mp_id
stringlengths 4
38
| elements
listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
int32 1
200
| num_elements
int32 1
10
| fractional_coords
listlengths 1
200
| lattice
dict | spacegroup_number
int32 0
230
| reduced_formula
stringlengths 1
24
| tier
stringclasses 3
values | is_li_containing
bool 2
classes | num_li_atoms
int32 0
104
⌀ | band_gap
float32 0
17.9
⌀ | energy_above_hull
float32 0
9.71
⌀ | formation_energy_per_atom
float32 -5.15
8.99
⌀ | is_metal
bool 2
classes | source_tags
listlengths 1
5
⌀ | source
stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1077372
|
[
"Cu",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
29,
29,
29,
29
] | 12
| 2
|
[
[
0.9256750345230103,
0,
0.15906240046024323
],
[
0.07432495057582855,
0,
0.840937614440918
],
[
0.8405196666717529,
0.5,
0.43945181369781494
],
[
0.15948033332824707,
0.5,
0.5605481863021851
],
[
0.42567506432533264,
0.5,
0.15906240046024323
],
[
0.5743249654769897,
0.5,
0.840937614440918
],
[
0.34051966667175293,
0,
0.43945181369781494
],
[
0.6594803333282471,
0,
0.5605481863021851
],
[
0.6341570019721985,
0,
0.1509355753660202
],
[
0.3658430278301239,
0,
0.8490644097328186
],
[
0.1341569870710373,
0.5,
0.1509355753660202
],
[
0.8658429980278015,
0.5,
0.8490644097328186
]
] |
{
"a": 10.622865676879883,
"b": 3.2620058059692383,
"c": 8.149835586547852,
"alpha": 90,
"beta": 124.16624450683594,
"gamma": 90
}
| 12
|
Zr2Cu
|
hard_negative
| false
| null | 0
| 0.044238
| -0.089884
| true
|
[
"metallic"
] | null |
mp-1077791
|
[
"Sc",
"Zr"
] |
[
40,
40,
40,
40,
21,
21,
21,
21,
21,
21,
21,
21
] | 12
| 2
|
[
[
0.5216928720474243,
0,
0.8084091544151306
],
[
0.9783071279525757,
0.5,
0.19159084558486938
],
[
0.021692879498004913,
0.5,
0.8084091544151306
],
[
0.4783071279525757,
0,
0.19159084558486938
],
[
0.6924394369125366,
0.5,
0.13800716400146484
],
[
0.8075605630874634,
0,
0.8619928359985352
],
[
0.6336913108825684,
0.5,
0.529712975025177
],
[
0.8663086891174316,
0,
0.4702870547771454
],
[
0.19243942201137543,
0,
0.13800716400146484
],
[
0.30756059288978577,
0.5,
0.8619928359985352
],
[
0.13369129598140717,
0,
0.529712975025177
],
[
0.36630871891975403,
0.5,
0.4702870547771454
]
] |
{
"a": 11.918363571166992,
"b": 3.2901759147644043,
"c": 7.650579929351807,
"alpha": 90,
"beta": 103.4170150756836,
"gamma": 90
}
| 12
|
ZrSc2
|
hard_negative
| false
| null | 0
| 0.003456
| -0.003399
| true
|
[
"metallic"
] | null |
mp-1077889
|
[
"C",
"Ir"
] |
[
77,
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.13529199361801147,
0,
0.2917270064353943
],
[
0.8647080063819885,
0,
0.7082729935646057
],
[
0.6352919936180115,
0.5,
0.2917270064353943
],
[
0.3647080063819885,
0.5,
0.7082729935646057
],
[
0.8166379928588867,
0,
0.21159499883651733
],
[
0.18336200714111328,
0,
0.7884050011634827
],
[
0.0964139997959137,
0.5,
0.4837130010128021
],
[
0.9035859704017639,
0.5,
0.5162870287895203
],
[
0.3166379928588867,
0.5,
0.21159499883651733
],
[
0.6833620071411133,
0.5,
0.7884050011634827
],
[
0.5964140295982361,
0,
0.4837130010128021
],
[
0.4035860002040863,
0,
0.5162870287895203
]
] |
{
"a": 6.762164115905762,
"b": 2.7655301094055176,
"c": 7.836791515350342,
"alpha": 90,
"beta": 107.06539154052734,
"gamma": 90
}
| 12
|
IrC2
|
hard_negative
| false
| null | 0
| 1.293225
| 1.293225
| true
|
[
"metallic"
] | null |
mp-1077948
|
[
"Te",
"Pt"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
78,
78,
78,
78,
78,
78
] | 14
| 2
|
[
[
0.8424810171127319,
0,
0.03685000166296959
],
[
0.6575189828872681,
0.5,
0.9631500244140625
],
[
0.6087610125541687,
0,
0.6721310019493103
],
[
0.8912389874458313,
0.5,
0.3278689980506897
],
[
0.34248098731040955,
0.5,
0.03685000166296959
],
[
0.15751899778842926,
0,
0.9631500244140625
],
[
0.10876099765300751,
0.5,
0.6721310019493103
],
[
0.3912389874458313,
0,
0.3278689980506897
],
[
0,
0,
0
],
[
0.9597780108451843,
0,
0.3388960063457489
],
[
0.5402219891548157,
0.5,
0.6611040234565735
],
[
0.5,
0.5,
0
],
[
0.4597780108451843,
0.5,
0.3388960063457489
],
[
0.04022200033068657,
0,
0.6611040234565735
]
] |
{
"a": 15.990265846252441,
"b": 4.679413795471191,
"c": 7.425857067108154,
"alpha": 90,
"beta": 97.04491424560547,
"gamma": 90
}
| 12
|
Te4Pt3
|
hard_negative
| false
| null | 0
| 0.621392
| 0.188367
| true
|
[
"metallic"
] | null |
mp-1077978
|
[
"Ti",
"Se"
] |
[
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 2
|
[
[
0,
0,
0
],
[
0.752486526966095,
0.5,
0.29647722840309143
],
[
0.747513473033905,
0,
0.7035227417945862
],
[
0.5,
0.5,
0
],
[
0.25248655676841736,
0,
0.29647722840309143
],
[
0.24751345813274384,
0.5,
0.7035227417945862
],
[
0.8649531006813049,
0.5,
0.02905775047838688
],
[
0.6350468993186951,
0,
0.9709422588348389
],
[
0.6123545169830322,
0.5,
0.4520122706890106
],
[
0.8876454830169678,
0,
0.547987699508667
],
[
0.3649531304836273,
0,
0.02905775047838688
],
[
0.13504688441753387,
0.5,
0.9709422588348389
],
[
0.11235451698303223,
0,
0.4520122706890106
],
[
0.3876454830169678,
0.5,
0.547987699508667
]
] |
{
"a": 13.627678871154785,
"b": 3.604609251022339,
"c": 6.477242469787598,
"alpha": 90,
"beta": 117.64979553222656,
"gamma": 90
}
| 12
|
Ti3Se4
|
hard_negative
| false
| null | 0
| 0.012063
| -1.47137
| true
|
[
"metallic"
] | null |
mp-1078012
|
[
"Cr",
"Te"
] |
[
24,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | 14
| 2
|
[
[
0,
0,
0
],
[
0.2593325078487396,
0,
0.27714958786964417
],
[
0.24066750705242157,
0.5,
0.7228504419326782
],
[
0.5,
0.5,
0
],
[
0.7593324780464172,
0.5,
0.27714958786964417
],
[
0.7406675219535828,
0,
0.7228504419326782
],
[
0.3666687309741974,
0,
0.02663479931652546
],
[
0.1333312690258026,
0.5,
0.9733651876449585
],
[
0.12261247634887695,
0,
0.45215824246406555
],
[
0.37738752365112305,
0.5,
0.5478417277336121
],
[
0.866668701171875,
0.5,
0.02663479931652546
],
[
0.633331298828125,
0,
0.9733651876449585
],
[
0.622612476348877,
0.5,
0.45215824246406555
],
[
0.877387523651123,
0,
0.5478417277336121
]
] |
{
"a": 14.25179386138916,
"b": 4.002589702606201,
"c": 6.983986854553223,
"alpha": 90,
"beta": 118.06587982177734,
"gamma": 90
}
| 12
|
Cr3Te4
|
hard_negative
| false
| null | 0
| 0.014828
| -0.428507
| true
|
[
"metallic"
] | null |
mp-1078239
|
[
"Br",
"W"
] |
[
74,
74,
74,
74,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20
| 2
|
[
[
0,
0.2930608093738556,
0
],
[
0,
0.706939160823822,
0
],
[
0.5,
0.793060839176178,
0
],
[
0.5,
0.20693917572498322,
0
],
[
0.5235170125961304,
0.7576048970222473,
0.3008371889591217
],
[
0.47648298740386963,
0.7576048970222473,
0.6991628408432007
],
[
0.47648298740386963,
0.24239510297775269,
0.6991628408432007
],
[
0.5235170125961304,
0.24239510297775269,
0.3008371889591217
],
[
0.21296049654483795,
0.5,
0.1797989159822464
],
[
0.7870395183563232,
0.5,
0.8202010989189148
],
[
0.8195807337760925,
0,
0.8474774360656738
],
[
0.18041923642158508,
0,
0.15252256393432617
],
[
0.023516999557614326,
0.2576048970222473,
0.3008371889591217
],
[
0.9764829874038696,
0.2576048970222473,
0.6991628408432007
],
[
0.9764829874038696,
0.7423951029777527,
0.6991628408432007
],
[
0.023516999557614326,
0.7423951029777527,
0.3008371889591217
],
[
0.7129604816436768,
0,
0.1797989159822464
],
[
0.28703951835632324,
0,
0.8202010989189148
],
[
0.3195807635784149,
0.5,
0.8474774360656738
],
[
0.6804192662239075,
0.5,
0.15252256393432617
]
] |
{
"a": 12.638334274291992,
"b": 6.926634788513184,
"c": 8.741661071777344,
"alpha": 90,
"beta": 130.6730499267578,
"gamma": 90
}
| 12
|
WBr4
|
general_inorganic
| false
| null | 0.1963
| 0.010493
| -0.898332
| false
|
[
"halide"
] | null |
mp-1078331
|
[
"Sb",
"Te"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20
| 2
|
[
[
0.9791218638420105,
0,
0.2100866287946701
],
[
0.5208781361579895,
0.5,
0.7899133563041687
],
[
0.7366893887519836,
0.5,
0.17886808514595032
],
[
0.7633106112480164,
0,
0.8211319446563721
],
[
0.4791218936443329,
0.5,
0.2100866287946701
],
[
0.020878110080957413,
0,
0.7899133563041687
],
[
0.23668937385082245,
0,
0.17886808514595032
],
[
0.26331064105033875,
0.5,
0.8211319446563721
],
[
0.8308436274528503,
0,
0.3448699116706848
],
[
0.6691563725471497,
0.5,
0.6551300883293152
],
[
0.9312979578971863,
0.5,
0.6479697823524475
],
[
0.5687020421028137,
0,
0.3520301878452301
],
[
0.6389760375022888,
0,
0.9983311891555786
],
[
0.8610239624977112,
0.5,
0.0016688399482518435
],
[
0.33084362745285034,
0.5,
0.3448699116706848
],
[
0.16915635764598846,
0,
0.6551300883293152
],
[
0.4312979280948639,
0,
0.6479697823524475
],
[
0.06870205700397491,
0.5,
0.3520301878452301
],
[
0.13897603750228882,
0.5,
0.9983311891555786
],
[
0.3610239624977112,
0,
0.0016688399482518435
]
] |
{
"a": 15.782227516174316,
"b": 4.259140491485596,
"c": 10.512140274047852,
"alpha": 90,
"beta": 95.45792388916016,
"gamma": 90
}
| 12
|
Sb2Te3
|
hard_negative
| false
| null | 0
| 0.04034
| -0.34286
| true
|
[
"metallic"
] | null |
mp-1078708
|
[
"Cl",
"Tc"
] |
[
43,
43,
43,
43,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.5,
0.6416969895362854,
0
],
[
0.5,
0.3583030104637146,
0
],
[
0,
0.1416970044374466,
0
],
[
0,
0.8583030104637146,
0
],
[
0.24083800613880157,
0,
0.2527390122413635
],
[
0.7591620087623596,
0,
0.7472609877586365
],
[
0.7344204783439636,
0.17032749950885773,
0.20244100689888
],
[
0.7344204783439636,
0.8296725153923035,
0.20244100689888
],
[
0.265579491853714,
0.8296725153923035,
0.7975590229034424
],
[
0.265579491853714,
0.17032749950885773,
0.7975590229034424
],
[
0.7408379912376404,
0.5,
0.2527390122413635
],
[
0.2591620087623596,
0.5,
0.7472609877586365
],
[
0.23442049324512482,
0.6703274846076965,
0.20244100689888
],
[
0.23442049324512482,
0.3296724855899811,
0.20244100689888
],
[
0.7655795216560364,
0.3296724855899811,
0.7975590229034424
],
[
0.7655795216560364,
0.6703274846076965,
0.7975590229034424
]
] |
{
"a": 6.171202182769775,
"b": 9.680170059204102,
"c": 6.678625583648682,
"alpha": 90,
"beta": 107.53022766113281,
"gamma": 90
}
| 12
|
TcCl3
|
hard_negative
| false
| null | 0
| 0.070925
| -0.77552
| true
|
[
"halide",
"metallic"
] | null |
mp-1078796
|
[
"As",
"Eu"
] |
[
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
[
0.6650862693786621,
0.5,
0.3314642608165741
],
[
0.3349137306213379,
0.5,
0.6685357689857483
],
[
0.16508625447750092,
0,
0.3314642608165741
],
[
0.8349137306213379,
0,
0.6685357689857483
],
[
0.9920215010643005,
0.5,
0.7796354293823242
],
[
0.00797848030924797,
0.5,
0.22036460041999817
],
[
0.13796153664588928,
0.772304117679596,
0.8012316823005676
],
[
0.13796153664588928,
0.22769589722156525,
0.8012316823005676
],
[
0.8620384335517883,
0.22769589722156525,
0.19876830279827118
],
[
0.8620384335517883,
0.772304117679596,
0.19876830279827118
],
[
0.4920215308666229,
0,
0.7796354293823242
],
[
0.5079784989356995,
0,
0.22036460041999817
],
[
0.6379615664482117,
0.27230411767959595,
0.8012316823005676
],
[
0.6379615664482117,
0.727695882320404,
0.8012316823005676
],
[
0.3620384633541107,
0.727695882320404,
0.19876830279827118
],
[
0.3620384633541107,
0.27230411767959595,
0.19876830279827118
]
] |
{
"a": 9.393094062805176,
"b": 7.639887809753418,
"c": 5.762702941894531,
"alpha": 90,
"beta": 112.10875701904297,
"gamma": 90
}
| 12
|
EuAs3
|
hard_negative
| false
| null | 0
| 0
| -0.61942
| true
|
[
"metallic"
] | null |
mp-1079143
|
[
"Co",
"Ge"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0
],
[
0,
0.6910610198974609,
0.5
],
[
0,
0.30893900990486145,
0.5
],
[
0.7666500210762024,
0.5,
0.5201159715652466
],
[
0.2333499938249588,
0.5,
0.47988399863243103
],
[
0.5,
0.19106100499629974,
0.5
],
[
0.5,
0.8089389801025391,
0.5
],
[
0.26664999127388,
0,
0.5201159715652466
],
[
0.7333499789237976,
0,
0.47988399863243103
]
] |
{
"a": 8.974587440490723,
"b": 7.3686299324035645,
"c": 4.411859512329102,
"alpha": 90,
"beta": 117.79212951660156,
"gamma": 90
}
| 12
|
CoGe
|
hard_negative
| false
| null | 0
| 0.665773
| 0.593298
| true
|
[
"metallic"
] | null |
mp-1079159
|
[
"O",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.3359929919242859,
0.5,
0.15549799799919128
],
[
0.16400699317455292,
0,
0.8445019721984863
],
[
0.1596820056438446,
0.5,
0.3571920096874237
],
[
0.3403179943561554,
0,
0.6428080201148987
],
[
0.8359929919242859,
0,
0.15549799799919128
],
[
0.6640070080757141,
0.5,
0.8445019721984863
],
[
0.6596819758415222,
0,
0.3571920096874237
],
[
0.8403180241584778,
0.5,
0.6428080201148987
],
[
0.3617149889469147,
0.5,
0.4445900022983551
],
[
0.13828499615192413,
0,
0.5554100275039673
],
[
0.31324800848960876,
0.5,
0.8464949727058411
],
[
0.18675200641155243,
0,
0.15350499749183655
],
[
0.02654699981212616,
0.5,
0.7921779751777649
],
[
0.47345298528671265,
0,
0.20782199501991272
],
[
0.8617150187492371,
0,
0.4445900022983551
],
[
0.6382849812507629,
0.5,
0.5554100275039673
],
[
0.8132479786872864,
0,
0.8464949727058411
],
[
0.6867520213127136,
0.5,
0.15350499749183655
],
[
0.5265470147132874,
0,
0.7921779751777649
],
[
0.9734529852867126,
0.5,
0.20782199501991272
]
] |
{
"a": 11.92147445678711,
"b": 2.837886095046997,
"c": 7.595661163330078,
"alpha": 90,
"beta": 113.83287048339844,
"gamma": 90
}
| 12
|
Ta2O3
|
hard_negative
| false
| null | 0
| 0.216162
| -2.594951
| true
|
[
"oxide",
"metallic"
] | null |
mp-1079480
|
[
"Ni",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28
] | 20
| 2
|
[
[
0.6311662793159485,
0.5,
0.9987504482269287
],
[
0.8688337206840515,
0,
0.0012495799455791712
],
[
0.9026420712471008,
0.5,
0.32507818937301636
],
[
0.5973579287528992,
0,
0.6749218106269836
],
[
0.6447890996932983,
0.5,
0.36452585458755493
],
[
0.8552109003067017,
0,
0.6354741454124451
],
[
0.1311662644147873,
0,
0.9987504482269287
],
[
0.3688337206840515,
0.5,
0.0012495799455791712
],
[
0.40264204144477844,
0,
0.32507818937301636
],
[
0.09735795110464096,
0.5,
0.6749218106269836
],
[
0.14478911459445953,
0,
0.36452585458755493
],
[
0.3552108705043793,
0.5,
0.6354741454124451
],
[
0.5349071621894836,
0,
0.14307358860969543
],
[
0.9650928378105164,
0.5,
0.8569263815879822
],
[
0.7429406046867371,
0,
0.2238282412290573
],
[
0.7570593953132629,
0.5,
0.7761717438697815
],
[
0.034907180815935135,
0.5,
0.14307358860969543
],
[
0.46509280800819397,
0,
0.8569263815879822
],
[
0.24294060468673706,
0.5,
0.2238282412290573
],
[
0.25705939531326294,
0,
0.7761717438697815
]
] |
{
"a": 13.233755111694336,
"b": 3.660771131515503,
"c": 9.57457160949707,
"alpha": 90,
"beta": 105.09724426269531,
"gamma": 90
}
| 12
|
Tb3Ni2
|
hard_negative
| false
| null | 0
| 0.011406
| -0.343988
| true
|
[
"metallic"
] | null |
mp-1079534
|
[
"P",
"Eu"
] |
[
63,
63,
63,
63,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 16
| 2
|
[
[
0.6629924178123474,
0.5,
0.8527559041976929
],
[
0.3370075523853302,
0.5,
0.14724411070346832
],
[
0.1629924476146698,
0,
0.8527559041976929
],
[
0.8370075821876526,
0,
0.14724411070346832
],
[
0.14012178778648376,
0.7580349445343018,
0.316121369600296
],
[
0.14012178778648376,
0.24196507036685944,
0.316121369600296
],
[
0.8598781824111938,
0.24196507036685944,
0.6838786005973816
],
[
0.8598781824111938,
0.7580349445343018,
0.6838786005973816
],
[
0.007173375226557255,
0.5,
0.30160337686538696
],
[
0.9928266406059265,
0.5,
0.698396623134613
],
[
0.6401218175888062,
0.25803491473197937,
0.316121369600296
],
[
0.6401218175888062,
0.7419650554656982,
0.316121369600296
],
[
0.35987821221351624,
0.7419650554656982,
0.6838786005973816
],
[
0.35987821221351624,
0.25803491473197937,
0.6838786005973816
],
[
0.5071733593940735,
0,
0.30160337686538696
],
[
0.4928266108036041,
0,
0.698396623134613
]
] |
{
"a": 8.95618724822998,
"b": 7.240585803985596,
"c": 5.575366973876953,
"alpha": 90,
"beta": 112.86103820800781,
"gamma": 90
}
| 12
|
EuP3
|
hard_negative
| false
| null | 0
| 0
| -0.793043
| true
|
[
"metallic"
] | null |
mp-1079776
|
[
"Co",
"Hf"
] |
[
72,
72,
72,
72,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 18
| 2
|
[
[
0.10034999996423721,
0,
0.7681419849395752
],
[
0.899649977684021,
0,
0.2318580001592636
],
[
0.600350022315979,
0.5,
0.7681419849395752
],
[
0.3996500074863434,
0.5,
0.2318580001592636
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.3768734931945801,
0.8319734930992126,
0.15493600070476532
],
[
0.8768734931945801,
0.6680265069007874,
0.15493600070476532
],
[
0.12312649935483932,
0.6680265069007874,
0.8450639843940735
],
[
0.6231265068054199,
0.8319734930992126,
0.8450639843940735
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.8768734931945801,
0.33197349309921265,
0.15493600070476532
],
[
0.3768734931945801,
0.16802650690078735,
0.15493600070476532
],
[
0.6231265068054199,
0.16802650690078735,
0.8450639843940735
],
[
0.12312649935483932,
