0.606224000453949
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[
0.43038201332092285,
0.5161979794502258,
0.40736299753189087
],
[
0.6145910024642944,
0.2632629871368408,
0.09852299839258194
]
] |
{
"a": 4.995797157287598,
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"c": 10.838183403015137,
"alpha": 93.95906066894531,
"beta": 100.80835723876953,
"gamma": 119.35025024414062
}
| 1
|
SiO4
|
general_inorganic
| false
| null | 0.1484
| 1.443291
| -0.520408
| false
|
[
"oxide",
"silicate"
] | null |
mp-1395134
|
[
"F",
"Mo"
] |
[
42,
42,
9,
9,
9,
9,
9,
9,
9,
9
] | 10
| 2
|
[
[
0.9819579720497131,
0.4636330008506775,
0.02675900049507618
],
[
0.5397899746894836,
0.9628769755363464,
0.025510000064969063
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[
0.6555359959602356,
0.6066370010375977,
0.8130080103874207
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[
0.9006149768829346,
0.8446580171585083,
0.25071001052856445
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[
0.29256701469421387,
0.2542789876461029,
0.16986900568008423
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[
0.3584139943122864,
0.7553399801254272,
0.17078499495983124
],
[
0.08053699880838394,
0.33439400792121887,
0.7459679841995239
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[
0.18949000537395477,
0.833782970905304,
0.7442589998245239
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[
0.6758580207824707,
0.10764399915933609,
0.813821017742157
],
[
0.8224149942398071,
0.3441169857978821,
0.25184300541877747
]
] |
{
"a": 5.069271087646484,
"b": 5.333120346069336,
"c": 6.378172397613525,
"alpha": 113.5865478515625,
"beta": 110.85047912597656,
"gamma": 90.01892852783203
}
| 1
|
MoF4
|
general_inorganic
| false
| null | 3.1313
| 0.04775
| -2.550013
| false
|
[
"halide"
] | null |
mp-1398433
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.10374599695205688,
0.47554799914360046,
0.4735249876976013
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[
0.9555140137672424,
0.4424949884414673,
0.7583400011062622
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[
0.6899790167808533,
0.6418700218200684,
0.2472269982099533
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[
0.44344401359558105,
0.8759899735450745,
0.6271070241928101
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[
0.6095219850540161,
0.26359400153160095,
0.359266996383667
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[
0.9726139903068542,
0.5692539811134338,
0.565792977809906
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[
0.8898389935493469,
0.9759560227394104,
0.9970399737358093
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[
0.6938210129737854,
0.6381530165672302,
0.7619439959526062
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[
0.854278028011322,
0.5009959936141968,
0.4023419916629791
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[
0.37917500734329224,
0.7885760068893433,
0.255948007106781
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[
0.2612540125846863,
0.5845460295677185,
0.7073559761047363
],
[
0.2237669974565506,
0.0440250001847744,
0.6663609743118286
]
] |
{
"a": 4.933880805969238,
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"alpha": 60.128753662109375,
"beta": 70.91899108886719,
"gamma": 76.58346557617188
}
| 1
|
SiO2
|
hard_negative
| false
| null | 0
| 4.667275
| 1.394444
| true
|
[
"oxide",
"silicate",
"metallic"
] | null |
mp-1402840
|
[
"F",
"W"
] |
[
74,
74,
9,
9,
9,
9,
9,
9,
9,
9
] | 10
| 2
|
[
[
0.9984019994735718,
0.49590399861335754,
0.9989640116691589
],
[
0.5020459890365601,
0.9985129833221436,
0.0028550000861287117
],
[
0.15530699491500854,
0.1646209955215454,
0.861070990562439
],
[
0.3315429985523224,
0.5063449740409851,
0.26860201358795166
],
[
0.8442860245704651,
0.8287460207939148,
0.1415890008211136
],
[
0.7798839807510376,
0.3343999981880188,
0.1462319940328598
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[
0.6770219802856445,
0.5026199817657471,
0.7261580228805542
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[
0.5952460169792175,
0.008973999880254269,
0.7367179989814758
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[
0.2280000001192093,
0.6621699929237366,
0.8612269759178162
],
[
0.4036169946193695,
0.002877000020816922,
0.2691139876842499
]
] |
{
"a": 5.201433181762695,
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"c": 6.334197044372559,
"alpha": 106.39978790283203,
"beta": 111.32367706298828,
"gamma": 90.43289184570312
}
| 1
|
WF4
|
general_inorganic
| false
| null | 1.165
| 0
| -2.62593
| false
|
[
"halide"
] | null |
mp-1423059
|
[
"N",
"Sb"
] |
[
51,
51,
7,
7
] | 4
| 2
|
[
[
0.6383680105209351,
0.795769989490509,
0.9556059837341309
],
[
0.1182439997792244,
0.27928099036216736,
0.5417029857635498
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[
0.6211249828338623,
0.9704409837722778,
0.625199019908905
],
[
0.1329669952392578,
0.4809260070323944,
0.8721920251846313
]
] |
{
"a": 3.322499990463257,
"b": 3.9101340770721436,