0.33197349309921265,
0.8450639843940735
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.6688313484191895,
"b": 8.234809875488281,
"c": 6.263325214385986,
"alpha": 90,
"beta": 106.03857421875,
"gamma": 90
}
| 12
|
Hf2Co7
|
hard_negative
| false
| null | 0
| 0.008022
| -0.222675
| true
|
[
"metallic"
] | null |
mp-1080203
|
[
"N",
"Cu"
] |
[
29,
29,
29,
29,
7,
7,
7,
7
] | 8
| 2
|
[
[
0.8834760189056396,
0.5,
0.6607909798622131
],
[
0.6165239810943604,
0,
0.3392089903354645
],
[
0.38347598910331726,
0,
0.6607909798622131
],
[
0.11652400344610214,
0.5,
0.3392089903354645
],
[
0.9736679792404175,
0,
0.9003430008888245
],
[
0.5263320207595825,
0.5,
0.09965699911117554
],
[
0.47366800904273987,
0.5,
0.9003430008888245
],
[
0.026332000270485878,
0,
0.09965699911117554
]
] |
{
"a": 5.252729892730713,
"b": 2.831629991531372,
"c": 6.106538772583008,
"alpha": 90,
"beta": 103.75599670410156,
"gamma": 90
}
| 12
|
CuN
|
hard_negative
| false
| null | 0
| 0.205545
| 0.205545
| true
|
[
"metallic"
] | null |
mp-1080321
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24
| 2
|
[
[
0.20502300560474396,
0,
0.3044329881668091
],
[
0.29497700929641724,
0.5,
0.6955670118331909
],
[
0.1057090014219284,
0,
0.6962019801139832
],
[
0.3942910134792328,
0.5,
0.30379799008369446
],
[
0.7050229907035828,
0.5,
0.3044329881668091
],
[
0.7949770092964172,
0,
0.6955670118331909
],
[
0.6057090163230896,
0.5,
0.6962019801139832
],
[
0.8942909836769104,
0,
0.30379799008369446
],
[
0.13139699399471283,
0,
0.005266000051051378
],
[
0.368602991104126,
0.5,
0.994733989238739
],
[
0.26232200860977173,
0,
0.6467379927635193
],
[
0.23767800629138947,
0.5,
0.3532620072364807
],
[
0.059539999812841415,
0,
0.37061500549316406
],
[
0.4404599964618683,
0.5,
0.6293849945068359
],
[
0.36119401454925537,
0,
0.2902350127696991
],
[
0.13880600035190582,
0.5,
0.7097650170326233
],
[
0.631397008895874,
0.5,
0.005266000051051378
],
[
0.868602991104126,
0,
0.994733989238739
],
[
0.7623220086097717,
0.5,
0.6467379927635193
],
[
0.7376779913902283,
0,
0.3532620072364807
],
[
0.5595399737358093,
0.5,
0.37061500549316406
],
[
0.9404600262641907,
0,
0.6293849945068359
],
[
0.8611940145492554,
0.5,
0.2902350127696991
],
[
0.6388059854507446,
0,
0.7097650170326233
]
] |
{
"a": 17.94841766357422,
"b": 5.656375885009766,
"c": 9.25650691986084,
"alpha": 90,
"beta": 107.13418579101562,
"gamma": 90
}
| 12
|
CeSe2
|
general_inorganic
| false
| null | 0.6561
| 0.163209
| -1.775919
| false
| null | null |
mp-1080367
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 72
| 2
|
[
[
0.6478132605552673,
0.7562652826309204,
0.10703235864639282
],
[
0.6478132605552673,
0.24373473227024078,
0.10703235864639282
],
[
0.35218673944473267,
0.24373473227024078,
0.8929676413536072
],
[
0.35218673944473267,
0.7562652826309204,
0.8929676413536072
],
[
0.19419029355049133,
0.1001415029168129,
0.6679660677909851
],
[
0.19419029355049133,
0.8998584747314453,
0.6679660677909851
],
[
0.8058096766471863,
0.8998584747314453,
0.3320339024066925
],
[
0.8058096766471863,
0.1001415029168129,
0.3320339024066925
],
[
0.5993169546127319,
0.6009440422058105,
0.3094175159931183
],
[
0.5993169546127319,
0.39905595779418945,
0.3094175159931183
],
[
0.40068304538726807,
0.39905595779418945,
0.6905824542045593
],
[
0.40068304538726807,
0.6009440422058105,
0.6905824542045593
],
[
0.14781326055526733,
0.256265252828598,
0.10703235864639282
],
[
0.14781326055526733,
0.7437347173690796,
0.10703235864639282
],
[
0.8521867394447327,
0.7437347173690796,
0.8929676413536072
],
[
0.8521867394447327,
0.256265252828598,
0.8929676413536072
],
[
0.6941903233528137,
0.6001415252685547,
0.6679660677909851
],
[
0.6941903233528137,
0.3998585045337677,
0.6679660677909851
],
[
0.30580970644950867,
0.3998585045337677,
0.3320339024066925
],
[
0.30580970644950867,
0.6001415252685547,
0.3320339024066925
],
[
0.09931696206331253,
0.10094404965639114,
0.3094175159931183
],
[
0.09931696206331253,
0.8990559577941895,
0.3094175159931183
],
[
0.9006830453872681,
0.8990559577941895,
0.6905824542045593
],
[
0.9006830453872681,
0.10094404965639114,
0.6905824542045593
],
[
0.5,
0.77823805809021,
0
],
[
0.5,
0.22176194190979004,
0
],
[
0.3071696162223816,
0.16229338943958282,
0.7758071422576904
],
[
0.3071696162223816,
0.8377066254615784,
0.7758071422576904
],
[
0.6928303837776184,
0.8377066254615784,
0.22419285774230957
],
[
0.6928303837776184,
0.16229338943958282,
0.22419285774230957
],
[
0.12020087987184525,
0,
0.26806503534317017
],
[
0.8797991275787354,
0,
0.7319349646568298
],
[
0.65652996301651,
0.6637205481529236,
0.19650760293006897
],
[
0.65652996301651,
0.3362794518470764,
0.19650760293006897
],
[
0.3434700071811676,
0.3362794518470764,
0.8034924268722534
],
[
0.3434700071811676,
0.6637205481529236,
0.8034924268722534
],
[
0.4415256977081299,
0.6194352507591248,
0.28212112188339233
],
[
0.4415256977081299,
0.38056474924087524,
0.28212112188339233
],
[
0.5584743022918701,
0.38056474924087524,
0.7178788781166077
],
[
0.5584743022918701,
0.6194352507591248,
0.7178788781166077
],
[
0.1789771169424057,
0.1225985586643219,
0.4870338439941406
],
[
0.1789771169424057,
0.8774014115333557,
0.4870338439941406
],
[
0.8210228681564331,
0.8774014115333557,
0.5129661560058594
],
[
0.8210228681564331,
0.1225985586643219,
0.5129661560058594
],
[
0.25,
0.25,
0
],
[
0.25,
0.75,
0
],
[
0.2382827252149582,
0,
0.7119268178939819
],
[
0.7617172598838806,
0,
0.28807321190834045
],
[
0,
0.27823805809020996,
0
],
[
0,
0.72176194190979,
0
],
[
0.8071696162223816,
0.6622933745384216,
0.7758071422576904
],
[
0.8071696162223816,
0.337706595659256,
0.7758071422576904
],
[
0.1928303837776184,
0.337706595659256,
0.22419285774230957
],
[
0.1928303837776184,
0.6622933745384216,
0.22419285774230957
],
[
0.6202008724212646,
0.5,
0.26806503534317017
],
[
0.37979912757873535,
0.5,
0.7319349646568298
],
[
0.1565299779176712,
0.16372054815292358,
0.19650760293006897
],
[
0.1565299779176712,
0.8362794518470764,
0.19650760293006897
],
[
0.84347003698349,
0.8362794518470764,
0.8034924268722534
],
[
0.84347003698349,
0.16372054815292358,
0.8034924268722534
],
[
0.9415256977081299,
0.11943526566028595,
0.28212112188339233
],
[
0.9415256977081299,
0.8805647492408752,
0.28212112188339233
],
[
0.05847431346774101,
0.8805647492408752,
0.7178788781166077
],
[
0.05847431346774101,
0.11943526566028595,
0.7178788781166077
],
[
0.6789771318435669,
0.6225985884666443,
0.4870338439941406
],
[
0.6789771318435669,
0.3774014413356781,
0.4870338439941406
],
[
0.3210228979587555,
0.3774014413356781,
0.5129661560058594
],
[
0.3210228979587555,
0.6225985884666443,
0.5129661560058594
],
[
0.75,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.7382827401161194,
0.5,
0.7119268178939819
],
[
0.2617172598838806,
0.5,
0.28807321190834045
]
] |
{
"a": 17.544475555419922,
"b": 25.688602447509766,
"c": 15.06584644317627,
"alpha": 90,
"beta": 105.50994110107422,
"gamma": 90
}
| 12
|
CeSe2
|
general_inorganic
| false
| null | 0.972
| 0.546064
| -1.393064
| false
| null | null |
mp-1080371
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 168
| 2
|
[
[
0.9484278559684753,
0.1866033673286438,
0.07038463652133942
],
[
0.9484278559684753,
0.8133966326713562,
0.07038463652133942
],
[
0.5515721440315247,
0.3133966326713562,
0.9296153783798218
],
[
0.5515721440315247,
0.6866033673286438,
0.9296153783798218
],
[
0.8090105056762695,
0.18161217868328094,
0.8745226263999939
],
[
0.8090105056762695,
0.8183878064155579,
0.8745226263999939
],
[
0.6909894943237305,
0.31838780641555786,
0.1254774034023285
],
[
0.6909894943237305,
0.6816121935844421,
0.1254774034023285
],
[
0.8591808676719666,
0.31520727276802063,
0.10768376290798187
],
[
0.8591808676719666,
0.6847927570343018,
0.10768376290798187
],
[
0.6408191323280334,
0.18479274213314056,
0.8923162221908569
],
[
0.6408191323280334,
0.8152072429656982,
0.8923162221908569
],
[
0.9533044695854187,
0.31306153535842896,
0.8409545421600342
],
[
0.9533044695854187,
0.686938464641571,
0.8409545421600342
],
[
0.5466955304145813,
0.18693844974040985,
0.15904545783996582
],
[
0.5466955304145813,
0.813061535358429,
0.15904545783996582
],
[
0.8621537685394287,
0.18410630524158478,
0.6896154284477234
],
[
0.8621537685394287,
0.8158937096595764,
0.6896154284477234
],
[
0.6378462314605713,
0.3158937096595764,
0.3103845715522766
],
[
0.6378462314605713,
0.6841062903404236,
0.3103845715522766
],
[
0.7097547650337219,
0.6855543851852417,
0.7632933259010315
],
[
0.7097547650337219,
0.3144455850124359,
0.7632933259010315
],
[
0.7902452349662781,
0.8144456148147583,
0.23670664429664612
],
[
0.7902452349662781,
0.1855544000864029,
0.23670664429664612
],
[
0.7956975698471069,
0.3144492506980896,
0.47359398007392883
],
[
0.7956975698471069,
0.6855507493019104,
0.47359398007392883
],
[
0.7043024301528931,
0.1855507493019104,
0.5264060497283936
],
[
0.7043024301528931,
0.8144492506980896,
0.5264060497283936
],
[
0.44842785596847534,
0.6866033673286438,
0.07038463652133942
],
[
0.44842785596847534,
0.3133966326713562,
0.07038463652133942
],
[
0.051572129130363464,
0.8133966326713562,
0.9296153783798218
],
[
0.051572129130363464,
0.1866033673286438,
0.9296153783798218
],
[
0.30901050567626953,
0.6816121935844421,
0.8745226263999939
],
[
0.30901050567626953,
0.31838780641555786,
0.8745226263999939
],
[
0.19098949432373047,
0.8183878064155579,
0.1254774034023285
],
[
0.19098949432373047,
0.18161217868328094,
0.1254774034023285
],
[
0.35918089747428894,
0.8152072429656982,
0.10768376290798187
],
[
0.35918089747428894,
0.18479274213314056,
0.10768376290798187
],
[
0.14081910252571106,
0.6847927570343018,
0.8923162221908569
],
[
0.14081910252571106,
0.31520727276802063,
0.8923162221908569
],
[
0.4533044695854187,
0.813061535358429,
0.8409545421600342
],
[
0.4533044695854187,
0.18693844974040985,
0.8409545421600342
],
[
0.046695526689291,
0.686938464641571,
0.15904545783996582
],
[
0.046695526689291,
0.31306153535842896,
0.15904545783996582
],
[
0.3621537685394287,
0.6841062903404236,
0.6896154284477234
],
[
0.3621537685394287,
0.3158937096595764,
0.6896154284477234
],
[
0.13784624636173248,
0.8158937096595764,
0.3103845715522766
],
[
0.13784624636173248,
0.18410630524158478,
0.3103845715522766
],
[
0.20975476503372192,
0.1855544000864029,
0.7632933259010315
],
[
0.20975476503372192,
0.8144456148147583,
0.7632933259010315
],
[
0.2902452349662781,
0.3144455850124359,
0.23670664429664612
],
[
0.2902452349662781,
0.6855543851852417,
0.23670664429664612
],
[
0.2956975996494293,
0.8144492506980896,
0.47359398007392883
],
[
0.2956975996494293,
0.1855507493019104,
0.47359398007392883
],
[
0.20430240035057068,
0.6855507493019104,
0.5264060497283936
],
[
0.20430240035057068,
0.3144492506980896,
0.5264060497283936
],
[
0.9477335810661316,
0,
0.0484146885573864
],
[
0.5522664189338684,
0.5,
0.9515852928161621
],
[
0.8160601258277893,
0,
0.911689043045044
],
[
0.6839398741722107,
0.5,
0.08831097930669785
],
[
0.8664673566818237,
0.5,
0.13506540656089783
],
[
0.6335326433181763,
0,
0.8649346232414246
],
[
0.9553620219230652,
0.5,
0.8224259614944458
],
[
0.5446379780769348,
0,
0.1775740385055542
],
[
0.8597496151924133,
0,
0.65906822681427
],
[
0.6402503848075867,
0.5,
0.34093177318573
],
[
0.7192184329032898,
0.5,
0.782808244228363
],
[
0.7807815670967102,
0,
0.21719174087047577
],
[
0.7906025052070618,
0.5,
0.44731274247169495
],
[
0.7093974947929382,
0,
0.5526872873306274
],
[
0.8348862528800964,
0.21522043645381927,
0.7808844447135925
],
[
0.8348862528800964,
0.7847795486450195,
0.7808844447135925
],
[
0.6651137471199036,
0.2847795784473419,
0.21911555528640747
],
[
0.6651137471199036,
0.7152204513549805,
0.21911555528640747
],
[
0.7551770806312561,
0.2177353948354721,
0.8252657055854797
],
[
0.7551770806312561,
0.7822645902633667,
0.8252657055854797
],
[
0.7448229193687439,
0.2822646200656891,
0.17473432421684265
],
[
0.7448229193687439,
0.7177354097366333,
0.17473432421684265
],
[
0.9083483219146729,
0.23144696652889252,
0.12660324573516846
],
[
0.9083483219146729,
0.7685530185699463,
0.12660324573516846
],
[
0.5916516780853271,
0.2685530483722687,
0.8733967542648315
],
[
0.5916516780853271,
0.7314469814300537,
0.8733967542648315
],
[
0.9148688912391663,
0.23639671504497528,
0.7391048073768616
],
[
0.9148688912391663,
0.7636032700538635,
0.7391048073768616
],
[
0.5851311087608337,
0.2636032998561859,
0.2608952224254608
],
[
0.5851311087608337,
0.7363967299461365,
0.2608952224254608
],
[
0.99742192029953,
0.23645617067813873,
0.15142713487148285
],
[
0.99742192029953,
0.7635438442230225,
0.15142713487148285
],
[
0.50257807970047,
0.26354384422302246,
0.848572850227356
],
[
0.50257807970047,
0.7364561557769775,
0.848572850227356
],
[
0.8318814039230347,
0.23695102334022522,
0.18766021728515625
],
[
0.8318814039230347,
0.7630490064620972,
0.18766021728515625
],
[
0.6681185960769653,
0.2630489766597748,
0.8123397827148438
],
[
0.6681185960769653,
0.7369509935379028,
0.8123397827148438
],
[
0.75,
0.25,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.9402873516082764,
0.27905169129371643,
0.95478755235672
],
[
0.9402873516082764,
0.720948338508606,
0.95478755235672
],
[
0.5597126483917236,
0.22094832360744476,
0.04521245136857033
],
[
0.5597126483917236,
0.779051661491394,
0.04521245136857033
],
[
0.8390051126480103,
0.28475961089134216,
0.579546332359314
],
[
0.8390051126480103,
0.7152403593063354,
0.579546332359314
],
[
0.6609948873519897,
0.21524037420749664,
0.42045366764068604
],
[
0.6609948873519897,
0.7847596406936646,
0.42045366764068604
],
[
0.8300546407699585,
0.2922481596469879,
0.980480432510376
],
[
0.8300546407699585,
0.7077518701553345,
0.980480432510376
],
[
0.6699453592300415,
0.20775185525417328,
0.019519580528140068
],
[
0.6699453592300415,
0.7922481298446655,
0.019519580528140068
],
[
0.6966913938522339,
0.7230303883552551,
0.6323957443237305
],
[
0.6966913938522339,
0.2769695818424225,
0.6323957443237305
],
[
0.8033086061477661,
0.7769696116447449,
0.36760422587394714
],
[
0.8033086061477661,
0.22303040325641632,
0.36760422587394714
],
[
0.4477335512638092,
0.5,
0.0484146885573864
],
[
0.0522664450109005,
0,
0.9515852928161621
],
[
0.3160601258277893,
0.5,
0.911689043045044
],
[
0.1839398741722107,
0,
0.08831097930669785
],
[
0.36646732687950134,
0,
0.13506540656089783
],
[
0.13353267312049866,
0.5,
0.8649346232414246
],
[
0.4553620219230652,
0,
0.8224259614944458
],
[
0.04463798552751541,
0.5,
0.1775740385055542
],
[
0.35974958539009094,
0.5,
0.65906822681427
],
[
0.14025039970874786,
0,
0.34093177318573
],
[
0.219218447804451,
0,
0.782808244228363
],
[
0.2807815372943878,
0.5,
0.21719174087047577
],
[
0.29060250520706177,
0,
0.44731274247169495
],
[
0.20939749479293823,
0.5,
0.5526872873306274
],
[
0.33488625288009644,
0.7152204513549805,
0.7808844447135925
],
[
0.33488625288009644,
0.2847795784473419,
0.7808844447135925
],
[
0.16511376202106476,
0.7847795486450195,
0.21911555528640747
],
[
0.16511376202106476,
0.21522043645381927,
0.21911555528640747
],
[
0.2551770806312561,
0.7177354097366333,
0.8252657055854797
],
[
0.2551770806312561,
0.2822646200656891,
0.8252657055854797
],
[
0.2448229193687439,
0.7822645902633667,
0.17473432421684265
],
[
0.2448229193687439,
0.2177353948354721,
0.17473432421684265
],
[
0.40834832191467285,
0.7314469814300537,
0.12660324573516846
],
[
0.40834832191467285,
0.2685530483722687,
0.12660324573516846
],
[
0.09165169298648834,
0.7685530185699463,
0.8733967542648315
],
[
0.09165169298648834,
0.23144696652889252,
0.8733967542648315
],
[
0.41486892104148865,
0.7363967299461365,
0.7391048073768616
],
[
0.41486892104148865,
0.2636032998561859,
0.7391048073768616
],
[
0.08513107895851135,
0.7636032700538635,
0.2608952224254608
],
[
0.08513107895851135,
0.23639671504497528,
0.2608952224254608
],
[
0.49742192029953003,
0.7364561557769775,
0.15142713487148285
],
[
0.49742192029953003,
0.26354384422302246,
0.15142713487148285
],
[
0.0025780650321394205,
0.7635438442230225,
0.848572850227356
],
[
0.0025780650321394205,
0.23645617067813873,
0.848572850227356
],
[
0.33188143372535706,
0.7369509935379028,
0.18766021728515625
],
[
0.33188143372535706,
0.2630489766597748,
0.18766021728515625
],
[
0.16811858117580414,
0.7630490064620972,
0.8123397827148438
],
[
0.16811858117580414,
0.23695102334022522,
0.8123397827148438
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.44028738141059875,
0.779051661491394,
0.95478755235672
],
[
0.44028738141059875,
0.22094832360744476,
0.95478755235672
],
[
0.05971262976527214,
0.720948338508606,
0.04521245136857033
],
[
0.05971262976527214,
0.27905169129371643,
0.04521245136857033
],
[
0.33900511264801025,
0.7847596406936646,
0.579546332359314
],
[
0.33900511264801025,
0.21524037420749664,
0.579546332359314
],
[
0.16099490225315094,
0.7152403593063354,
0.42045366764068604
],
[
0.16099490225315094,
0.28475961089134216,
0.42045366764068604
],
[
0.3300546407699585,
0.7922481298446655,
0.980480432510376
],
[
0.3300546407699585,
0.20775185525417328,
0.980480432510376
],
[
0.1699453592300415,
0.7077518701553345,
0.019519580528140068
],
[
0.1699453592300415,
0.2922481596469879,
0.019519580528140068
],
[
0.1966913640499115,
0.22303040325641632,
0.6323957443237305
],
[
0.1966913640499115,
0.7769696116447449,
0.6323957443237305
],
[
0.3033086359500885,
0.2769695818424225,
0.36760422587394714
],
[
0.3033086359500885,
0.7230303883552551,
0.36760422587394714
]
] |
{
"a": 51.36713790893555,
"b": 14.397428512573242,
"c": 21.232948303222656,
"alpha": 90,
"beta": 105.93991088867188,
"gamma": 90
}
| 12
|
CeSe2
|
general_inorganic
| false
| null | 0.991
| 0.545173
| -1.393955
| false
| null | null |
mp-1080428
|
[
"Br",
"Nb"
] |
[
41,
41,
41,
41,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20
| 2
|
[
[
0,
0.21610046923160553,
0
],
[
0,
0.7838995456695557,
0
],
[
0.5,
0.7161004543304443,
0
],
[
0.5,
0.2838995158672333,
0
],
[
0.2885885238647461,
0.5,
0.8244380354881287
],
[
0.7114114761352539,
0.5,
0.17556199431419373
],
[
0.971680760383606,
0.2443089336156845,
0.6965925097465515
],
[
0.02831922471523285,
0.2443089336156845,
0.3034074902534485
],
[
0.02831922471523285,
0.7556910514831543,
0.3034074902534485
],
[
0.971680760383606,
0.7556910514831543,
0.6965925097465515
],
[
0.31661611795425415,
0,
0.8473526835441589
],
[
0.6833838820457458,
0,
0.15264733135700226
],
[
0.7885885238647461,
0,
0.8244380354881287
],
[
0.2114114910364151,
0,
0.17556199431419373
],
[
0.47168076038360596,
0.7443089485168457,
0.6965925097465515
],
[
0.528319239616394,
0.7443089485168457,
0.3034074902534485
],
[
0.528319239616394,
0.2556910514831543,
0.3034074902534485
],
[
0.47168076038360596,
0.2556910514831543,
0.6965925097465515
],
[
0.8166161179542542,
0.5,
0.8473526835441589
],
[
0.18338386714458466,
0.5,
0.15264733135700226
]
] |
{
"a": 12.836854934692383,
"b": 7.221972942352295,
"c": 8.8790922164917,
"alpha": 90,
"beta": 131.0876007080078,
"gamma": 90
}
| 12
|
NbBr4
|
general_inorganic
| false
| null | 0.8728
| 0
| -1.326321
| false
|
[
"halide"
] | null |
mp-1080523
|
[
"Ni",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
28,
28,
28,
28
] | 20
| 2
|
[
[
0.6313267350196838,
0.5,
0.9978378415107727
],
[
0.8686732649803162,
0,
0.0021621400956064463
],
[
0.9027751088142395,
0.5,
0.32618993520736694
],
[
0.5972248911857605,
0,
0.6738100647926331
],
[
0.6445396542549133,
0.5,
0.3628627359867096
],
[
0.8554603457450867,
0,
0.637137234210968
],
[
0.13132673501968384,
0,
0.9978378415107727
],
[
0.36867326498031616,
0.5,
0.0021621400956064463
],
[
0.4027751088142395,
0,
0.32618993520736694
],
[
0.0972248911857605,
0.5,
0.6738100647926331
],
[
0.14453968405723572,
0,
0.3628627359867096
],
[
0.3554603159427643,
0.5,
0.637137234210968
],
[
0.5341804027557373,
0,
0.14383281767368317
],
[
0.9658195972442627,
0.5,
0.856167197227478
],
[
0.7436296939849854,
0,
0.22378361225128174
],
[
0.7563703060150146,
0.5,
0.7762163877487183
],
[
0.0341804102063179,
0.5,
0.14383281767368317
],
[
0.4658195972442627,
0,
0.856167197227478
],
[
0.24362967908382416,
0.5,
0.22378361225128174
],
[
0.25637030601501465,
0,
0.7762163877487183
]
] |
{
"a": 13.152539253234863,
"b": 3.6081430912017822,
"c": 9.49925422668457,
"alpha": 90,
"beta": 104.97225189208984,
"gamma": 90
}
| 12
|
Ho3Ni2
|
hard_negative
| false
| null | 0
| 0.005092
| -0.369261
| true
|
[
"metallic"
] | null |
mp-1080834
|
[
"Na",
"As"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33,
33,
33
] | 18
| 2
|
[
[
0.09960342943668365,
0,
0.38635754585266113
],
[
0.9003965854644775,
0,
0.6136424541473389
],
[
0.7549421191215515,
0,
0.1648402214050293
],
[
0.24505791068077087,
0,
0.8351597785949707
],
[
0,
0,
0
],
[
0.5996034145355225,
0.5,
0.38635754585266113
],
[
0.40039655566215515,
0.5,
0.6136424541473389
],
[
0.2549420893192291,
0.5,
0.1648402214050293
],
[
0.7450578808784485,
0.5,
0.8351597785949707
],
[
0.5,
0.5,
0
],
[
0.9557933807373047,
0.5,
0.1719445139169693
],
[
0.044206589460372925,
0.5,
0.8280555009841919
],
[
0.8930572867393494,
0.5,
0.3929344415664673
],
[
0.10694269090890884,
0.5,
0.6070655584335327
],
[
0.4557934105396271,
0,
0.1719445139169693
],
[
0.5442066192626953,
0,
0.8280555009841919
],
[
0.39305731654167175,
0,
0.3929344415664673
],
[
0.6069427132606506,
0,
0.6070655584335327
]
] |
{
"a": 10.383268356323242,
"b": 4.5885009765625,
"c": 9.5872163772583,
"alpha": 90,
"beta": 110.26197814941406,
"gamma": 90
}
| 12
|
Na5As4
|
hard_negative
| false
| null | 0
| 0
| -0.530444
| true
|
[
"metallic"
] | null |
mp-1080855
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 96
| 2
|
[
[
0.9876376390457153,
0.3861673176288605,
0.6990153193473816
],
[
0.9876376390457153,
0.6138327121734619,
0.6990153193473816
],
[
0.012362334877252579,
0.6138327121734619,
0.3009846806526184
],
[
0.012362334877252579,
0.3861673176288605,
0.3009846806526184
],
[
0.147418811917305,
0.3854537308216095,
0.9007889628410339
],
[
0.147418811917305,
0.6145462393760681,
0.9007889628410339
],
[
0.8525812029838562,
0.6145462393760681,
0.09921103715896606
],
[
0.8525812029838562,
0.3854537308216095,
0.09921103715896606
],
[
0.7511217594146729,
0.3871856927871704,
0.37849700450897217
],
[
0.7511217594146729,
0.6128143072128296,
0.37849700450897217
],
[
0.24887821078300476,
0.6128143072128296,
0.6215029954910278
],
[
0.24887821078300476,
0.3871856927871704,
0.6215029954910278
],
[
0.8387907147407532,
0.29650527238845825,
0.7278221249580383
],
[
0.8387907147407532,
0.7034947276115417,
0.7278221249580383
],
[
0.16120930016040802,
0.7034947276115417,
0.2721778452396393
],
[
0.16120930016040802,
0.29650527238845825,
0.2721778452396393
],
[
0.4876376688480377,
0.8861672878265381,
0.6990153193473816
],
[
0.4876376688480377,
0.11383269727230072,
0.6990153193473816
],
[
0.5123623609542847,
0.11383269727230072,
0.3009846806526184
],
[
0.5123623609542847,
0.8861672878265381,
0.3009846806526184
],
[
0.6474187970161438,
0.8854537606239319,
0.9007889628410339
],
[
0.6474187970161438,
0.1145462617278099,
0.9007889628410339
],
[
0.3525812029838562,
0.1145462617278099,
0.09921103715896606
],
[
0.3525812029838562,
0.8854537606239319,
0.09921103715896606
],
[
0.25112178921699524,
0.8871856927871704,
0.37849700450897217
],
[
0.25112178921699524,
0.1128142923116684,
0.37849700450897217
],
[
0.7488782405853271,
0.1128142923116684,
0.6215029954910278
],
[
0.7488782405853271,
0.8871856927871704,
0.6215029954910278
],
[
0.3387907147407532,
0.7965052723884583,
0.7278221249580383
],
[
0.3387907147407532,
0.20349471271038055,
0.7278221249580383
],
[
0.6612092852592468,
0.20349471271038055,
0.2721778452396393
],
[
0.6612092852592468,
0.7965052723884583,
0.2721778452396393
],
[
0.06335131824016571,
0.35767507553100586,
0.8288494348526001
],
[
0.06335131824016571,
0.6423249244689941,
0.8288494348526001
],
[
0.9366486668586731,
0.6423249244689941,
0.1711505949497223
],
[
0.9366486668586731,
0.35767507553100586,
0.1711505949497223
],
[
0.9238593578338623,
0.31416434049606323,
0.7345440983772278
],
[
0.9238593578338623,
0.6858356595039368,
0.7345440983772278
],
[
0.0761406421661377,
0.6858356595039368,
0.2654559016227722
],
[
0.0761406421661377,
0.31416434049606323,
0.2654559016227722
],
[
0.17655250430107117,
0.3218667209148407,
0.07885771989822388
],
[
0.17655250430107117,
0.6781333088874817,
0.07885771989822388
],
[
0.8234475255012512,
0.6781333088874817,
0.9211422801017761
],
[
0.8234475255012512,
0.3218667209148407,
0.9211422801017761
],
[
0,
0.3744223713874817,
0.5
],
[
0,
0.6255776286125183,
0.5
],
[
0.7904191017150879,
0.36671218276023865,
0.5815343856811523
],
[
0.7904191017150879,
0.633287787437439,
0.5815343856811523
],
[
0.20958086848258972,
0.633287787437439,
0.41846561431884766
],
[
0.20958086848258972,
0.36671218276023865,
0.41846561431884766
],
[
0.19362467527389526,
0.3631207048892975,
0.7513622641563416
],
[
0.19362467527389526,
0.6368793249130249,
0.7513622641563416
],
[
0.8063753247261047,
0.6368793249130249,
0.24863773584365845
],
[
0.8063753247261047,
0.3631207048892975,
0.24863773584365845
],
[
0.9688770174980164,
0.5,
0.7245489954948425
],
[
0.03112301044166088,
0.5,
0.27545103430747986
],
[
0.1808665543794632,
0.8181299567222595,
0.3210819363594055
],
[
0.1808665543794632,
0.18187005817890167,
0.3210819363594055
],
[
0.819133460521698,
0.18187005817890167,
0.6789180636405945
],
[
0.819133460521698,
0.8181299567222595,
0.6789180636405945
],
[
0.15560634434223175,
0.5,
0.9554145336151123
],
[
0.8443936705589294,
0.5,
0.044585470110177994
],
[
0.7227219343185425,
0.5,
0.35459253191947937
],
[
0.27727803587913513,
0.5,
0.645407497882843
],
[
0.5633513331413269,
0.8576750755310059,
0.8288494348526001
],
[
0.5633513331413269,
0.14232492446899414,
0.8288494348526001
],
[
0.4366486668586731,
0.14232492446899414,
0.1711505949497223
],
[
0.4366486668586731,
0.8576750755310059,
0.1711505949497223
],
[
0.4238593578338623,
0.8141643404960632,
0.7345440983772278
],
[
0.4238593578338623,
0.18583564460277557,
0.7345440983772278
],
[
0.5761406421661377,
0.18583564460277557,
0.2654559016227722
],
[
0.5761406421661377,
0.8141643404960632,
0.2654559016227722
],
[
0.6765524744987488,
0.8218666911125183,
0.07885771989822388
],
[
0.6765524744987488,
0.1781332939863205,
0.07885771989822388
],
[
0.32344749569892883,
0.1781332939863205,
0.9211422801017761
],
[
0.32344749569892883,
0.8218666911125183,
0.9211422801017761
],
[
0.5,
0.8744223713874817,
0.5
],
[
0.5,
0.1255776435136795,
0.5
],
[
0.2904191315174103,
0.866712212562561,
0.5815343856811523
],
[
0.2904191315174103,
0.13328781723976135,
0.5815343856811523
],
[
0.7095808982849121,
0.13328781723976135,
0.41846561431884766
],
[
0.7095808982849121,
0.866712212562561,
0.41846561431884766
],
[
0.6936246752738953,
0.8631206750869751,
0.7513622641563416
],
[
0.6936246752738953,
0.13687929511070251,
0.7513622641563416
],
[
0.30637532472610474,
0.13687929511070251,
0.24863773584365845
],
[
0.30637532472610474,
0.8631206750869751,
0.24863773584365845
],
[
0.46887698769569397,
0,
0.7245489954948425
],
[
0.5311229825019836,
0,
0.27545103430747986
],
[
0.680866539478302,
0.31812992691993713,
0.3210819363594055
],
[
0.680866539478302,
0.6818700432777405,
0.3210819363594055
],
[
0.319133460521698,
0.6818700432777405,
0.6789180636405945
],
[
0.319133460521698,
0.31812992691993713,
0.6789180636405945
],
[
0.6556063294410706,
0,
0.9554145336151123
],
[
0.34439364075660706,
0,
0.044585470110177994
],
[
0.22272196412086487,
0,
0.35459253191947937
],
[
0.7772780656814575,
0,
0.645407497882843
]
] |
{
"a": 31.821517944335938,
"b": 22.890134811401367,
"c": 13.006837844848633,
"alpha": 90,
"beta": 101.82215881347656,
"gamma": 90
}
| 12
|
CeSe2
|
general_inorganic
| false
| null | 0.9985
| 0.543884
| -1.395244
| false
| null | null |
mp-1081
|
[
"S",
"V"
] |
[
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
| 2
|
[
[
0,
0,
0
],
[
0.2577020227909088,
0,
0.31958654522895813
],
[
0.2422979772090912,
0.5,
0.6804134249687195
],
[
0.5,
0.5,
0
],
[
0.7577020525932312,
0.5,
0.31958654522895813
],
[
0.7422979474067688,
0,
0.6804134249687195
],
[
0.3587106764316559,
0,
0.016393540427088737
],
[
0.14128932356834412,
0.5,
0.9836064577102661
],
[
0.3889160752296448,
0.5,
0.5481225848197937
],
[
0.11108393222093582,
0,
0.4518774151802063
],
[
0.8587106466293335,
0.5,
0.016393540427088737
],
[
0.6412893533706665,
0,
0.9836064577102661
],
[
0.8889160752296448,
0,
0.5481225848197937
],
[
0.6110839247703552,
0.5,
0.4518774151802063
]
] |
{
"a": 12.675546646118164,
"b": 3.2658543586730957,
"c": 5.846512794494629,
"alpha": 90,
"beta": 115.29840087890625,
"gamma": 90
}
| 12
|
V3S4
|
hard_negative
| false
| null | 0
| 0
| -1.357068
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1091391
|
[
"Ba",
"Tl"
] |
[
56,
56,
56,
56,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 20
| 2
|
[
[
0.17927472293376923,
0,
0.7103374004364014
],
[
0.8207252621650696,
0,
0.28966259956359863
],
[
0.6792747378349304,
0.5,
0.7103374004364014
],
[
0.32072529196739197,
0.5,
0.28966259956359863
],
[
0.9046584367752075,
0.5,
0.5517510771751404
],
[
0.09534159302711487,
0.5,
0.4482489228248596
],
[
0.6544119715690613,
0.5,
0.0395764596760273
],
[
0.34558799862861633,
0.5,
0.9604235291481018
],
[
0.12799301743507385,
0,
0.31973037123680115
],
[
0.8720069527626038,
0,
0.6802696585655212
],
[
0.049989208579063416,
0.5,
0.8858943581581116
],
[
0.9500107765197754,
0.5,
0.11410564929246902
],
[
0.40465840697288513,
0,
0.5517510771751404
],
[
0.5953415632247925,
0,
0.4482489228248596
],
[
0.15441198647022247,
0,
0.0395764596760273
],
[
0.8455880284309387,
0,
0.9604235291481018
],
[
0.6279930472373962,
0.5,
0.31973037123680115
],
[
0.37200698256492615,
0.5,
0.6802696585655212
],
[
0.5499892234802246,
0,
0.8858943581581116
],
[
0.4500107765197754,
0,
0.11410564929246902
]
] |
{
"a": 12.67969036102295,
"b": 5.4106316566467285,
"c": 10.596373558044434,
"alpha": 90,
"beta": 116.35983276367188,
"gamma": 90
}
| 12
|
BaTl4
|
hard_negative
| false
| null | 0
| 0
| -0.236276
| true
|
[
"metallic"
] | null |
mp-1092293
|
[
"Pt",
"Bi"
] |
[
83,
83,
83,
83,
78,
78
] | 6
| 2
|
[
[
0.6605010032653809,
0,
0.26248499751091003
],
[
0.33949899673461914,
0,
0.7375149726867676
],
[
0.16050100326538086,
0.5,
0.26248499751091003
],
[
0.8394989967346191,
0.5,
0.7375149726867676
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 6.710182189941406,
"b": 4.196777820587158,
"c": 5.927049160003662,
"alpha": 90,
"beta": 91.84309387207031,
"gamma": 90
}
| 12
|
Bi2Pt
|
hard_negative
| false
| null | 0
| 0.049649
| -0.235672
| true
|
[
"metallic"
] | null |
mp-1094110
|
[
"Cl",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 22
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.8330820202827454,
0
],
[
0.5,
0.6716499924659729,
0.5
],
[
0.5,
0.3283500075340271,
0.5
],
[
0.5,
0.16691799461841583,
0
],
[
0.5,
0.5,
0
],
[
0,
0.333081990480423,
0
],
[
0,
0.1716500073671341,
0.5
],
[
0,
0.8283500075340271,
0.5
],
[
0,
0.6669179797172546,
0
],
[
0.7890639901161194,
0.8259869813919067,
0.7427629828453064
],
[
0.25955501198768616,
0,
0.7839750051498413
],
[
0.7890639901161194,
0.17401300370693207,
0.7427629828453064
],
[
0.21093599498271942,
0.17401300370693207,
0.2572369873523712
],
[
0.7404450178146362,
0,
0.2160249948501587
],
[
0.21093599498271942,
0.8259869813919067,
0.2572369873523712
],
[
0.2890639901161194,
0.3259870111942291,
0.7427629828453064
],
[
0.7595549821853638,
0.5,
0.7839750051498413
],
[
0.2890639901161194,
0.6740130186080933,
0.7427629828453064
],
[
0.7109360098838806,
0.6740130186080933,
0.2572369873523712
],
[
0.24044500291347504,
0.5,
0.2160249948501587
],
[
0.7109360098838806,
0.3259870111942291,
0.2572369873523712
]
] |
{
"a": 6.241963863372803,
"b": 10.333370208740234,
"c": 6.216544151306152,
"alpha": 90,
"beta": 111.05363464355469,
"gamma": 90
}
| 12
|
Ni5Cl6
|
hard_negative
| false
| null | 0
| 0.331739
| -0.472942
| true
|
[
"halide",
"metallic"
] | null |
mp-1094132
|
[
"Ga",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32
| 2
|
[
[
0.37504151463508606,
0.12082048505544662,
0.26319724321365356
],
[
0.6249584555625916,
0.8791795372962952,
0.7368027567863464
],
[
0.6249584555625916,
0.12082048505544662,
0.7368027567863464
],
[
0.37504151463508606,
0.8791795372962952,
0.26319724321365356
],
[
0.7320388555526733,
0,
0.22806693613529205
],
[
0.2679611146450043,
0,
0.7719330787658691
],
[
0.5,
0.6485276818275452,
0.5
],
[
0.5,
0.3514723479747772,
0.5
],
[
0.5,
0.6840645670890808,
0
],
[
0.5,
0.3159354329109192,
0
],
[
0.8750415444374084,
0.6208204627037048,
0.26319724321365356
],
[
0.12495847791433334,
0.3791795074939728,
0.7368027567863464
],
[
0.12495847791433334,
0.6208204627037048,
0.7368027567863464
],
[
0.8750415444374084,
0.3791795074939728,
0.26319724321365356
],
[
0.23203888535499573,
0.5,
0.22806693613529205
],
[
0.7679611444473267,
0.5,
0.7719330787658691
],
[
0,
0.14852766692638397,
0.5
],
[
0,
0.8514723181724548,
0.5
],
[
0,
0.1840645670890808,
0
],
[
0,
0.8159354329109192,
0
],
[
0.7004224061965942,
0.7983750104904175,
0.28625500202178955
],
[
0.29957759380340576,
0.20162498950958252,
0.7137449979782104
],
[
0.29957759380340576,
0.7983750104904175,
0.7137449979782104
],
[
0.7004224061965942,
0.20162498950958252,
0.28625500202178955
],
[
0.09132503718137741,
0,
0.1897861510515213
],
[