"c": 5.991565227508545,
"alpha": 91.30606079101562,
"beta": 91.55299377441406,
"gamma": 90.21702575683594
}
| 1
|
SbN
|
general_inorganic
| false
| null | 1.111
| 0.22293
| 0.22293
| false
| null | null |
mp-1443513
|
[
"F",
"Sb"
] |
[
51,
51,
9,
9,
9,
9,
9,
9,
9,
9
] | 10
| 2
|
[
[
0.49285000562667847,
0.0031079999171197414,
0.9984710216522217
],
[
0.9810529947280884,
0.510325014591217,
0.9937340021133423
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[
0.3327609896659851,
0.25592899322509766,
0.23022200167179108
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[
0.24662500619888306,
0.198743999004364,
0.7981939911842346
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[
0.5723839998245239,
0.6054049730300903,
0.7898420095443726
],
[
0.11307399719953537,
0.7427819967269897,
0.7782149910926819
],
[
0.8749120235443115,
0.9446250200271606,
0.21110199391841888
],
[
0.41338101029396057,
0.7894570231437683,
0.1958319991827011
],
[
0.7733529806137085,
0.4006359875202179,
0.2066439986228943
],
[
0.6922469735145569,
0.05181000009179115,
0.7852129936218262
]
] |
{
"a": 5.112154006958008,
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"c": 6.1943230628967285,
"alpha": 113.04501342773438,
"beta": 110.8498764038086,
"gamma": 90.56178283691406
}
| 1
|
SbF4
|
general_inorganic
| false
| null | 2.5203
| 0.183023
| -2.475414
| false
|
[
"halide"
] | null |
mp-1445089
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0.47727200388908386,
0.9895579814910889,
0.9752900004386902
],
[
0.9678199887275696,
0.48131000995635986,
0.9850429892539978
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[
0.9786750078201294,
0.48677900433540344,
0.47495099902153015
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[
0.46175599098205566,
0.996632993221283,
0.4853079915046692
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[
0.28804200887680054,
0.2868430018424988,
0.5391889810562134
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[
0.7887250185012817,
0.22690999507904053,
0.47339901328086853
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[
0.2325650006532669,
0.7815639972686768,
0.9745380282402039
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[
0.7353129982948303,
0.7301880121231079,
0.03787200152873993
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[
0.7361509799957275,
0.7314440011978149,
0.482248991727829
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[
0.22850899398326874,
0.782709002494812,
0.5324209928512573
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[
0.7863749861717224,
0.2224690020084381,
0.03367599844932556
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[
0.2901099920272827,
0.28201401233673096,
0.9814379811286926
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[
0.9487770199775696,
0.4933289885520935,
0.7583280205726624
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[
0.447721004486084,
0.009030000306665897,
0.2583880126476288
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[
0.06655199825763702,
0.5068399906158447,
0.2539289891719818
],
[
0.5656409859657288,
0.992376983165741,
0.7539770007133484
]
] |
{
"a": 5.400018215179443,
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"c": 7.796657562255859,
"alpha": 89.52433013916016,
"beta": 89.10702514648438,
"gamma": 87.86537170410156
}
| 1
|
MoO3
|
general_inorganic
| false
| null | 1.8186
| 0.01004
| -1.914602
| false
|
[
"oxide"
] | null |
mp-1975044
|
[
"Sb",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
51,
51,
51,
51,
51,
51
] | 14
| 2
|
[
[
0.8543075323104858,
0.3498725891113281,
0.35725709795951843
],
[
0.005203249864280224,
0.0007797100115567446,
0.6447053551673889
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[
0.49884986877441406,
0.1426265835762024,
0.49409085512161255
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[
0.6457201242446899,
0.49990925192832947,
0.9987446665763855
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[
0.4969688355922699,
0.6431035399436951,
0.5006784796714783
],
[
0.14169012010097504,
0.49761709570884705,
0.9992777109146118
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[
0.35406097769737244,
0.8615120649337769,
0.857018768787384
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[
0.004602469969540834,
0.004272200167179108,
0.1486944854259491
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[
0.8755219578742981,
0.6282501220703125,
0.7527346611022949
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[
0.25326812267303467,
0.37669113278388977,
0.6289548277854919
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[
0.7475255131721497,
0.12447963654994965,
0.8714671730995178
],
[
0.3778911828994751,
0.2584463059902191,
0.1277785301208496
],
[
0.1223459467291832,
0.7434536218643188,
0.3715907037258148
],
[
0.6220411062240601,
0.8689832091331482,
0.2470046877861023
]
] |
{
"a": 7.999275207519531,
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"c": 8.100475311279297,
"alpha": 109.36853790283203,
"beta": 109.52980041503906,
"gamma": 109.16838073730469