0.908674955368042,
0,
0.8102138638496399
],
[
0.20042240619659424,
0.2983750104904175,
0.28625500202178955
],
[
0.7995775938034058,
0.7016249895095825,
0.7137449979782104
],
[
0.7995775938034058,
0.2983750104904175,
0.7137449979782104
],
[
0.20042240619659424,
0.7016249895095825,
0.28625500202178955
],
[
0.591325044631958,
0.5,
0.1897861510515213
],
[
0.408674955368042,
0.5,
0.8102138638496399
]
] |
{
"a": 8.347695350646973,
"b": 14.429047584533691,
"c": 6.290160179138184,
"alpha": 90,
"beta": 91.62896728515625,
"gamma": 90
}
| 12
|
Lu5Ga3
|
hard_negative
| false
| null | 0
| 0.007011
| -0.593493
| true
|
[
"metallic"
] | null |
mp-1094135
|
[
"Li",
"O"
] |
[
3,
3,
3,
3,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0.7483450174331665,
0.5
],
[
0,
0.2516550123691559,
0.5
],
[
0.5,
0.2483450025320053,
0.5
],
[
0.5,
0.7516549825668335,
0.5
],
[
0,
0.790149986743927,
0
],
[
0,
0.2098499983549118,
0
],
[
0.29060599207878113,
0.5,
0.9923490285873413
],
[
0.7093939781188965,
0.5,
0.007650999817997217
],
[
0.5,
0.290149986743927,
0
],
[
0.5,
0.709850013256073,
0
],
[
0.7906060218811035,
0,
0.9923490285873413
],
[
0.20939399302005768,
0,
0.007650999817997217
]
] |
{
"a": 5.9996137619018555,
"b": 5.874536037445068,
"c": 4.14137077331543,
"alpha": 90,
"beta": 131.1101837158203,
"gamma": 90
}
| 12
|
LiO2
|
hard_negative
| true
| 4
| 0
| 0.316867
| -0.809117
| true
|
[
"li",
"oxide",
"metallic"
] | null |
mp-1094152
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 84
| 2
|
[
[
0.9285330176353455,
0,
0.8406774401664734
],
[
0.5714669823646545,
0.5,
0.1593225747346878
],
[
0.9376497864723206,
0,
0.08669944852590561
],
[
0.5623502135276794,
0.5,
0.9133005738258362
],
[
0.6306108832359314,
0,
0.2911016643047333
],
[
0.8693891167640686,
0.5,
0.7088983654975891
],
[
0.6192948222160339,
0,
0.87968909740448
],
[
0.8807051777839661,
0.5,
0.12031090259552002
],
[
0.7066616415977478,
0,
0.13443484902381897
],
[
0.7933383584022522,
0.5,
0.8655651211738586
],
[
0.7209691405296326,
0,
0.7902532815933228
],
[
0.7790308594703674,
0.5,
0.20974673330783844
],
[
0.7157648205757141,
0,
0.5217872262001038
],
[
0.7842351794242859,
0.5,
0.47821280360221863
],
[
0.42853301763534546,
0.5,
0.8406774401664734
],
[
0.07146696746349335,
0,
0.1593225747346878
],
[
0.43764978647232056,
0.5,
0.08669944852590561
],
[
0.062350206077098846,
0,
0.9133005738258362
],
[
0.13061091303825378,
0.5,
0.2911016643047333
],
[
0.3693890869617462,
0,
0.7088983654975891
],
[
0.11929480731487274,
0.5,
0.87968909740448
],
[
0.38070517778396606,
0,
0.12031090259552002
],
[
0.20666161179542542,
0.5,
0.13443484902381897
],
[
0.2933383882045746,
0,
0.8655651211738586
],
[
0.22096915543079376,
0.5,
0.7902532815933228
],
[
0.27903085947036743,
0,
0.20974673330783844
],
[
0.2157648503780365,
0.5,
0.5217872262001038
],
[
0.2842351496219635,
0,
0.47821280360221863
],
[
0.9035218358039856,
0,
0.9486639499664307
],
[
0.5964781641960144,
0.5,
0.051336050033569336
],
[
0.9955551624298096,
0,
0.8915101885795593
],
[
0.5044448375701904,
0.5,
0.10848978906869888
],
[
0.9089000821113586,
0.24929407238960266,
0.7559888958930969
],
[
0.9089000821113586,
0.750705897808075,
0.7559888958930969
],
[
0.5910999178886414,
0.25070592761039734,
0.2440110743045807
],
[
0.5910999178886414,
0.749294102191925,
0.2440110743045807
],
[
0.6844830513000488,
0,
0.24533197283744812
],
[
0.8155169486999512,
0.5,
0.7546680569648743
],
[
0.5780880451202393,
0.7503092885017395,
0.84825599193573
],
[
0.5780880451202393,
0.24969074130058289,
0.84825599193573
],
[
0.9219119548797607,
0.7496907114982605,
0.1517440229654312
],
[
0.9219119548797607,
0.2503092586994171,
0.1517440229654312
],
[
0.6529490947723389,
0,
0.43122321367263794
],
[
0.8470509052276611,
0.5,
0.5687767863273621
],
[
0.75,
0.25,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.753537654876709,
0.24994522333145142,
0.8610198497772217
],
[
0.753537654876709,
0.7500547766685486,
0.8610198497772217
],
[
0.746462345123291,
0.2500547766685486,
0.13898013532161713
],
[
0.746462345123291,
0.7499452233314514,
0.13898013532161713
],
[
0.657748818397522,
0,
0.794949471950531
],
[
0.842251181602478,
0.5,
0.2050505429506302
],
[
0.6551223397254944,
0,
0.01547169964760542
],
[
0.8448776602745056,
0.5,
0.9845283031463623
],
[
0.7168802618980408,
0,
0.6548638343811035
],
[
0.7831197381019592,
0.5,
0.3451361358165741
],
[
0.403521865606308,
0.5,
0.9486639499664307
],
[
0.09647814184427261,
0,
0.051336050033569336
],
[
0.49555516242980957,
0.5,
0.8915101885795593
],
[
0.004444839898496866,
0,
0.10848978906869888
],
[
0.40890005230903625,
0.749294102191925,
0.7559888958930969
],
[
0.40890005230903625,
0.25070592761039734,
0.7559888958930969
],
[
0.09109994769096375,
0.750705897808075,
0.2440110743045807
],
[
0.09109994769096375,
0.24929407238960266,
0.2440110743045807
],
[
0.18448305130004883,
0.5,
0.24533197283744812
],
[
0.31551694869995117,
0,
0.7546680569648743
],
[
0.07808803766965866,
0.2503092586994171,
0.84825599193573
],
[
0.07808803766965866,
0.7496907114982605,
0.84825599193573
],
[
0.42191195487976074,
0.24969074130058289,
0.1517440229654312
],
[
0.42191195487976074,
0.7503092885017395,
0.1517440229654312
],
[
0.15294906497001648,
0.5,
0.43122321367263794
],
[
0.3470509350299835,
0,
0.5687767863273621
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.253537654876709,
0.7499452233314514,
0.8610198497772217
],
[
0.253537654876709,
0.2500547766685486,
0.8610198497772217
],
[
0.24646234512329102,
0.7500547766685486,
0.13898013532161713
],
[
0.24646234512329102,
0.24994522333145142,
0.13898013532161713
],
[
0.15774880349636078,
0.5,
0.794949471950531
],
[
0.3422512114048004,
0,
0.2050505429506302
],
[
0.155122309923172,
0.5,
0.01547169964760542
],
[
0.344877690076828,
0,
0.9845283031463623
],
[
0.21688027679920197,
0.5,
0.6548638343811035
],
[
0.28311970829963684,
0,
0.3451361358165741
]
] |
{
"a": 42.377201080322266,
"b": 8.609271049499512,
"c": 20.436737060546875,
"alpha": 90,
"beta": 108.43537902832031,
"gamma": 90
}
| 12
|
CeSe2
|
general_inorganic
| false
| null | 0.924
| 0.542987
| -1.396142
| false
| null | null |
mp-1094168
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.5167350172996521,
0,
0.7964509725570679
],
[
0.9832649827003479,
0.5,
0.20354899764060974
],
[
0.016735000535845757,
0.5,
0.7964509725570679
],
[
0.4832650125026703,
0,
0.20354899764060974
],
[
0.7965940237045288,
0,
0.8568789958953857
],
[
0.6555520296096802,
0.5,
0.5331370234489441
],
[
0.8444479703903198,
0,
0.4668630063533783
],
[
0.7034059762954712,
0.5,
0.14312100410461426
],
[
0.2965939939022064,
0.5,
0.8568789958953857
],
[
0.1555519998073578,
0,
0.5331370234489441
],
[
0.3444480001926422,
0.5,
0.4668630063533783
],
[
0.20340600609779358,
0,
0.14312100410461426
]
] |
{
"a": 13.384504318237305,
"b": 3.3499178886413574,
"c": 7.707193851470947,
"alpha": 90,
"beta": 103.80147552490234,
"gamma": 90
}
| 12
|
LaMg2
|
hard_negative
| false
| null | 0
| 0.078869
| -0.027982
| true
|
[
"metallic"
] | null |
mp-1094177
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8542969822883606,
0,
0.44342198967933655
],
[
0.6457030177116394,
0.5,
0.5565779805183411
],
[
0.8329319953918457,
0,
0.9027100205421448
],
[
0.6670680046081543,
0.5,
0.09729000180959702
],
[
0.354297012090683,
0.5,
0.44342198967933655
],
[
0.1457030028104782,
0,
0.5565779805183411
],
[
0.3329319953918457,
0.5,
0.9027100205421448
],
[
0.1670680046081543,
0,
0.09729000180959702
],
[
0.9880430102348328,
0.5,
0.22387999296188354
],
[
0.5119569897651672,
0,
0.7761200070381165
],
[
0.48804301023483276,
0,
0.22387999296188354
],
[
0.011957000009715557,
0.5,
0.7761200070381165
]
] |
{
"a": 13.232000350952148,
"b": 3.9334681034088135,
"c": 7.968288421630859,
"alpha": 90,
"beta": 106.58354187011719,
"gamma": 90
}
| 12
|
La2Mg
|
hard_negative
| false
| null | 0
| 0.033791
| -0.033412
| true
|
[
"metallic"
] | null |
mp-1094206
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | 12
| 2
|
[
[
0.6389880180358887,
0,
0.529308021068573
],
[
0.8610119819641113,
0.5,
0.4706920087337494
],
[
0.13898800313472748,
0.5,
0.529308021068573
],
[
0.3610120117664337,
0,
0.4706920087337494
],
[
0.8017770051956177,
0.5,
0.8526870012283325
],
[
0.5266109704971313,
0.5,
0.794185996055603
],
[
0.9733890295028687,
0,
0.20581400394439697
],
[
0.6982229948043823,
0,
0.14731299877166748
],
[
0.3017770051956177,
0,
0.8526870012283325
],
[
0.026611000299453735,
0,
0.794185996055603
],
[
0.47338899970054626,
0.5,
0.20581400394439697
],
[
0.19822299480438232,
0.5,
0.14731299877166748
]
] |
{
"a": 12.884316444396973,
"b": 3.312746047973633,
"c": 7.507952690124512,
"alpha": 90,
"beta": 104.18412017822266,
"gamma": 90
}
| 12
|
MgSn2
|
hard_negative
| false
| null | 0
| 0.081565
| -0.001985
| true
|
[
"metallic"
] | null |
mp-1094211
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50
] | 12
| 2
|
[
[
0.8051159977912903,
0.5,
0.8625890016555786
],
[
0.525950014591217,
0.5,
0.8062899708747864
],
[
0.974049985408783,
0,
0.19370999932289124
],
[
0.6948840022087097,
0,
0.1374109983444214
],
[
0.3051159977912903,
0,
0.8625890016555786
],
[
0.025949999690055847,
0,
0.8062899708747864
],
[
0.47404998540878296,
0.5,
0.19370999932289124
],
[
0.19488400220870972,
0.5,
0.1374109983444214
],
[
0.6390609741210938,
0,
0.5317559838294983
],
[
0.8609390258789062,
0.5,
0.4682439863681793
],
[
0.13906100392341614,
0.5,
0.5317559838294983
],
[
0.36093899607658386,
0,
0.4682439863681793
]
] |
{
"a": 11.752717971801758,
"b": 3.370029926300049,
"c": 7.670528411865234,
"alpha": 90,
"beta": 107.97334289550781,
"gamma": 90
}
| 12
|
Mg2Sn
|
hard_negative
| false
| null | 0
| 0.161062
| -0.006037
| true
|
[
"metallic"
] | null |
mp-1094274
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.10135398805141449,
0.5,
0.32924821972846985
],
[
0.3986459970474243,
0,
0.6707517504692078
],
[
0.6013540029525757,
0,
0.32924821972846985
],
[
0.8986459970474243,
0.5,
0.6707517504692078
],
[
0.34552913904190063,
0.5,
0.12781797349452972
],
[
0.15447087585926056,
0,
0.8721820116043091
],
[
0.8455291390419006,
0,
0.12781797349452972
],
[
0.6544708609580994,
0.5,
0.8721820116043091
]
] |
{
"a": 13.2052583694458,
"b": 3.9037206172943115,
"c": 6.138969898223877,
"alpha": 90,
"beta": 111.49323272705078,
"gamma": 90
}
| 12
|
SrMg
|
hard_negative
| false
| null | 0
| 0.072963
| 0.005342
| true
|
[
"metallic"
] | null |
mp-1094300
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8448929786682129,
0,
0.3746579885482788
],
[
0.6551070213317871,
0.5,
0.6253420114517212
],
[
0.3448930084705353,
0.5,
0.3746579885482788
],
[
0.15510700643062592,
0,
0.6253420114517212
],
[
0.645018994808197,
0.5,
0.022068999707698822
],
[
0.5418040156364441,
0,
0.23254700005054474
],
[
0.9581959843635559,
0.5,
0.7674530148506165
],
[
0.854981005191803,
0,
0.977931022644043
],
[
0.14501899480819702,
0,
0.022068999707698822
],
[
0.0418040007352829,
0.5,
0.23254700005054474
],
[
0.4581960141658783,
0,
0.7674530148506165
],
[
0.354981005191803,
0.5,
0.977931022644043
]
] |
{
"a": 12.585113525390625,
"b": 3.5774359703063965,
"c": 8.99264907836914,
"alpha": 90,
"beta": 110.02618408203125,
"gamma": 90
}
| 12
|
SrMg2
|
hard_negative
| false
| null | 0
| 0.120695
| 0.030534
| true
|
[
"metallic"
] | null |
mp-1094317
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.1679176390171051,
0.5,
0.1311204433441162
],
[
0.4672500193119049,
0.5,
0.28704550862312317
],
[
0.0327499695122242,
0,
0.7129544615745544
],
[
0.3320823609828949,
0,
0.8688795566558838
],
[
0.6679176688194275,
0,
0.1311204433441162
],
[
0.9672500491142273,
0,
0.28704550862312317
],
[
0.5327499508857727,
0.5,
0.7129544615745544
],
[
0.8320823311805725,
0.5,
0.8688795566558838
],
[
0.32246652245521545,
0,
0.4629429578781128
],
[
0.17753349244594574,
0.5,
0.5370570421218872
],
[
0.8224664926528931,
0.5,
0.4629429578781128
],
[
0.6775335073471069,
0,
0.5370570421218872
]
] |
{
"a": 14.305588722229004,
"b": 4.014074325561523,
"c": 9.659063339233398,
"alpha": 90,
"beta": 110.91505432128906,
"gamma": 90
}
| 12
|
Sr2Mg
|
hard_negative
| false
| null | 0
| 0.057122
| 0.012041
| true
|
[
"metallic"
] | null |
mp-1094351
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 12
| 2
|
[
[
0.6346020102500916,
0,
0.5219470262527466
],
[
0.8653979897499084,
0.5,
0.4780530035495758
],
[
0.13460199534893036,
0.5,
0.5219470262527466
],
[
0.36539798974990845,
0,
0.4780530035495758
],
[
0.8070200085639954,
0.5,
0.8714640140533447
],
[
0.5372740030288696,
0.5,
0.8364869952201843
],
[
0.9627259969711304,
0,
0.16351300477981567
],
[
0.6929799914360046,
0,
0.12853600084781647
],
[
0.30702000856399536,
0,
0.8714640140533447
],
[
0.03727399930357933,
0,
0.8364869952201843
],
[
0.46272599697113037,
0.5,
0.16351300477981567
],
[
0.19298000633716583,
0.5,
0.12853600084781647
]
] |
{
"a": 10.847517967224121,
"b": 2.9003779888153076,
"c": 7.4359049797058105,
"alpha": 90,
"beta": 105.62892150878906,
"gamma": 90
}
| 12
|
MgTi2
|
hard_negative
| false
| null | 0
| 0.071795
| 0.071795
| true
|
[
"metallic"
] | null |
mp-1094369
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22
] | 12
| 2
|
[
[
0.6417319774627686,
0.5,
0.023132000118494034
],
[
0.5294280052185059,
0,
0.3119859993457794
],
[
0.9705719947814941,
0.5,
0.6880139708518982
],
[
0.8582680225372314,
0,
0.9768679738044739
],
[
0.14173200726509094,
0,
0.023132000118494034
],
[
0.02942799963057041,
0.5,
0.3119859993457794
],
[
0.47057199478149414,
0,
0.6880139708518982
],
[
0.35826799273490906,
0.5,
0.9768679738044739
],
[
0.7985360026359558,
0,
0.3808319866657257
],
[
0.7014639973640442,
0.5,
0.6191679835319519
],
[
0.2985360026359558,
0.5,
0.3808319866657257
],
[
0.2014639973640442,
0,
0.6191679835319519
]
] |
{
"a": 11.54659366607666,
"b": 2.96012806892395,
"c": 7.336381435394287,
"alpha": 90,
"beta": 102.91259002685547,
"gamma": 90
}
| 12
|
Mg2Ti
|
hard_negative
| false
| null | 0
| 0.155161
| 0.155161
| true
|
[
"metallic"
] | null |
mp-1094408
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8106669783592224,
0,
0.3603360056877136
],
[
0.6893330216407776,
0.5,
0.6396639943122864
],
[
0.3106670081615448,
0.5,
0.3603360056877136
],
[
0.1893330067396164,
0,
0.6396639943122864
],
[
0.634477972984314,
0.5,
0.02359900064766407
],
[
0.5306730270385742,
0,
0.2967190146446228
],
[
0.9693269729614258,
0.5,
0.7032809853553772
],
[
0.865522027015686,
0,
0.9764009714126587
],
[
0.13447800278663635,
0,
0.02359900064766407
],
[
0.03067299909889698,
0.5,
0.2967190146446228
],
[
0.46932700276374817,
0,
0.7032809853553772
],
[
0.36552199721336365,
0.5,
0.9764009714126587
]
] |
{
"a": 12.809253692626953,
"b": 3.3070480823516846,
"c": 7.822972297668457,
"alpha": 90,
"beta": 105.31298828125,
"gamma": 90
}
| 12
|
YMg2
|
hard_negative
| false
| null | 0
| 0.10938
| 0.046256
| true
|
[
"metallic"
] | null |
mp-1094419
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8064810633659363,
0.5,
0.8643850088119507
],
[
0.5191678404808044,
0.5,
0.7808207869529724
],
[
0.9808321595191956,
0,
0.2191791832447052
],
[
0.6935189366340637,
0,
0.13561497628688812
],
[
0.3064810633659363,
0,
0.8643850088119507
],
[
0.019167829304933548,
0,
0.7808207869529724
],
[
0.48083215951919556,
0.5,
0.2191791832447052
],
[
0.19351895153522491,
0.5,
0.13561497628688812
],
[
0.6491788625717163,
0,
0.535900354385376
],
[
0.8508211374282837,
0.5,
0.464099645614624
],
[
0.14917883276939392,
0.5,
0.535900354385376
],
[
0.3508211672306061,
0,
0.464099645614624
]
] |
{
"a": 13.128999710083008,
"b": 3.643132448196411,
"c": 7.8417558670043945,
"alpha": 90,
"beta": 105.39338684082031,
"gamma": 90
}
| 12
|
Y2Mg
|
hard_negative
| false
| null | 0
| 0.06848
| 0.018895
| true
|
[
"metallic"
] | null |
mp-1094432
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30
] | 12
| 2
|
[
[
0.52565997838974,
0,
0.7946779727935791
],
[
0.97434002161026,
0.5,
0.2053219974040985
],
[
0.02566000074148178,
0.5,
0.7946779727935791
],
[
0.4743399918079376,
0,
0.2053219974040985
],
[
0.8025090098381042,
0,
0.8576459884643555
],
[
0.6476820111274719,
0.5,
0.5313079953193665
],
[
0.8523179888725281,
0,
0.46869200468063354
],
[
0.6974909901618958,
0.5,
0.14235399663448334
],
[
0.30250900983810425,
0.5,
0.8576459884643555
],
[
0.14768199622631073,
0,
0.5313079953193665
],
[
0.3523179888725281,
0.5,
0.46869200468063354
],
[
0.19749100506305695,
0,
0.14235399663448334
]
] |
{
"a": 10.639289855957031,
"b": 2.945225954055786,
"c": 6.638134479522705,
"alpha": 90,
"beta": 104.76941680908203,
"gamma": 90
}
| 12
|
MgZn2
|
hard_negative
| false
| null | 0
| 0.105723
| -0.024907
| true
|
[
"metallic"
] | null |
mp-1094452
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.379366010427475,
0.5,
0.19787800312042236
],
[
0.12063399702310562,
0,
0.8021219968795776
],
[
0.8793659806251526,
0,
0.19787800312042236
],
[
0.6206340193748474,
0.5,
0.8021219968795776
],
[
0.1324390023946762,
0.5,
0.3031100034713745
],
[
0.367561012506485,
0,
0.6968899965286255
],
[
0.6324390172958374,
0,
0.3031100034713745
],
[
0.8675609827041626,
0.5,
0.6968899965286255
]
] |
{
"a": 12.441422462463379,
"b": 3.459536075592041,
"c": 5.758569717407227,
"alpha": 90,
"beta": 114.385986328125,
"gamma": 90
}
| 12
|
YMg
|
hard_negative
| false
| null | 0
| 0.08599
| 0.011612
| true
|
[
"metallic"
] | null |
mp-1094458
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30
] | 12
| 2
|
[
[
0.8013650178909302,
0.5,
0.8445320129394531
],
[
0.5252640247344971,
0.5,
0.7814080119132996
],
[
0.9747359752655029,
0,
0.21859200298786163
],
[
0.6986349821090698,
0,
0.15546800196170807
],
[
0.3013649880886078,
0,
0.8445320129394531
],
[
0.02526400052011013,
0,
0.7814080119132996
],
[
0.4747360050678253,
0.5,
0.21859200298786163
],
[
0.19863499701023102,
0.5,
0.15546800196170807
],
[
0.6415500044822693,
0,
0.525638997554779
],
[
0.8584499955177307,
0.5,
0.47436100244522095
],
[
0.1415500044822693,
0.5,
0.525638997554779
],
[
0.3584499955177307,
0,
0.47436100244522095
]
] |
{
"a": 11.601555824279785,
"b": 3.0637640953063965,
"c": 7.000765800476074,
"alpha": 90,
"beta": 105.88175964355469,
"gamma": 90
}
| 12
|
Mg2Zn
|
hard_negative
| false
| null | 0
| 0.080189
| 0.009353
| true
|
[
"metallic"
] | null |
mp-1094501
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
22,
22,
22,
22
] | 8
| 2
|
[
[
0.12343399971723557,
0.5,
0.9528629779815674
],
[
0.37656599283218384,
0,
0.047136999666690826
],
[
0.6234340071678162,
0,
0.9528629779815674
],
[
0.8765659928321838,
0.5,
0.047136999666690826
],
[
0.36734700202941895,
0.5,
0.5430439710617065
],
[
0.13265299797058105,
0,
0.45695599913597107
],
[
0.867347002029419,
0,
0.5430439710617065
],
[
0.632652997970581,
0.5,
0.45695599913597107
]
] |
{
"a": 10.496419906616211,
"b": 2.989593982696533,
"c": 5.325833797454834,
"alpha": 90,
"beta": 113.74620056152344,
"gamma": 90
}
| 12
|
MgTi
|
hard_negative
| false
| null | 0
| 0.176343
| 0.176343
| true
|
[
"metallic"
] | null |
mp-1094505
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.3922463655471802,
0.5,
0.17793504893779755
],
[
0.10775361955165863,
0,
0.8220649361610413
],
[
0.8922463655471802,
0,
0.17793504893779755
],
[
0.6077536344528198,
0.5,
0.8220649361610413
],
[
0.14654751121997833,
0.5,
0.34174689650535583
],
[
0.35345250368118286,
0,
0.6582531332969666
],
[
0.6465474963188171,
0,
0.34174689650535583
],
[
0.8534525036811829,
0.5,
0.6582531332969666
]
] |
{
"a": 10.238740921020508,
"b": 3.0231263637542725,
"c": 4.831656455993652,
"alpha": 90,
"beta": 109.07270050048828,
"gamma": 90
}
| 12
|
MgZn
|
hard_negative
| false
| null | 0
| 0.071226
| -0.035028
| true
|
[
"metallic"
] | null |
mp-1094527
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
51,
51,
51,
51,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.6337500214576721,
0,
0.5062440037727356
],
[
0.8662499785423279,
0.5,
0.4937559962272644
],
[
0.13375000655651093,
0.5,
0.5062440037727356
],
[
0.36625000834465027,
0,
0.4937559962272644
],
[
0.7745680212974548,
0.5,
0.7949709892272949
],
[
0.5305650234222412,
0.5,
0.7764800190925598
],
[
0.9694349765777588,
0,
0.22351999580860138
],
[
0.7254319787025452,
0,
0.20502899587154388
],
[
0.27456799149513245,
0,
0.7949709892272949
],
[
0.03056499920785427,
0,
0.7764800190925598
],
[
0.4694350063800812,
0.5,
0.22351999580860138
],
[
0.22543199360370636,
0.5,
0.20502899587154388
]
] |
{
"a": 12.568982124328613,
"b": 3.2175259590148926,
"c": 8.333266258239746,
"alpha": 90,
"beta": 106.09437561035156,
"gamma": 90
}
| 12
|
MgSb2
|
hard_negative
| false
| null | 0
| 0.11734
| -0.120511
| true
|
[
"metallic"
] | null |
mp-1094553
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.36549100279808044,
0.5,
0.9626479744911194
],
[
0.4484429955482483,
0,
0.6768990159034729
],
[
0.05155700072646141,
0.5,
0.3231010138988495
],
[
0.13450899720191956,
0,
0.037351999431848526
],
[
0.8654909729957581,
0,
0.9626479744911194
],
[
0.9484429955482483,
0.5,
0.6768990159034729
],
[
0.5515570044517517,
0,
0.3231010138988495
],
[
0.6345090270042419,
0.5,
0.037351999431848526
],
[
0.17691299319267273,
0,
0.6793190240859985
],
[
0.32308700680732727,
0.5,
0.32068100571632385
],
[
0.6769130229949951,
0.5,
0.6793190240859985
],
[
0.8230869770050049,
0,
0.32068100571632385
]
] |
{
"a": 11.746983528137207,
"b": 3.6563680171966553,
"c": 7.508101940155029,
"alpha": 90,
"beta": 113.77838134765625,
"gamma": 90
}
| 12
|
Mg2Sb
|
hard_negative
| false
| null | 0
| 0.160505
| -0.196272
| true
|
[
"metallic"
] | null |
mp-1094565
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.8781489729881287,
0.5,
0.71076500415802
],
[
0.6218510270118713,
0,
0.28923499584198
],
[
0.37814900279045105,
0,
0.71076500415802
],
[
0.12185099720954895,
0.5,
0.28923499584198
],
[
0.6220380067825317,
0.5,
0.7810590267181396
],
[
0.8779619932174683,
0,
0.21894100308418274
],
[
0.12203799933195114,
0,
0.7810590267181396
],
[
0.37796199321746826,
0.5,
0.21894100308418274
]
] |
{
"a": 11.490041732788086,
"b": 3.201659917831421,
"c": 5.44657564163208,
"alpha": 90,
"beta": 96.28258514404297,
"gamma": 90
}
| 12
|
MgSb
|
hard_negative
| false
| null | 0
| 0.131609
| -0.225167
| true
|
[
"metallic"
] | null |
mp-1094568
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.12518100440502167,
0.5,
0.2915950119495392
],
[
0.3748190104961395,
0,
0.7084050178527832
],
[
0.6251810193061829,
0,
0.2915950119495392
],
[
0.8748189806938171,
0.5,
0.7084050178527832
],
[
0.37632301449775696,
0.5,
0.20651699602603912
],
[
0.12367700040340424,
0,
0.7934830188751221
],
[
0.8763229846954346,
0,
0.20651699602603912
],
[
0.6236770153045654,
0.5,
0.7934830188751221
]
] |
{
"a": 11.394149780273438,
"b": 3.0881800651550293,
"c": 5.355206489562988,
"alpha": 90,
"beta": 117.18156433105469,
"gamma": 90
}
| 12
|
LiMg
|
hard_negative
| true
| 4
| 0
| 0.020893
| -0.03132
| true
|
[
"li",
"metallic"
] | null |
mp-1094600
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.5277310013771057,
0,
0.8047249913215637
],
[
0.9722689986228943,
0.5,
0.19527499377727509
],
[
0.027730999514460564,
0.5,
0.8047249913215637
],
[
0.4722689986228943,
0,
0.19527499377727509
],
[
0.8082489967346191,
0,
0.8643919825553894
],
[
0.6386929750442505,
0.5,
0.5288680195808411
],
[
0.8613070249557495,
0,
0.4711320102214813
],
[
0.6917510032653809,
0.5,
0.1356080025434494
],
[
0.30824899673461914,
0.5,
0.8643919825553894
],
[
0.13869300484657288,
0,
0.5288680195808411
],
[
0.3613069951534271,
0.5,
0.4711320102214813
],
[
0.19175100326538086,
0,
0.1356080025434494
]
] |
{
"a": 11.32742977142334,
"b": 3.2030460834503174,
"c": 7.377048969268799,
"alpha": 90,
"beta": 105.29138946533203,
"gamma": 90
}
| 12
|
LiMg2
|
hard_negative
| true
| 4
| 0
| 0.027993
| -0.027758
| true
|
[
"li",
"metallic"
] | null |
mp-1094601
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.806941032409668,
0,
0.3635852336883545
],
[
0.6421265006065369,
0.5,
0.03349824994802475
],
[
0.8578734993934631,
0,
0.966501772403717
],
[
0.693058967590332,
0.5,
0.6364147663116455
],
[
0.30694103240966797,
0.5,
0.3635852336883545
],
[
0.14212651550769806,
0,
0.03349824994802475
],
[
0.35787349939346313,
0.5,
0.966501772403717
],
[
0.19305896759033203,
0,
0.6364147663116455
],
[
0.5248088240623474,
0,
0.29684725403785706
],
[
0.9751911759376526,
0.5,
0.7031527757644653
],
[
0.024808809161186218,
0.5,
0.29684725403785706
],
[
0.4751911759376526,
0,
0.7031527757644653
]
] |
{
"a": 11.28778076171875,
"b": 3.1084699630737305,
"c": 7.279644966125488,
"alpha": 90,
"beta": 106.60836029052734,
"gamma": 90
}
| 12
|
Li2Mg
|
hard_negative
| true
| 8
| 0
| 0.011002
| -0.023807
| true
|
[
"li",
"metallic"
] | null |
mp-1094619
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31
] | 12
| 2
|
[
[
0.3575429916381836,
0.5,
0.9626910090446472
],
[
0.46736401319503784,
0,
0.6804500222206116
],
[
0.03263600170612335,
0.5,
0.3195500075817108
],
[
0.1424569934606552,
0,
0.03730899840593338
],
[
0.8575429916381836,
0,
0.9626910090446472
],
[
0.9673640131950378,
0.5,
0.6804500222206116
],
[
0.5326359868049622,
0,
0.3195500075817108
],
[
0.6424570083618164,
0.5,
0.03730899840593338
],
[
0.19208399951457977,
0,
0.6472730040550232
],
[
0.30791598558425903,
0.5,
0.3527269959449768
],
[
0.692084014415741,
0.5,
0.6472730040550232
],
[
0.807915985584259,
0,
0.3527269959449768
]
] |
{
"a": 11.334708213806152,
"b": 3.0572540760040283,
"c": 7.634950637817383,
"alpha": 90,
"beta": 110.27471160888672,
"gamma": 90
}
| 12
|
Mg2Ga
|
hard_negative
| false
| null | 0
| 0.072897
| -0.043764
| true
|
[
"metallic"
] | null |
mp-1094621
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.12230399996042252,
0.5,
0.2895070016384125
],
[
0.3776960074901581,
0,
0.7104930281639099
],
[
0.6223040223121643,
0,
0.2895070016384125
],
[
0.8776959776878357,
0.5,
0.7104930281639099
],
[
0.37442201375961304,
0.5,
0.21077899634838104
],
[
0.12557800114154816,
0,
0.7892209887504578
],
[
0.874422013759613,
0,
0.21077899634838104
],
[
0.625577986240387,
0.5,
0.7892209887504578
]
] |
{
"a": 11.17339038848877,
"b": 2.964898109436035,
"c": 5.0787858963012695,
"alpha": 90,
"beta": 112.20524597167969,
"gamma": 90
}
| 12
|
MgGa
|
hard_negative
| false
| null | 0
| 0.046648
| -0.086575
| true
|
[
"metallic"
] | null |
mp-1094624
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31
] | 12
| 2
|
[
[
0.8111950159072876,
0,
0.35252299904823303
],
[
0.6888049840927124,
0.5,
0.6474769711494446
],
[
0.3111949861049652,
0.5,
0.35252299904823303
],
[
0.1888049989938736,
0,
0.6474769711494446
],
[
0.6341000199317932,
0.5,
0.025954000651836395
],
[
0.5267999768257141,
0,
0.29613199830055237
],
[
0.9732000231742859,
0.5,
0.7038679718971252
],
[
0.8658999800682068,
0,
0.974045991897583
],
[
0.13410000503063202,
0,
0.025954000651836395
],
[
0.026799999177455902,
0.5,
0.29613199830055237
],
[
0.4731999933719635,
0,
0.7038679718971252
],
[
0.3659000098705292,
0.5,
0.974045991897583
]
] |
{
"a": 10.761292457580566,
"b": 3.1792540550231934,
"c": 7.227689266204834,
"alpha": 90,
"beta": 109.49327850341797,
"gamma": 90
}
| 12
|
MgGa2
|
hard_negative
| false
| null | 0
| 0.067186
| -0.052389
| true
|
[
"metallic"
] | null |
mp-1095187
|
[
"O",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.33699101209640503,
0.5,
0.15463100373744965
],
[
0.16300900280475616,
0,
0.8453689813613892
],
[
0.15963399410247803,
0.5,
0.3577199876308441
],
[
0.340366005897522,
0,
0.6422799825668335
],
[
0.836991012096405,
0,
0.15463100373744965
],
[
0.663008987903595,
0.5,
0.8453689813613892
],
[
0.659633994102478,
0,
0.3577199876308441
],
[
0.840366005897522,
0.5,
0.6422799825668335
],
[
0.3614889979362488,
0.5,
0.44651898741722107
],
[
0.13851100206375122,
0,
0.5534809827804565
],
[
0.3102239966392517,
0.5,
0.846792995929718
],
[
0.1897760033607483,
0,
0.15320700407028198
],
[
0.02624399960041046,
0.5,
0.7937920093536377
],
[
0.47375598549842834,
0,
0.2062080055475235
],
[
0.8614889979362488,
0,
0.44651898741722107
],
[
0.6385110020637512,
0.5,
0.5534809827804565
],
[
0.8102239966392517,
0,
0.846792995929718
],
[
0.6897760033607483,
0.5,
0.15320700407028198
],
[
0.5262439846992493,
0,
0.7937920093536377
],
[
0.9737560153007507,
0.5,
0.2062080055475235
]
] |
{
"a": 11.83099365234375,
"b": 2.8713901042938232,
"c": 7.586874961853027,
"alpha": 90,
"beta": 112.33091735839844,
"gamma": 90
}
| 12
|
Nb2O3
|
hard_negative
| false
| null | 0
| 0.081069
| -2.572572
| true
|
[
"oxide",
"metallic"
] | null |
mp-1095275
|
[
"P",
"Ge"
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24
| 2
|
[
[
0.8690159916877747,
0.5,
0.07798062264919281
],
[
0.6309840083122253,
0,
0.922019362449646
],
[
0.7580519914627075,
0.5,
0.20845229923725128
],
[
0.7419480085372925,
0,
0.7915477156639099
],
[
0.9309130311012268,
0,
0.40545177459716797
],
[
0.5690869688987732,
0.5,
0.594548225402832
],
[
0.36901599168777466,
0,
0.07798062264919281
],
[
0.13098400831222534,
0.5,
0.922019362449646
],
[
0.2580519914627075,
0,
0.20845229923725128
],
[
0.24194800853729248,
0.5,
0.7915477156639099
],
[
0.4309130311012268,
0.5,
0.40545177459716797
],
[
0.0690869688987732,
0,
0.594548225402832
],
[
0.9586244821548462,
0,
0.1739407330751419
],
[
0.5413755178451538,
0.5,
0.8260592818260193
],
[
0.663232684135437,
0,
0.1760871559381485
],
[
0.836767315864563,
0.5,
0.8239128589630127
],
[
0.8481516242027283,
0.5,
0.4461556673049927
],
[
0.6518483757972717,
0,
0.5538443326950073
],
[
0.4586245119571686,
0.5,
0.1739407330751419
],
[
0.04137549176812172,
0,
0.8260592818260193
],
[
0.1632327139377594,
0.5,
0.1760871559381485
],
[
0.3367672860622406,
0,
0.8239128589630127
],
[
0.34815162420272827,
0,
0.4461556673049927
],
[
0.15184837579727173,
0.5,
0.5538443326950073
]
] |
{
"a": 16.22011947631836,
"b": 3.633172035217285,
"c": 9.564897537231445,
"alpha": 90,
"beta": 106.18283081054688,
"gamma": 90
}
| 12
|
GeP
|
general_inorganic
| false
| null | 0.4889
| 0
| -0.00971
| false
| null | null |
mp-1095302
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24
| 2
|
[
[
0.30421072244644165,
0,
0.9121213555335999
],
[
0.6957892775535583,
0,
0.08787863701581955
],
[
0.11397530138492584,
0.5,
0.40488961338996887
],
[
0.8860247135162354,
0.5,
0.5951103568077087
],
[
0.8042107224464417,
0.5,
0.9121213555335999
],
[
0.19578927755355835,
0.5,
0.08787863701581955
],
[
0.6139752864837646,
0,
0.40488961338996887
],
[
0.38602471351623535,
0,
0.5951103568077087
],
[
0.9640144109725952,
0,
0.05817370116710663
],
[
0.03598558157682419,
0,
0.9418262839317322
],
[
0.08557809889316559,
0,
0.5476852655410767
],
[
0.9144219160079956,
0,
0.45231470465660095
],
[
0.8427438735961914,
0.5,
0.15907754004001617
],
[
0.1572561413049698,
0.5,
0.840922474861145
],
[
0.2922244966030121,
0.5,
0.6546640396118164
],
[
0.7077754735946655,
0.5,
0.345335990190506
],
[
0.4640144109725952,
0.5,
0.05817370116710663
],
[
0.5359855890274048,
0.5,
0.9418262839317322
],
[
0.5855780839920044,
0.5,
0.5476852655410767
],
[
0.4144218862056732,
0.5,
0.45231470465660095
],
[
0.3427438735961914,
0,
0.15907754004001617
],
[
0.6572561264038086,
0,
0.840922474861145
],
[
0.7922245264053345,
0,
0.6546640396118164
],
[
0.20777548849582672,
0,
0.345335990190506
]
] |
{
"a": 16.794832229614258,
"b": 4.192490577697754,
"c": 12.384333610534668,
"alpha": 90,
"beta": 127.03250122070312,
"gamma": 90
}
| 12
|
BiSe2
|
general_inorganic
| false
| null | 0.6721
| 0.021139
| -0.340592
| false
| null | null |
mp-1095382
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.8054159879684448,
0.5,
0.18410100042819977
],
[
0.6945840120315552,
0,
0.8158990144729614
],
[
0.6106380224227905,
0.5,
0.4153069853782654
],
[
0.8893619775772095,
0,
0.5846930146217346
],
[
0.5,
0.5,
0
],
[
0.3054159879684448,
0,
0.18410100042819977
],
[
0.19458399713039398,
0.5,
0.8158990144729614
],
[
0.11063800007104874,
0,
0.4153069853782654
],
[
0.38936200737953186,
0.5,
0.5846930146217346
],
[
0.5393800139427185,
0.5,
0.7863010168075562
],
[
0.9606199860572815,
0,
0.21369899809360504
],
[
0.7627189755439758,
0.5,
0.635549008846283
],
[
0.7372810244560242,
0,
0.36445099115371704
],
[
0.8470079898834229,
0.5,
0.9482970237731934
],
[
0.6529920101165771,
0,
0.05170299857854843
],
[
0,
0.5,
0.5
],
[
0.03937999904155731,
0,
0.7863010168075562
],
[
0.4606199860572815,
0.5,
0.21369899809360504
],
[
0.2627190053462982,
0,
0.635549008846283
],
[
0.23728099465370178,
0.5,
0.36445099115371704
],
[
0.34700798988342285,
0,
0.9482970237731934
],
[
0.15299199521541595,
0.5,
0.05170299857854843
],
[
0.5,
0,
0.5
]
] |
{
"a": 9.747841835021973,
"b": 2.9142398834228516,
"c": 8.883098602294922,
"alpha": 90,
"beta": 105.25797271728516,
"gamma": 90
}
| 12
|
Fe5O7
|
hard_negative
| false
| null | 0
| 0.169525
| -1.499971
| true
|
[
"oxide",
"metallic"
] | null |
mp-1095508
|
[
"S",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.11141936480998993,
0,
0.42147573828697205
],
[
0.3885806202888489,
0.5,
0.5785242319107056
],
[
0.30010631680488586,
0,
0.1875477433204651
],
[
0.19989369809627533,
0.5,
0.8124522566795349
],
[
0.5,
0.5,
0
],
[
0.6114193797111511,
0.5,
0.42147573828697205
],
[
0.8885806202888489,
0,
0.5785242319107056
],
[
0.8001062870025635,
0.5,
0.1875477433204651
],
[
0.6998937129974365,
0,
0.8124522566795349
],
[
0,
0.5,
0.5
],
[
0.1588696837425232,
0.5,
0.05133496969938278
],
[
0.3411303162574768,
0,
0.9486650228500366
],
[
0.45879584550857544,
0.5,
0.21478022634983063