}
| 1
|
Gd4Sb3
|
hard_negative
| false
| null | 0
| 0.06091
| -1.160777
| true
|
[
"metallic"
] | null |
mp-2214725
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 17
| 2
|
[
[
0.9577310085296631,
0.06445799767971039,
0.2600879967212677
],
[
0.5224789977073669,
0.0359949991106987,
0.9687380194664001
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[
0.9568870067596436,
0.48082301020622253,
0.5286800265312195
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[
0.5664740204811096,
0.431645005941391,
0.23847900331020355
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[
0.3957329988479614,
0.5995740294456482,
0.7492629885673523
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[
0.7226279973983765,
0.9128419756889343,
0.8479440212249756
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[
0.0820389986038208,
0.2801080048084259,
0.6543790102005005
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[
0.7096999883651733,
0.19881799817085266,
0.3835209906101227
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[
0.804531991481781,
0.2801100015640259,
0.11659900099039078
],
[
0.4678559899330139,
0.29621198773384094,
0.8719180226325989
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[
0.702476978302002,
0.5391979813575745,
0.6252850294113159
],
[
0.2374739944934845,
0.37728598713874817,
0.3621239960193634
],
[
0.6047149896621704,
0.7516459822654724,
0.14476199448108673
],
[
0.21056899428367615,
0.6937940120697021,
0.8942909836769104
],
[
0.3058609962463379,
0.7899109721183777,
0.6046019792556763
],
[
0.9227359890937805,
0.7531039714813232,
0.3616980016231537
],
[
0.25152701139450073,
0.09305699914693832,
0.13763000071048737
]
] |
{
"a": 4.969661712646484,
"b": 4.97313928604126,
"c": 9.036046981811523,
"alpha": 92.0230484008789,
"beta": 92.91946411132812,
"gamma": 112.47435760498047
}
| 1
|
V5O12
|
general_inorganic
| false
| null | 1.2909
| 0.095351
| -2.234867
| false
|
[
"oxide"
] | null |
mp-2215229
|
[
"O",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19
| 2
|
[
[
0.17615100741386414,
0.15109899640083313,
0.7524459958076477
],
[
0.927594006061554,
0.5941849946975708,
0.028349999338388443
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[
0.4982590079307556,
0.49161699414253235,
0.247981995344162
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[
0.9775760173797607,
0.5399050116539001,
0.4827199876308441
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[
0.8387489914894104,
0.8284969925880432,
0.7459920048713684
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[
0.17841500043869019,
0.1396239995956421,
0.2535499930381775
],
[
0.5034059882164001,
0.49402499198913574,
0.7496790289878845
],
[
0.8993819952011108,
0.2261359989643097,
0.13447999954223633
],
[
0.38776999711990356,
0.21478000283241272,
0.3676550090312958
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[
0.20197199285030365,
0.516385018825531,
0.6376460194587708
],
[
0.7876530289649963,
0.5120639801025391,
0.8566939830780029
],
[
0.5445569753646851,
0.8240090012550354,
0.13892999291419983
],
[
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Ho6Se11
|
general_inorganic
| false
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mp-32854
|
[
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H11O8
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mp-32868
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Ag2S
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mp-32873
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Hf23Se25
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hard_negative
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mp-32983
|
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| 1
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Nb3S5
|
hard_negative
| false
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| true
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[
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mp-33024
|
[
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| 1
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H2S
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general_inorganic
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[
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mp-38238
|
[
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[
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Ag2O
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hard_negative
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[
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mp-530018
|
[
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| 2
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] |
{
"a": 10.451104164123535,
"b": 10.46631145477295,
"c": 14.57967472076416,
"alpha": 100.59678649902344,
"beta": 90.07966613769531,
"gamma": 106.27705383300781
}
| 1
|
Ta27S50
|
hard_negative
| false
| null | 0
| 0
| -1.394484
| true
|
[
"sulfide",
"metallic"
] | null |
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