],
[
0.04120413959026337,
0,
0.7852197885513306
],
[
0.2589576542377472,
0,
0.6470388174057007
],
[
0.2410423457622528,
0.5,
0.3529612123966217
],
[
0.5,
0,
0.5
],
[
0.6588696837425232,
0,
0.05133496969938278
],
[
0.8411303162574768,
0.5,
0.9486650228500366
],
[
0.9587958455085754,
0,
0.21478022634983063
],
[
0.5412041544914246,
0.5,
0.7852197885513306
],
[
0.7589576244354248,
0.5,
0.6470388174057007
],
[
0.7410423755645752,
0,
0.3529612123966217
]
] |
{
"a": 12.666142463684082,
"b": 3.7531964778900146,
"c": 11.486517906188965,
"alpha": 90,
"beta": 104.56439971923828,
"gamma": 90
}
| 12
|
Er5S7
|
hard_negative
| false
| null | 0
| 0
| -2.357648
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1095567
|
[
"Mn",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
[
0.33059000968933105,
0,
0.9384530186653137
],
[
0.669409990310669,
0,
0.06154699996113777
],
[
0.6657059788703918,
0,
0.43651100993156433
],
[
0.33429399132728577,
0,
0.5634890198707581
],
[
0.830590009689331,
0.5,
0.9384530186653137
],
[
0.16941000521183014,
0.5,
0.06154699996113777
],
[
0.16570599377155304,
0.5,
0.43651100993156433
],
[
0.8342940211296082,
0.5,
0.5634890198707581
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8319979906082153,
0,
0.7545440196990967
],
[
0.16800199449062347,
0,
0.24545599520206451
],
[
0.41531801223754883,
0.25527098774909973,
0.25563499331474304
],
[
0.41531801223754883,
0.7447289824485779,
0.25563499331474304
],
[
0.5846819877624512,
0.7447289824485779,
0.7443649768829346
],
[
0.5846819877624512,
0.25527098774909973,
0.7443649768829346
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.33199799060821533,
0.5,
0.7545440196990967
],
[
0.6680020093917847,
0.5,
0.24545599520206451
],
[
0.9153180122375488,
0.7552710175514221,
0.25563499331474304
],
[
0.9153180122375488,
0.24472899734973907,
0.25563499331474304
],
[
0.08468200266361237,
0.24472899734973907,
0.7443649768829346
],
[
0.08468200266361237,
0.7552710175514221,
0.7443649768829346
]
] |
{
"a": 8.721134185791016,
"b": 5.265100002288818,
"c": 8.342649459838867,
"alpha": 90,
"beta": 93.74137878417969,
"gamma": 90
}
| 12
|
ErMn2
|
hard_negative
| false
| null | 0
| 0.06738
| -0.061921
| true
|
[
"metallic"
] | null |
mp-1095641
|
[
"S",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.11169147491455078,
0,
0.42133277654647827
],
[
0.3883085250854492,
0.5,
0.5786672234535217
],
[
0.3005037307739258,
0,
0.1883985698223114
],
[
0.1994962841272354,
0.5,
0.8116014003753662
],
[
0.5,
0.5,
0
],
[
0.6116914749145508,
0.5,
0.42133277654647827
],
[
0.8883085250854492,
0,
0.5786672234535217
],
[
0.8005037307739258,
0.5,
0.1883985698223114
],
[
0.6994962692260742,
0,
0.8116014003753662
],
[
0,
0.5,
0.5
],
[
0.1590658724308014,
0.5,
0.05115132033824921
],
[
0.3409341275691986,
0,
0.9488486647605896
],
[
0.4585720896720886,
0.5,
0.2150503247976303
],
[
0.04142792150378227,
0,
0.7849496603012085
],
[
0.2593309283256531,
0,
0.6475474238395691
],
[
0.24066905677318573,
0.5,
0.3524526059627533
],
[
0.5,
0,
0.5
],
[
0.659065842628479,
0,
0.05115132033824921
],
[
0.840934157371521,
0.5,
0.9488486647605896
],
[
0.9585720896720886,
0,
0.2150503247976303
],
[
0.5414279103279114,
0.5,
0.7849496603012085
],
[
0.7593309283256531,
0.5,
0.6475474238395691
],
[
0.7406690716743469,
0,
0.3524526059627533
]
] |
{
"a": 12.885734558105469,
"b": 3.818376302719116,
"c": 11.627578735351562,
"alpha": 90,
"beta": 104.72455596923828,
"gamma": 90
}
| 12
|
Tb5S7
|
hard_negative
| false
| null | 0
| 0
| -2.386664
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1096769
|
[
"Cl",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 28
| 2
|
[
[
0,
0,
0
],
[
0.8749169707298279,
0.5,
0.12554800510406494
],
[
0.7476969957351685,
0,
0.2519640028476715
],
[
0,
0.5,
0.5
],
[
0.7523030042648315,
0.5,
0.7480360269546509
],
[
0.6250830292701721,
0,
0.8744519948959351
],
[
0.5,
0.5,
0
],
[
0.37491700053215027,
0,
0.12554800510406494
],
[
0.24769699573516846,
0.5,
0.2519640028476715
],
[
0.5,
0,
0.5
],
[
0.25230300426483154,
0,
0.7480360269546509
],
[
0.12508299946784973,
0.5,
0.8744519948959351
],
[
0.6875870227813721,
0.5,
0.06308300048112869
],
[
0.5590919852256775,
0,
0.16545000672340393
],
[
0.9385929703712463,
0,
0.32065701484680176
],
[
0.8071420192718506,
0.5,
0.40894201397895813
],
[
0.6928579807281494,
0,
0.5910580158233643
],
[
0.5614070296287537,
0.5,
0.6793429851531982
],
[
0.9409080147743225,
0.5,
0.8345500230789185
],
[
0.8124129772186279,
0,
0.9369170069694519
],
[
0.18758699297904968,
0,
0.06308300048112869
],
[
0.059092000126838684,
0.5,
0.16545000672340393
],
[
0.4385930001735687,
0.5,
0.32065701484680176
],
[
0.3071419894695282,
0,
0.40894201397895813
],
[
0.1928579956293106,
0.5,
0.5910580158233643
],
[
0.061406999826431274,
0,
0.6793429851531982
],
[
0.4409080147743225,
0,
0.8345500230789185
],
[
0.3124130070209503,
0.5,
0.9369170069694519
]
] |
{
"a": 23.0327091217041,
"b": 3.5059540271759033,
"c": 6.091645240783691,
"alpha": 90,
"beta": 93.75996398925781,
"gamma": 90
}
| 12
|
Ni3Cl4
|
hard_negative
| false
| null | 0
| 0.267041
| -0.575958
| true
|
[
"halide",
"metallic"
] | null |
mp-1096803
|
[
"O",
"Mg"
] |
[
12,
12,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.8131160140037537,
0.5,
0.20494599640369415
],
[
0.6868839859962463,
0,
0.795054018497467
],
[
0.31311601400375366,
0,
0.20494599640369415
],
[
0.18688400089740753,
0.5,
0.795054018497467
]
] |
{
"a": 6.117216110229492,
"b": 3.0932400226593018,
"c": 3.9354097843170166,
"alpha": 90,
"beta": 94.93497467041016,
"gamma": 90
}
| 12
|
MgO2
|
hard_negative
| false
| null | 0
| 0.540429
| -1.485111
| true
|
[
"oxide",
"metallic"
] | null |
mp-1096898
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30
| 2
|
[
[
0.8726379871368408,
0,
0.7370190024375916
],
[
0.6273620128631592,
0.5,
0.26298099756240845
],
[
0.6683750152587891,
0.5,
0.9500799775123596
],
[
0.8316249847412109,
0,
0.04992000013589859
],
[
0.6986050009727478,
0.5,
0.6093599796295166
],
[
0.8013949990272522,
0,
0.390639990568161
],
[
0.5429220199584961,
0,
0.6589869856834412
],
[
0.9570779800415039,
0.5,
0.34101301431655884
],
[
0,
0.5,
0
],
[
0.3726379871368408,
0.5,
0.7370190024375916
],
[
0.12736199796199799,
0,
0.26298099756240845
],
[
0.16837500035762787,
0,
0.9500799775123596
],
[
0.3316250145435333,
0.5,
0.04992000013589859
],
[
0.1986050009727478,
0,
0.6093599796295166
],
[
0.3013949990272522,
0.5,
0.390639990568161
],
[
0.0429220013320446,
0.5,
0.6589869856834412
],
[
0.4570780098438263,
0,
0.34101301431655884
],
[
0.5,
0,
0
],
[
0.8852599859237671,
0.5,
0.5370230078697205
],
[
0.6147400140762329,
0,
0.46297699213027954
],
[
0.7906410098075867,
0.5,
0.8481199741363525
],
[
0.7093589901924133,
0,
0.15187999606132507
],
[
0.5250369906425476,
0.5,
0.8273929953575134
],
[
0.9749630093574524,
0,
0.17260700464248657
],
[
0.3852599859237671,
0,
0.5370230078697205
],
[
0.11473999917507172,
0.5,
0.46297699213027954
],
[
0.29064100980758667,
0,
0.8481199741363525
],
[
0.20935900509357452,
0.5,
0.15187999606132507
],
[
0.025036999955773354,
0,
0.8273929953575134
],
[
0.4749630093574524,
0.5,
0.17260700464248657
]
] |
{
"a": 13.45970630645752,
"b": 2.7269699573516846,
"c": 7.570042610168457,
"alpha": 90,
"beta": 102.07508087158203,
"gamma": 90
}
| 12
|
Cr3N2
|
hard_negative
| false
| null | 0
| 0.064681
| -0.534668
| true
|
[
"metallic"
] | null |
mp-1096906
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 96
| 2
|
[
[
0.9878339767456055,
0.3870689868927002,
0.6977450251579285
],
[
0.9878339767456055,
0.6129310131072998,
0.6977450251579285
],
[
0.012165999971330166,
0.6129310131072998,
0.3022550046443939
],
[
0.012165999971330166,
0.3870689868927002,
0.3022550046443939
],
[
0.14790299534797668,
0.3864549994468689,
0.9025980234146118
],
[
0.14790299534797668,
0.6135450005531311,
0.9025980234146118
],
[
0.8520969748497009,
0.6135450005531311,
0.09740199893712997
],
[
0.8520969748497009,
0.3864549994468689,
0.09740199893712997
],
[
0.7504069805145264,
0.38789498805999756,
0.37607499957084656
],
[
0.7504069805145264,
0.6121050119400024,
0.37607499957084656
],
[
0.24959300458431244,
0.6121050119400024,
0.623924970626831
],
[
0.24959300458431244,
0.38789498805999756,
0.623924970626831
],
[
0.8391860127449036,
0.2964029908180237,
0.7274680137634277
],
[
0.8391860127449036,
0.7035970091819763,
0.7274680137634277
],
[
0.16081400215625763,
0.7035970091819763,
0.27253198623657227
],
[
0.16081400215625763,
0.2964029908180237,
0.27253198623657227
],
[
0.48783400654792786,
0.8870689868927002,
0.6977450251579285
],
[
0.48783400654792786,
0.11293099820613861,
0.6977450251579285
],
[
0.5121660232543945,
0.11293099820613861,
0.3022550046443939
],
[
0.5121660232543945,
0.8870689868927002,
0.3022550046443939
],
[
0.6479030251502991,
0.8864549994468689,
0.9025980234146118
],
[
0.6479030251502991,
0.1135450005531311,
0.9025980234146118
],
[
0.3520970046520233,
0.1135450005531311,
0.09740199893712997
],
[
0.3520970046520233,
0.8864549994468689,
0.09740199893712997
],
[
0.25040701031684875,
0.8878949880599976,
0.37607499957084656
],
[
0.25040701031684875,
0.11210499703884125,
0.37607499957084656
],
[
0.7495930194854736,
0.11210499703884125,
0.623924970626831
],
[
0.7495930194854736,
0.8878949880599976,
0.623924970626831
],
[
0.33918601274490356,
0.7964029908180237,
0.7274680137634277
],
[
0.33918601274490356,
0.20359699428081512,
0.7274680137634277
],
[
0.6608139872550964,
0.20359699428081512,
0.27253198623657227
],
[
0.6608139872550964,
0.7964029908180237,
0.27253198623657227
],
[
0.06450050324201584,
0.3606114983558655,
0.824524998664856
],
[
0.06450050324201584,
0.6393885016441345,
0.824524998664856
],
[
0.9354994893074036,
0.6393885016441345,
0.17547500133514404
],
[
0.9354994893074036,
0.3606114983558655,
0.17547500133514404
],
[
0.9234089851379395,
0.3149389922618866,
0.7240800261497498
],
[
0.9234089851379395,
0.685060977935791,
0.7240800261497498
],
[
0.07659099996089935,
0.685060977935791,
0.27592000365257263
],
[
0.07659099996089935,
0.3149389922618866,
0.27592000365257263
],
[
0.1755799949169159,
0.3233950138092041,
0.08044800162315369
],
[
0.1755799949169159,
0.6766049861907959,
0.08044800162315369
],
[
0.8244199752807617,
0.6766049861907959,
0.9195520281791687
],
[
0.8244199752807617,
0.3233950138092041,
0.9195520281791687
],
[
0,
0.3721280097961426,
0.5
],
[
0,
0.6278719902038574,
0.5
],
[
0.7918965220451355,
0.3626205027103424,
0.5747860074043274
],
[
0.7918965220451355,
0.63737952709198,
0.5747860074043274
],
[
0.2081034928560257,
0.63737952709198,
0.4252139925956726
],
[
0.2081034928560257,
0.3626205027103424,
0.4252139925956726
],
[
0.19340449571609497,
0.3664174973964691,
0.7509999871253967
],
[
0.19340449571609497,
0.6335824728012085,
0.7509999871253967
],
[
0.806595504283905,
0.6335824728012085,
0.24899999797344208
],
[
0.806595504283905,
0.3664174973964691,
0.24899999797344208
],
[
0.9712160229682922,
0.5,
0.7226009964942932
],
[
0.028783999383449554,
0.5,
0.2773990035057068
],
[
0.18292950093746185,
0.8145514726638794,
0.32086798548698425
],
[
0.18292950093746185,
0.18544849753379822,
0.32086798548698425
],
[
0.817070484161377,
0.18544849753379822,
0.6791319847106934
],
[
0.817070484161377,
0.8145514726638794,
0.6791319847106934
],
[
0.15395499765872955,
0.5,
0.9478510022163391
],
[
0.8460450172424316,
0.5,
0.05214900150895119
],
[
0.7261229753494263,
0.5,
0.3612610101699829
],
[
0.27387699484825134,
0.5,
0.6387389898300171
],
[
0.5645005106925964,
0.8606114983558655,
0.824524998664856
],
[
0.5645005106925964,
0.13938850164413452,
0.824524998664856
],
[
0.43549948930740356,
0.13938850164413452,
0.17547500133514404
],
[
0.43549948930740356,
0.8606114983558655,
0.17547500133514404
],
[
0.42340898513793945,
0.814939022064209,
0.7240800261497498
],
[
0.42340898513793945,
0.1850609928369522,
0.7240800261497498
],
[
0.5765910148620605,
0.1850609928369522,
0.27592000365257263
],
[
0.5765910148620605,
0.814939022064209,
0.27592000365257263
],
[
0.6755800247192383,
0.8233950138092041,
0.08044800162315369
],
[
0.6755800247192383,
0.1766050010919571,
0.08044800162315369
],
[
0.3244200050830841,
0.1766050010919571,
0.9195520281791687
],
[
0.3244200050830841,
0.8233950138092041,
0.9195520281791687
],
[
0.5,
0.8721280097961426,
0.5
],
[
0.5,
0.12787200510501862,
0.5
],
[
0.2918964922428131,
0.86262047290802,
0.5747860074043274
],
[
0.2918964922428131,
0.1373794972896576,
0.5747860074043274
],
[
0.7081034779548645,
0.1373794972896576,
0.4252139925956726
],
[
0.7081034779548645,
0.86262047290802,
0.4252139925956726
],
[
0.693404495716095,
0.8664175271987915,
0.7509999871253967
],
[
0.693404495716095,
0.13358250260353088,
0.7509999871253967
],
[
0.30659550428390503,
0.13358250260353088,
0.24899999797344208
],
[
0.30659550428390503,
0.8664175271987915,
0.24899999797344208
],
[
0.47121599316596985,
0,
0.7226009964942932
],
[
0.5287839770317078,
0,
0.2773990035057068
],
[
0.682929515838623,
0.3145515024662018,
0.32086798548698425
],
[
0.682929515838623,
0.6854485273361206,
0.32086798548698425
],
[
0.31707051396369934,
0.6854485273361206,
0.6791319847106934
],
[
0.31707051396369934,
0.3145515024662018,
0.6791319847106934
],
[
0.6539549827575684,
0,
0.9478510022163391
],
[
0.34604498744010925,
0,
0.05214900150895119
],
[
0.22612300515174866,
0,
0.3612610101699829
],
[
0.7738770246505737,
0,
0.6387389898300171
]
] |
{
"a": 20.182147979736328,
"b": 14.814583778381348,
"c": 8.26778507232666,
"alpha": 90,
"beta": 101.65070343017578,
"gamma": 90
}
| 12
|
CrN2
|
hard_negative
| false
| null | 0
| 0.377968
| -0.12149
| true
|
[
"metallic"
] | null |
mp-1096911
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 132
| 2
|
[
[
0.5,
0.5823259949684143,
0
],
[
0,
0.9176740050315857,
0
],
[
0.694038987159729,
0.6527230143547058,
0.835345983505249
],
[
0.1940390020608902,
0.8472769856452942,
0.835345983505249
],
[
0.805961012840271,
0.8472769856452942,
0.16465400159358978
],
[
0.305961012840271,
0.6527230143547058,
0.16465400159358978
],
[
0.4930430054664612,
0.7287629842758179,
0.7141330242156982
],
[
0.9930430054664612,
0.7712370157241821,
0.7141330242156982
],
[
0.006957000121474266,
0.7712370157241821,
0.28586700558662415
],
[
0.5069569945335388,
0.7287629842758179,
0.28586700558662415
],
[
0.37573400139808655,
0.549127995967865,
0.6322540044784546
],
[
0.8757339715957642,
0.950872004032135,
0.6322540044784546
],
[
0.12426599860191345,
0.950872004032135,
0.3677459955215454
],
[
0.6242660284042358,
0.549127995967865,
0.3677459955215454
],
[
0.19745950400829315,
0.6978805065155029,
0.8158810138702393
],
[
0.6974595189094543,
0.8021194934844971,
0.8158810138702393
],
[
0.30254051089286804,
0.8021194934844971,
0.18411900103092194
],
[
0.8025404810905457,
0.6978805065155029,
0.18411900103092194
],
[
0.1602810025215149,
0.6222519874572754,
0.5242120027542114
],
[
0.6602810025215149,
0.8777480125427246,
0.5242120027542114
],
[
0.3397189974784851,
0.8777480125427246,
0.4757879972457886
],
[
0.8397189974784851,
0.6222519874572754,
0.4757879972457886
],
[
0,
0.0823260024189949,
0
],
[
0.5,
0.4176740050315857,
0
],
[
0.1940390020608902,
0.15272299945354462,
0.835345983505249
],
[
0.694038987159729,
0.3472769856452942,
0.835345983505249
],
[
0.305961012840271,
0.3472769856452942,
0.16465400159358978
],
[
0.805961012840271,
0.15272299945354462,
0.16465400159358978
],
[
0.9930430054664612,
0.22876299917697906,
0.7141330242156982
],
[
0.4930430054664612,
0.27123698592185974,
0.7141330242156982
],
[
0.5069569945335388,
0.27123698592185974,
0.28586700558662415
],
[
0.006957000121474266,
0.22876299917697906,
0.28586700558662415
],
[
0.8757339715957642,
0.04912799969315529,
0.6322540044784546
],
[
0.37573400139808655,
0.450872004032135,
0.6322540044784546
],
[
0.6242660284042358,
0.450872004032135,
0.3677459955215454
],
[
0.12426599860191345,
0.04912799969315529,
0.3677459955215454
],
[
0.6974595189094543,
0.19788050651550293,
0.8158810138702393
],
[
0.19745950400829315,
0.30211949348449707,
0.8158810138702393
],
[
0.8025404810905457,
0.30211949348449707,
0.18411900103092194
],
[
0.30254051089286804,
0.19788050651550293,
0.18411900103092194
],
[
0.6602810025215149,
0.12225200235843658,
0.5242120027542114
],
[
0.1602810025215149,
0.3777480125427246,
0.5242120027542114
],
[
0.8397189974784851,
0.3777480125427246,
0.4757879972457886
],
[
0.3397189974784851,
0.12225200235843658,
0.4757879972457886
],
[
0.42920801043510437,
0.555296003818512,
0.8360700011253357
],
[
0.929207980632782,
0.944703996181488,
0.8360700011253357
],
[
0.07079199701547623,
0.944703996181488,
0.1639299988746643
],
[
0.570792019367218,
0.555296003818512,
0.1639299988746643
],
[
0,
0.6104919910430908,
0.5
],
[
0.5,
0.8895080089569092,
0.5
],
[
0.5,
0.7343159914016724,
0.5
],
[
0,
0.7656840085983276,
0.5
],
[
0.5,
0.5600209832191467,
0.5
],
[
0,
0.9399790167808533,
0.5
],
[
0.7889869809150696,
0.6755380034446716,
0.9897590279579163
],
[
0.28898701071739197,
0.8244619965553284,
0.9897590279579163
],
[
0.7110130190849304,
0.8244619965553284,
0.010240999981760979
],
[
0.21101300418376923,
0.6755380034446716,
0.010240999981760979
],
[
0.2500385046005249,
0.5821934938430786,
0.5929039716720581
],
[
0.7500385046005249,
0.9178065061569214,
0.5929039716720581
],
[
0.2499614953994751,
0.9178065061569214,
0.4070959985256195
],
[
0.7499614953994751,
0.5821934938430786,
0.4070959985256195
],
[
0.5656434893608093,
0.7694864869117737,
0.8009539842605591
],
[
0.06564349681138992,
0.7305135130882263,
0.8009539842605591
],
[
0.9343565106391907,
0.7305135130882263,
0.19904600083827972
],
[
0.4343565106391907,
0.7694864869117737,
0.19904600083827972
],
[
0.6185564994812012,
0.611455500125885,
0.9196609854698181
],
[
0.11855649948120117,
0.888544499874115,
0.9196609854698181
],
[
0.8814435005187988,
0.888544499874115,
0.08033899962902069
],
[
0.38144350051879883,
0.611455500125885,
0.08033899962902069
],
[
0.2179969996213913,
0.6386590003967285,
0.33456799387931824
],
[
0.7179970145225525,
0.8613409996032715,
0.33456799387931824
],
[
0.2820029854774475,
0.8613409996032715,
0.6654319763183594
],
[
0.7820029854774475,
0.6386590003967285,
0.6654319763183594
],
[
0.5811460018157959,
0.6868249773979187,
0.7708150148391724
],
[
0.0811460018157959,
0.8131750226020813,
0.7708150148391724
],
[
0.9188539981842041,
0.8131750226020813,
0.22918500006198883
],
[
0.4188539981842041,
0.6868249773979187,
0.22918500006198883
],
[
0.8312489986419678,
0,
0.6004319787025452
],
[
0.16875100135803223,
0,
0.39956799149513245
],
[
0.3333575129508972,
0.7239565253257751,
0.7743070125579834
],
[
0.8333575129508972,
0.7760434746742249,
0.7743070125579834
],
[
0.16664250195026398,
0.7760434746742249,
0.2256930023431778
],
[
0.6666424870491028,
0.7239565253257751,
0.2256930023431778
],
[
0.17479650676250458,
0.6603454947471619,
0.6697270274162292
],
[
0.6747965216636658,
0.8396545052528381,
0.6697270274162292
],
[
0.3252035081386566,
0.8396545052528381,
0.33027300238609314
],
[
0.8252034783363342,
0.6603454947471619,
0.33027300238609314
],
[
0.929207980632782,
0.055296000093221664,
0.8360700011253357
],
[
0.42920801043510437,
0.44470399618148804,
0.8360700011253357
],
[
0.570792019367218,
0.44470399618148804,
0.1639299988746643
],
[
0.07079199701547623,
0.055296000093221664,
0.1639299988746643
],
[
0.5,
0.11049199849367142,
0.5
],
[
0,
0.3895080089569092,
0.5
],
[
0,
0.23431600630283356,
0.5
],
[
0.5,
0.26568400859832764,
0.5
],
[
0,
0.06002100184559822,
0.5
],
[
0.5,
0.4399789869785309,
0.5
],
[
0.28898701071739197,
0.17553800344467163,
0.9897590279579163
],
[
0.7889869809150696,
0.32446199655532837,
0.9897590279579163
],
[
0.21101300418376923,
0.32446199655532837,
0.010240999981760979
],
[
0.7110130190849304,
0.17553800344467163,
0.010240999981760979
],
[
0.7500385046005249,
0.08219350129365921,
0.5929039716720581
],
[
0.2500385046005249,
0.4178065061569214,
0.5929039716720581
],
[
0.7499614953994751,
0.4178065061569214,
0.4070959985256195
],
[
0.2499614953994751,
0.08219350129365921,
0.4070959985256195
],
[
0.06564349681138992,
0.2694864869117737,
0.8009539842605591
],
[
0.5656434893608093,
0.23051349818706512,
0.8009539842605591
],
[
0.4343565106391907,
0.23051349818706512,
0.19904600083827972
],
[
0.9343565106391907,
0.2694864869117737,
0.19904600083827972
],
[
0.11855649948120117,
0.11145550012588501,
0.9196609854698181
],
[
0.6185564994812012,
0.388544499874115,
0.9196609854698181
],
[
0.38144350051879883,
0.388544499874115,
0.08033899962902069
],
[
0.8814435005187988,
0.11145550012588501,
0.08033899962902069
],
[
0.7179970145225525,
0.13865900039672852,
0.33456799387931824
],
[
0.2179969996213913,
0.3613409996032715,
0.33456799387931824
],
[
0.7820029854774475,
0.3613409996032715,
0.6654319763183594
],
[
0.2820029854774475,
0.13865900039672852,
0.6654319763183594
],
[
0.0811460018157959,
0.1868250072002411,
0.7708150148391724
],
[
0.5811460018157959,
0.3131749927997589,
0.7708150148391724
],
[
0.4188539981842041,
0.3131749927997589,
0.22918500006198883
],
[
0.9188539981842041,
0.1868250072002411,
0.22918500006198883
],
[
0.3312489986419678,
0.5,
0.6004319787025452
],
[
0.6687510013580322,
0.5,
0.39956799149513245
],
[
0.8333575129508972,
0.22395649552345276,
0.7743070125579834
],
[
0.3333575129508972,
0.27604350447654724,
0.7743070125579834
],
[
0.6666424870491028,
0.27604350447654724,
0.2256930023431778
],
[
0.16664250195026398,
0.22395649552345276,
0.2256930023431778
],
[
0.6747965216636658,
0.16034549474716187,
0.6697270274162292
],
[
0.17479650676250458,
0.33965450525283813,
0.6697270274162292
],
[
0.8252034783363342,
0.33965450525283813,
0.33027300238609314
],
[
0.3252035081386566,
0.16034549474716187,
0.33027300238609314
]
] |
{
"a": 10.460895538330078,
"b": 33.55605697631836,
"c": 7.990983009338379,
"alpha": 90,
"beta": 91.39542388916016,
"gamma": 90
}
| 12
|
CrN2
|
hard_negative
| false
| null | 0.0005
| 0.37004
| -0.129418
| false
| null | null |
mp-1096912
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 84
| 2
|
[
[
0.43017399311065674,
0.5,
0.8323130011558533
],
[
0.06982599943876266,
0,
0.16768699884414673
],
[
0.43766701221466064,
0.5,
0.09186200052499771
],
[
0.06233299896121025,
0,
0.9081379771232605
],
[
0.12972399592399597,
0.5,
0.28764599561691284
],
[
0.37027600407600403,
0,
0.7123540043830872
],
[
0.12168300151824951,
0.5,
0.8785880208015442
],
[
0.3783169984817505,
0,
0.1214120015501976
],
[
0.20953300595283508,
0.5,
0.13663600385189056
],
[
0.2904669940471649,
0,
0.8633639812469482
],
[
0.22087599337100983,
0.5,
0.7862229943275452
],
[
0.279123991727829,
0,
0.21377700567245483
],
[
0.218983992934227,
0.5,
0.5209569931030273
],
[
0.2810159921646118,
0,
0.47904300689697266
],
[
0.9301739931106567,
0,
0.8323130011558533
],
[
0.5698260068893433,
0.5,
0.16768699884414673
],
[
0.9376670122146606,
0,
0.09186200052499771
],
[
0.5623329877853394,
0.5,
0.9081379771232605
],
[
0.6297240257263184,
0,
0.28764599561691284
],
[
0.8702759742736816,
0.5,
0.7123540043830872
],
[
0.6216830015182495,
0,
0.8785880208015442
],
[
0.8783169984817505,
0.5,
0.1214120015501976
],
[
0.7095329761505127,
0,
0.13663600385189056
],
[
0.7904670238494873,
0.5,
0.8633639812469482
],
[
0.7208759784698486,
0,
0.7862229943275452
],
[
0.7791240215301514,
0.5,
0.21377700567245483
],
[
0.7189840078353882,
0,
0.5209569931030273
],
[
0.7810159921646118,
0.5,
0.47904300689697266
],
[
0.4154280126094818,
0.5,
0.9515359997749329
],
[
0.08457200229167938,
0,
0.04846400022506714
],
[
0.4951950013637543,
0.5,
0.8654720187187195
],
[
0.0048050000332295895,
0,
0.1345279961824417
],
[
0.4046019911766052,
0.2549409866333008,
0.7544620037078857
],
[
0.4046019911766052,
0.7450590133666992,
0.7544620037078857
],
[
0.09539800137281418,
0.24505899846553802,
0.24553799629211426
],
[
0.09539800137281418,
0.7549409866333008,
0.24553799629211426
],
[
0.17741599678993225,
0.5,
0.22865399718284607
],
[
0.32258400321006775,
0,
0.7713459730148315
],
[
0.08465699851512909,
0.7542330026626587,
0.8620420098304749
],
[
0.08465699851512909,
0.2457669973373413,
0.8620420098304749
],
[
0.4153429865837097,
0.7457669973373413,
0.13795800507068634
],
[
0.4153429865837097,
0.2542330026626587,
0.13795800507068634
],
[
0.15728500485420227,
0.5,
0.42757299542427063
],
[
0.34271499514579773,
0,
0.572426974773407
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.25516650080680847,
0.2548375129699707,
0.8496429920196533
],
[
0.25516650080680847,
0.7451624870300293,
0.8496429920196533
],
[
0.24483349919319153,
0.2451625019311905,
0.15035699307918549
],
[
0.24483349919319153,
0.7548375129699707,
0.15035699307918549
],
[
0.15933099389076233,
0.5,
0.795149028301239
],
[
0.34066900610923767,
0,
0.20485100150108337
],
[
0.1623300015926361,
0.5,
0.00804699957370758
],
[
0.3376699984073639,
0,
0.9919530153274536
],
[
0.216280996799469,
0.5,
0.6520159840583801
],
[
0.283719003200531,
0,
0.3479839861392975
],
[
0.9154279828071594,
0,
0.9515359997749329
],
[
0.5845720171928406,
0.5,
0.04846400022506714
],
[
0.9951949715614319,
0,
0.8654720187187195
],
[
0.5048050284385681,
0.5,
0.1345279961824417
],
[
0.9046019911766052,
0.7549409866333008,
0.7544620037078857
],
[
0.9046019911766052,
0.24505899846553802,
0.7544620037078857
],
[
0.5953980088233948,
0.7450590133666992,
0.24553799629211426
],
[
0.5953980088233948,
0.2549409866333008,
0.24553799629211426
],
[
0.6774160265922546,
0,
0.22865399718284607
],
[
0.8225839734077454,
0.5,
0.7713459730148315
],
[
0.5846570134162903,
0.2542330026626587,
0.8620420098304749
],
[
0.5846570134162903,
0.7457669973373413,
0.8620420098304749
],
[
0.9153429865837097,
0.2457669973373413,
0.13795800507068634
],
[
0.9153429865837097,
0.7542330026626587,
0.13795800507068634
],
[
0.6572849750518799,
0,
0.42757299542427063
],
[
0.8427150249481201,
0.5,
0.572426974773407
],
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.7551664710044861,
0.7548375129699707,
0.8496429920196533
],
[
0.7551664710044861,
0.2451625019311905,
0.8496429920196533
],
[
0.7448335289955139,
0.7451624870300293,
0.15035699307918549
],
[
0.7448335289955139,
0.2548375129699707,
0.15035699307918549
],
[
0.6593310236930847,
0,
0.795149028301239
],
[
0.8406689763069153,
0.5,
0.20485100150108337
],
[
0.6623299717903137,
0,
0.00804699957370758
],
[
0.8376700282096863,
0.5,
0.9919530153274536
],
[
0.716280996799469,
0,
0.6520159840583801
],
[
0.783719003200531,
0.5,
0.3479839861392975
]
] |
{
"a": 27.53404998779297,
"b": 5.707970142364502,
"c": 13.032137870788574,
"alpha": 90,
"beta": 109.3245849609375,
"gamma": 90
}
| 12
|
CrN2
|
hard_negative
| false
| null | 0
| 0.389028
| -0.11043
| true
|
[
"metallic"
] | null |
mp-1096966
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 168
| 2
|
[
[
0.9484506249427795,
0.18783371150493622,
0.07223249971866608
],
[
0.9484506249427795,
0.8121662735939026,
0.07223249971866608
],
[
0.5515493750572205,
0.312166303396225,
0.9277675151824951
],
[
0.5515493750572205,
0.6878337264060974,
0.9277675151824951
],
[
0.8085866570472717,
0.1833493411540985,
0.8735831379890442
],
[
0.8085866570472717,
0.8166506886482239,
0.8735831379890442
],
[
0.6914133429527283,
0.3166506588459015,
0.12641684710979462
],
[
0.6914133429527283,
0.6833493113517761,
0.12641684710979462
],
[
0.8590472340583801,
0.3145071864128113,
0.10762576013803482
],
[
0.8590472340583801,
0.6854928135871887,
0.10762576013803482
],
[
0.6409527659416199,
0.18549279868602753,
0.8923742175102234
],
[
0.6409527659416199,
0.8145071864128113,
0.8923742175102234
],
[
0.9533631205558777,
0.3119184374809265,
0.8401648998260498
],
[
0.9533631205558777,
0.6880815625190735,
0.8401648998260498
],
[
0.5466368794441223,
0.18808157742023468,
0.159835085272789
],
[
0.5466368794441223,
0.8119184374809265,
0.159835085272789
],
[
0.8623557090759277,
0.18533539772033691,
0.6899123191833496
],
[
0.8623557090759277,
0.8146646022796631,
0.6899123191833496
],
[
0.6376442909240723,
0.3146646022796631,
0.3100877106189728
],
[
0.6376442909240723,
0.6853353977203369,
0.3100877106189728
],
[
0.7098264694213867,
0.6862083077430725,
0.7632898688316345
],
[
0.7098264694213867,
0.3137916922569275,
0.7632898688316345
],
[
0.7901735305786133,
0.8137916922569275,
0.23671013116836548
],
[
0.7901735305786133,
0.18620829284191132,
0.23671013116836548
],
[
0.7954442501068115,
0.3136317729949951,
0.4741808772087097
],
[
0.7954442501068115,
0.6863682270050049,
0.4741808772087097
],
[
0.7045557498931885,
0.18636824190616608,
0.5258191227912903
],
[
0.7045557498931885,
0.8136317729949951,
0.5258191227912903
],
[
0.44845062494277954,
0.6878337264060974,
0.07223249971866608
],
[
0.44845062494277954,
0.312166303396225,
0.07223249971866608
],
[
0.05154937133193016,
0.8121662735939026,
0.9277675151824951
],
[
0.05154937133193016,
0.18783371150493622,
0.9277675151824951
],
[
0.30858662724494934,
0.6833493113517761,
0.8735831379890442
],
[
0.30858662724494934,
0.3166506588459015,
0.8735831379890442
],
[
0.19141335785388947,
0.8166506886482239,
0.12641684710979462
],
[
0.19141335785388947,
0.1833493411540985,
0.12641684710979462
],
[
0.3590472638607025,
0.8145071864128113,
0.10762576013803482
],
[
0.3590472638607025,
0.18549279868602753,
0.10762576013803482
],
[
0.14095275104045868,
0.6854928135871887,
0.8923742175102234
],
[
0.14095275104045868,
0.3145071864128113,
0.8923742175102234
],
[
0.4533630907535553,
0.8119184374809265,
0.8401648998260498
],
[
0.4533630907535553,
0.18808157742023468,
0.8401648998260498
],
[
0.046636905521154404,
0.6880815625190735,
0.159835085272789
],
[
0.046636905521154404,
0.3119184374809265,
0.159835085272789
],
[
0.36235567927360535,
0.6853353977203369,
0.6899123191833496
],
[
0.36235567927360535,
0.3146646022796631,
0.6899123191833496
],
[
0.13764432072639465,
0.8146646022796631,
0.3100877106189728
],
[
0.13764432072639465,
0.18533539772033691,
0.3100877106189728
],
[
0.20982646942138672,
0.18620829284191132,
0.7632898688316345
],
[
0.20982646942138672,
0.8137916922569275,
0.7632898688316345
],
[
0.2901735305786133,
0.3137916922569275,
0.23671013116836548
],
[
0.2901735305786133,
0.6862083077430725,
0.23671013116836548
],
[
0.29544422030448914,
0.8136317729949951,
0.4741808772087097
],
[
0.29544422030448914,
0.18636824190616608,
0.4741808772087097
],
[
0.20455576479434967,
0.6863682270050049,
0.5258191227912903
],
[
0.20455576479434967,
0.3136317729949951,
0.5258191227912903
],
[
0.9485376477241516,
0,
0.05518367141485214
],
[
0.5514623522758484,
0.5,
0.9448163509368896
],
[
0.8124442100524902,
0,
0.9044485688209534
],
[
0.6875557899475098,
0.5,
0.09555141627788544
],
[
0.8646270632743835,
0.5,
0.13098227977752686
],
[
0.6353729367256165,
0,
0.8690177202224731
],
[
0.9549148678779602,
0.5,
0.8266183137893677
],
[
0.5450851321220398,
0,
0.17338170111179352
],
[
0.8614438772201538,
0,
0.6656544804573059
],
[
0.6385561227798462,
0.5,
0.3343455493450165
],
[
0.7172884941101074,
0.5,
0.7792795896530151
],
[
0.7827115058898926,
0,
0.22072042524814606
],
[
0.7911359071731567,
0.5,
0.45251360535621643
],
[
0.7088640928268433,
0,
0.5474863648414612
],
[
0.8349259495735168,
0.21294167637825012,
0.7805587649345398
],
[
0.8349259495735168,
0.7870583534240723,
0.7805587649345398
],
[
0.6650740504264832,
0.2870583236217499,
0.2194412648677826
],
[
0.6650740504264832,
0.7129416465759277,
0.2194412648677826
],
[
0.7559758424758911,
0.22639840841293335,
0.8272644281387329
],
[
0.7559758424758911,
0.7736015915870667,
0.8272644281387329
],
[
0.7440241575241089,
0.27360159158706665,
0.1727355718612671
],
[
0.7440241575241089,
0.7263984084129333,
0.1727355718612671
],
[
0.9083448648452759,
0.2335149347782135,
0.12554338574409485
],
[
0.9083448648452759,
0.7664850950241089,
0.12554338574409485
],
[
0.5916551351547241,
0.2664850652217865,
0.8744566440582275
],
[
0.5916551351547241,
0.7335149049758911,
0.8744566440582275
],
[
0.9139940738677979,
0.2399185746908188,
0.7396756410598755
],
[
0.9139940738677979,
0.76008141040802,
0.7396756410598755
],
[
0.5860059261322021,
0.26008141040802,
0.2603243589401245
],
[
0.5860059261322021,
0.73991858959198,
0.2603243589401245
],
[
0.997143030166626,
0.23852740228176117,
0.1501675248146057
],
[
0.997143030166626,
0.7614725828170776,
0.1501675248146057
],
[
0.502856969833374,
0.2614726126194,
0.8498324751853943
],
[
0.502856969833374,
0.7385274171829224,
0.8498324751853943
],
[
0.8304172158241272,
0.24122174084186554,
0.18555313348770142
],
[
0.8304172158241272,
0.7587782740592957,
0.18555313348770142
],
[
0.6695827841758728,
0.25877827405929565,
0.8144468665122986
],
[
0.6695827841758728,
0.7412217259407043,
0.8144468665122986
],
[
0.75,
0.25,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.9414109587669373,
0.2727716565132141,
0.9534223675727844
],
[
0.9414109587669373,
0.7272283434867859,
0.9534223675727844
],
[
0.5585890412330627,
0.2272283434867859,
0.04657762125134468
],
[
0.5585890412330627,
0.7727716565132141,
0.04657762125134468
],
[
0.8377615213394165,
0.2789075970649719,
0.5778492093086243
],
[
0.8377615213394165,
0.7210924029350281,
0.5778492093086243
],
[
0.6622384786605835,
0.22109238803386688,
0.42215079069137573
],
[
0.6622384786605835,
0.7789075970649719,
0.42215079069137573
],
[
0.8299705982208252,
0.28662818670272827,
0.9829527735710144
],
[
0.8299705982208252,
0.7133718132972717,
0.9829527735710144
],
[
0.6700294017791748,
0.21337182819843292,
0.017047230154275894
],
[
0.6700294017791748,
0.7866281867027283,
0.017047230154275894
],
[
0.6973092555999756,
0.72817462682724,
0.6341617703437805
],
[
0.6973092555999756,
0.2718253433704376,
0.6341617703437805
],
[
0.8026907444000244,
0.77182537317276,
0.3658381998538971
],
[
0.8026907444000244,
0.22817465662956238,
0.3658381998538971
],
[
0.4485376179218292,
0.5,
0.05518367141485214
],
[
0.05146237835288048,
0,
0.9448163509368896
],
[
0.3124442398548126,
0.5,
0.9044485688209534
],
[
0.18755576014518738,
0,
0.09555141627788544
],
[
0.36462709307670593,
0,
0.13098227977752686
],
[
0.13537290692329407,
0.5,
0.8690177202224731
],
[
0.4549148678779602,
0,
0.8266183137893677
],
[
0.0450851246714592,
0.5,
0.17338170111179352
],
[
0.3614439070224762,
0.5,
0.6656544804573059
],
[
0.1385560929775238,
0,
0.3343455493450165
],
[
0.21728847920894623,
0,
0.7792795896530151
],
[
0.2827115058898926,
0.5,
0.22072042524814606
],
[
0.29113590717315674,
0,
0.45251360535621643
],
[
0.20886407792568207,
0.5,
0.5474863648414612
],
[
0.33492594957351685,
0.7129416465759277,
0.7805587649345398
],
[
0.33492594957351685,
0.2870583236217499,
0.7805587649345398
],
[
0.16507405042648315,
0.7870583534240723,
0.2194412648677826
],
[
0.16507405042648315,
0.21294167637825012,
0.2194412648677826
],
[
0.2559758424758911,
0.7263984084129333,
0.8272644281387329
],
[
0.2559758424758911,
0.27360159158706665,
0.8272644281387329
],
[
0.24402417242527008,
0.7736015915870667,
0.1727355718612671
],
[
0.24402417242527008,
0.22639840841293335,
0.1727355718612671
],
[
0.40834489464759827,
0.7335149049758911,
0.12554338574409485
],
[
0.40834489464759827,
0.2664850652217865,
0.12554338574409485
],
[
0.09165511280298233,
0.7664850950241089,
0.8744566440582275
],
[
0.09165511280298233,
0.2335149347782135,
0.8744566440582275
],
[
0.41399410367012024,
0.73991858959198,
0.7396756410598755
],
[
0.41399410367012024,
0.26008141040802,
0.7396756410598755
],
[
0.08600591123104095,
0.76008141040802,
0.2603243589401245
],
[
0.08600591123104095,
0.2399185746908188,
0.2603243589401245
],
[
0.4971430003643036,
0.7385274171829224,
0.1501675248146057
],
[
0.4971430003643036,
0.2614726126194,
0.1501675248146057
],
[
0.002856984967365861,
0.7614725828170776,
0.8498324751853943
],
[
0.002856984967365861,
0.23852740228176117,
0.8498324751853943
],
[
0.3304172158241272,
0.7412217259407043,
0.18555313348770142
],
[
0.3304172158241272,
0.25877827405929565,
0.18555313348770142
],
[
0.1695827841758728,
0.7587782740592957,
0.8144468665122986
],
[
0.1695827841758728,
0.24122174084186554,
0.8144468665122986
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.44141092896461487,
0.7727716565132141,
0.9534223675727844
],
[
0.44141092896461487,
0.2272283434867859,
0.9534223675727844
],
[
0.058589059859514236,
0.7272283434867859,
0.04657762125134468
],
[
0.058589059859514236,
0.2727716565132141,
0.04657762125134468
],
[
0.3377615213394165,
0.7789075970649719,
0.5778492093086243
],
[
0.3377615213394165,
0.22109238803386688,
0.5778492093086243
],
[
0.1622384786605835,
0.7210924029350281,
0.42215079069137573
],
[
0.1622384786605835,
0.2789075970649719,
0.42215079069137573
],
[
0.3299705982208252,
0.7866281867027283,
0.9829527735710144
],
[
0.3299705982208252,
0.21337182819843292,
0.9829527735710144
],
[
0.170029416680336,
0.7133718132972717,
0.017047230154275894
],
[
0.170029416680336,
0.28662818670272827,
0.017047230154275894
],
[
0.19730925559997559,
0.22817465662956238,
0.6341617703437805
],
[
0.19730925559997559,
0.77182537317276,
0.6341617703437805
],
[
0.3026907444000244,
0.2718253433704376,
0.3658381998538971
],
[
0.3026907444000244,
0.72817462682724,
0.3658381998538971
]
] |
{
"a": 33.00438690185547,
"b": 9.163804054260254,
"c": 13.523750305175781,
"alpha": 90,
"beta": 105.57469177246094,
"gamma": 90
}
| 12
|
CrN2
|
hard_negative
| false
| null | 0
| 0.37338
| -0.126078
| true
|
[
"metallic"
] | null |
mp-1097873
|
[
"B",
"Nd"
] |
[
60,
60,
5,
5,
5,
5,
5,
5,
5,
5
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.369608998298645,
0.8684980273246765,
0.7360879778862
],
[
0.630391001701355,
0.8684980273246765,
0.26391199231147766
],
[
0.630391001701355,
0.13150200247764587,
0.26391199231147766
],
[
0.369608998298645,
0.13150200247764587,
0.7360879778862
],
[
0.869608998298645,
0.3684979975223541,
0.7360879778862
],
[
0.13039100170135498,
0.3684979975223541,
0.26391199231147766
],
[
0.13039100170135498,
0.6315019726753235,
0.26391199231147766
],
[
0.869608998298645,
0.6315019726753235,
0.7360879778862
]
] |
{
"a": 5.612252235412598,
"b": 6.602377891540527,
"c": 4.253933906555176,
"alpha": 90,
"beta": 129.11813354492188,
"gamma": 90
}
| 12
|
NdB4
|
hard_negative
| false
| null | 0
| 0.791985
| 0.160348
| true
|
[
"metallic"
] | null |
mp-1100449
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | 10
| 2
|
[
[
0.5,
0.7956179976463318,
0.5
],
[
0.5,
0.2043820023536682,
0.5
],
[
0,
0,
0
],
[
0,
0.2956179976463318,
0.5
],
[
0,
0.7043820023536682,
0.5
],
[
0.5,
0.5,
0
],
[
0.29169198870658875,
0,
0.773343026638031
],
[
0.7083079814910889,
0,
0.22665700316429138
],
[
0.7916920185089111,
0.5,
0.773343026638031
],
[
0.20830799639225006,
0.5,
0.22665700316429138
]
] |
{
"a": 6.930386066436768,
"b": 7.781288146972656,
"c": 4.391265869140625,
"alpha": 90,
"beta": 125.0886001586914,
"gamma": 90
}
| 12
|
Mg3Si2
|
hard_negative
| false
| null | 0
| 0.127369
| 0.02963
| true
|
[
"metallic"
] | null |
mp-1100908
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.5,
0.23142200708389282,
0
],
[
0.5,
0.7685779929161072,
0
],
[
0.23473800718784332,
0,
0.5245350003242493
],
[
0.7652620077133179,
0,
0.47546499967575073
],
[
0,
0.7314220070838928,
0
],
[
0,
0.2685779929161072,
0
],
[
0.7347379922866821,
0.5,
0.5245350003242493
],
[
0.26526200771331787,
0.5,
0.47546499967575073
],
[
0.09842400252819061,
0,
0.8085340261459351
],
[
0.6496589779853821,
0.24892300367355347,
0.3042150139808655
],
[
0.6496589779853821,
0.7510769963264465,
0.3042150139808655
],
[
0.39725300669670105,
0,
0.19979999959468842
],
[
0.6027470231056213,
0,
0.8001999855041504
],
[
0.35034099221229553,
0.24892300367355347,
0.6957849860191345
],
[
0.35034099221229553,
0.7510769963264465,
0.6957849860191345
],
[
0.9015759825706482,
0,
0.19146600365638733
],
[
0.5984240174293518,
0.5,
0.8085340261459351
],
[
0.14965899288654327,
0.7489230036735535,
0.3042150139808655
],
[
0.14965899288654327,
0.25107699632644653,
0.3042150139808655
],
[
0.8972529768943787,
0.5,
0.19979999959468842
],
[
0.10274700075387955,
0.5,
0.8001999855041504
],
[
0.8503410220146179,
0.7489230036735535,
0.6957849860191345
],
[
0.8503410220146179,
0.25107699632644653,
0.6957849860191345
],
[
0.4015760123729706,
0.5,
0.19146600365638733
]
] |
{
"a": 9.13862419128418,
"b": 5.925364017486572,
"c": 4.6185455322265625,
"alpha": 90,
"beta": 91.01760864257812,
"gamma": 90
}
| 12
|
VO2
|
general_inorganic
| false
| null | 0.648
| 0.067097
| -2.455371
| false
|
[
"oxide"
] | null |
mp-1100983
|
[
"O",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
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
] | 42
| 2
|
[
[
0.9289780259132385,
0,
0.26152199506759644
],
[
0.1908079981803894,
0,
0.08027400076389313
],
[
0.07102199643850327,
0,
0.7384780049324036
],
[
0.8091920018196106,
0,
0.9197260141372681
],
[
0.3516240119934082,
0,
0.571923017501831
],
[
0.6483759880065918,
0,
0.42807701230049133
],
[
0.42897799611091614,
0.5,
0.26152199506759644
],
[
0.6908079981803894,
0.5,
0.08027400076389313
],
[
0.5710219740867615,
0.5,
0.7384780049324036
],
[
0.3091920018196106,
0.5,
0.9197260141372681
],
[
0.8516240119934082,
0.5,
0.571923017501831
],
[
0.148376002907753,
0.5,
0.42807701230049133
],
[
0.5288490056991577,
0,
0.09366600215435028
],
[
0.1562570035457611,
0,
0.969103991985321
],
[
0.8901280164718628,
0,
0.16106699407100677
],
[
0.8437430262565613,
0,
0.030896000564098358
],
[
0.4711509943008423,
0,
0.9063339829444885
],
[
0.1098719984292984,
0,
0.838932991027832
],
[
0.6808540225028992,
0,
0.554144024848938
],
[
0.7492049932479858,
0,
0.7668759822845459
],
[
0.3916130065917969,
0,
0.6992260217666626
],
[
0.966750979423523,
0,
0.3696190118789673
],
[
0.03324899822473526,
0,
0.6303809881210327
],
[
0,
0,
0.5
],
[
0.3191460072994232,
0,
0.4458560049533844
],
[
0.25079500675201416,
0,
0.2331240028142929
],
[
0.6083869934082031,
0,
0.3007740080356598
],
[
0.028849000111222267,
0.5,
0.09366600215435028
],
[
0.6562569737434387,
0.5,
0.969103991985321
],
[
0.3901279866695404,
0.5,
0.16106699407100677
],
[
0.3437429964542389,
0.5,
0.030896000564098358
],
[
0.9711509943008423,
0.5,
0.9063339829444885
],
[
0.6098719835281372,
0.5,
0.838932991027832
],
[
0.18085399270057678,
0.5,
0.554144024848938
],
[
0.24920499324798584,
0.5,
0.7668759822845459
],
[
0.8916130065917969,
0.5,
0.6992260217666626
],
[
0.46675100922584534,
0.5,
0.3696190118789673
],
[
0.533249020576477,
0.5,
0.6303809881210327
],
[
0.5,
0.5,
0.5
],
[
0.8191459774971008,
0.5,
0.4458560049533844
],
[
0.7507950067520142,
0.5,
0.2331240028142929
],
[
0.10838700085878372,
0.5,
0.3007740080356598
]
] |
{
"a": 6.624711990356445,
"b": 3.887484073638916,
"c": 19.394184112548828,
"alpha": 90,
"beta": 95.95276641845703,
"gamma": 90
}
| 12
|
U2O5
|
hard_negative
| false
| null | 0
| 0.180821
| -3.537594
| true
|
[
"oxide",
"metallic"
] | null |
mp-1101099
|
[
"S",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20
| 2
|
[
[
0.5,
0.826988160610199,
0
],
[
0.5,
0.17301182448863983,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.326988160610199,
0
],
[
0,
0.673011839389801,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.749677836894989,
0.8325927257537842,
0.7441949844360352
],
[
0.749677836894989,
0.16740727424621582,
0.7441949844360352
],
[
0.25116199254989624,
0,
0.7538388967514038
],
[
0.2503221333026886,
0.16740727424621582,
0.25580504536628723
],
[
0.7488380074501038,
0,
0.2461611032485962
],
[
0.2503221333026886,
0.8325927257537842,
0.25580504536628723
],
[
0.2496778666973114,
0.3325927257537842,
0.7441949844360352
],
[
0.2496778666973114,
0.6674072742462158,
0.7441949844360352
],
[
0.7511619925498962,
0.5,
0.7538388967514038
],
[
0.750322163105011,
0.6674072742462158,
0.25580504536628723
],
[
0.24883802235126495,
0.5,
0.2461611032485962
],
[
0.750322163105011,
0.3325927257537842,
0.25580504536628723
]
] |
{
"a": 5.952390193939209,
"b": 10.29336929321289,
"c": 6.037417411804199,
"alpha": 90,
"beta": 109.16937255859375,
"gamma": 90
}
| 12
|
Ti2S3
|
hard_negative
| false
| null | 0
| 0
| -1.706255
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1101178
|
[
"N",
"W"
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24
| 2
|
[
[
0.09800200164318085,
0,
0.7123600244522095
],
[
0.1915149986743927,
0,
0.2761409878730774
],
[
0.3084850013256073,
0.5,
0.7238590121269226
],
[
0.40199801325798035,
0.5,
0.2876400053501129
],
[
0.598002016544342,
0.5,
0.7123600244522095
],
[
0.6915150284767151,
0.5,
0.2761409878730774
],
[
0.8084849715232849,
0,
0.7238590121269226
],
[
0.901997983455658,
0,
0.2876400053501129
],
[
0.056028999388217926,
0,
0.36061200499534607
],
[
0.1398629993200302,
0.5,
0.7071359753608704
],
[
0.1340249925851822,
0,
0.001521000056527555
],
[
0.2629840075969696,
0,
0.6464369893074036
],
[
0.2370160073041916,
0.5,
0.35356301069259644
],
[
0.3659749925136566,
0.5,
0.9984790086746216
],
[
0.3601369857788086,
0,
0.29286399483680725
],
[
0.44397100806236267,
0.5,
0.6393880248069763
],
[
0.5560290217399597,
0.5,
0.36061200499534607
],
[
0.6398630142211914,
0,
0.7071359753608704
],
[
0.634024977684021,
0.5,
0.001521000056527555
],
[
0.7629839777946472,
0.5,
0.6464369893074036
],
[
0.7370160222053528,
0,
0.35356301069259644
],
[
0.865975022315979,
0,
0.9984790086746216
],
[
0.8601369857788086,
0.5,
0.29286399483680725
],
[
0.9439709782600403,
0,
0.6393880248069763
]
] |
{
"a": 12.685518264770508,
"b": 3.7847659587860107,
"c": 6.881753444671631,
"alpha": 90,
"beta": 106.6248550415039,
"gamma": 90
}
| 12
|
WN2
|
general_inorganic
| false
| null | 0.4841
| 0.124126
| -0.340295
| false
| null | null |
mp-1101301
|
[
"O",
"Te"
] |
[
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0,
0.16645115613937378,
0
],
[
0.5,
0.3335488438606262,
0
],
[
0.5,
0.6664511561393738,
0
],
[
0,
0.8335488438606262,
0
],
[
0.26030224561691284,
0.3106071650981903,
0.2241571694612503
],
[
0.308742493391037,
0.5,
0.7743616104125977
],
[
0.23969775438308716,
0.1893928200006485,
0.7758428454399109
],
[
0.26030224561691284,
0.6893928050994873,
0.2241571694612503
],
[
0.23969775438308716,
0.8106071949005127,
0.7758428454399109
],
[
0.1912575215101242,
0,
0.22563840448856354
],
[
0.7603022456169128,
0.8106071949005127,
0.2241571694612503
],
[
0.8087424635887146,
0,
0.7743616104125977
],
[
0.7396977543830872,
0.6893928050994873,
0.7758428454399109
],
[
0.7603022456169128,
0.1893928200006485,
0.2241571694612503
],
[
0.7396977543830872,
0.3106071650981903,
0.7758428454399109
],
[
0.6912575364112854,
0.5,
0.22563840448856354
]
] |
{
"a": 5.169167995452881,
"b": 8.948380470275879,
"c": 5.073741436004639,
"alpha": 90,
"beta": 108.83466339111328,
"gamma": 90
}
| 12
|
TeO3
|
general_inorganic
| false
| null | 2.1595
| 0
| -1.341681
| false
|
[
"oxide"
] | null |
mp-1101463
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 50
| 2
|
[
[
0,
0.2835400104522705,
0
],
[
0.5,
0.0700410008430481,
0
],
[
0,
0.4299589991569519,
0
],
[
0.5,
0.13638100028038025,
0.5
],
[
0,
0.20883700251579285,
0.5
],
[
0,
0.36361899971961975,
0.5
],
[
0,
0,
0
],
[
0.5,
0.21646000444889069,
0
],
[
0.5,
0.42648300528526306,
0.5
],
[
0,
0.07351700216531754,
0.5
],
[
0.5,
0.29116299748420715,
0.5
],
[
0.5,
0.7835400104522705,
0
],
[
0,
0.5700410008430481,
0
],
[
0.5,
0.9299589991569519,
0
],
[
0,
0.6363809704780579,
0.5
],
[
0.5,
0.7088369727134705,
0.5
],
[
0.5,
0.8636190295219421,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.7164599895477295,
0
],
[
0,
0.9264829754829407,
0.5
],
[
0.5,
0.5735170245170593,
0.5
],
[
0,
0.7911630272865295,
0.5
],
[
0.24908199906349182,
0,
0.7408660054206848
],
[
0.2515155076980591,
0.1417285054922104,
0.7643889784812927
],
[
0.7473095059394836,
0.4298515021800995,
0.24839399755001068
],
[
0.24730950593948364,
0.07014849781990051,
0.24839399755001068
],
[
0.7526904940605164,
0.07014849781990051,
0.7516059875488281
],
[
0.25269049406051636,
0.4298515021800995,
0.7516059875488281
],
[
0.2410539984703064,
0.286516010761261,
0.7395880222320557
],
[
0.7509179711341858,
0,
0.2591339945793152
],
[
0.7410539984703064,
0.2134840041399002,
0.7395880222320557
],
[
0.7484844923019409,
0.1417285054922104,
0.23561100661754608
],
[
0.2484845072031021,
0.3582715094089508,
0.23561100661754608
],
[
0.7515155076980591,
0.3582715094089508,
0.7643889784812927
],
[
0.2589460015296936,
0.2134840041399002,
0.2604120075702667
],
[
0.7589460015296936,
0.286516010761261,
0.2604120075702667
],
[
0.7490820288658142,
0.5,
0.7408660054206848
],
[
0.7515155076980591,
0.6417285203933716,
0.7643889784812927
],
[
0.24730950593948364,
0.9298514723777771,
0.24839399755001068
],
[
0.7473095059394836,
0.5701485276222229,
0.24839399755001068
],
[
0.25269049406051636,
0.5701485276222229,
0.7516059875488281
],
[
0.7526904940605164,
0.9298514723777771,
0.7516059875488281
],
[
0.7410539984703064,
0.786516010761261,
0.7395880222320557
],
[
0.2509180009365082,
0.5,
0.2591339945793152
],
[
0.2410539984703064,
0.713483989238739,
0.7395880222320557
],
[
0.2484845072031021,
0.6417285203933716,
0.23561100661754608
],
[
0.7484844923019409,
0.8582714796066284,
0.23561100661754608
],
[
0.2515155076980591,
0.8582714796066284,
0.7643889784812927
],
[
0.7589460015296936,
0.713483989238739,
0.2604120075702667
],
[
0.2589460015296936,
0.786516010761261,
0.2604120075702667
]
] |
{
"a": 5.090846061706543,
"b": 20.771623611450195,
"c": 5.113484859466553,
"alpha": 90,
"beta": 109.01737213134766,
"gamma": 90
}
| 12
|
Ti11O14
|
hard_negative
| false
| null | 0
| 0.047985
| -3.097261
| true
|
[
"oxide",
"metallic"
] | null |
mp-1101787
|
[
"Si",
"La"
] |
[
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24
| 2
|
[
[
0.06669300049543381,
0.5,
0.271589994430542
],
[
0.4333069920539856,
0,
0.728410005569458
],
[
0.5666930079460144,
0,
0.271589994430542
],
[
0.9333069920539856,
0.5,
0.728410005569458
],
[
0.2691490054130554,
0.5,
0.584434986114502
],
[
0.23085099458694458,
0,
0.41556501388549805
],
[
0.07420600205659866,
0,
0.9774690270423889
],
[
0.42579400539398193,
0.5,
0.022531000897288322
],
[
0.061781998723745346,
0,
0.6253650188446045
],
[
0.43821799755096436,
0.5,
0.3746350109577179
],
[
0.15008699893951416,
0.5,
0.7084749937057495
],
[
0.34991300106048584,
0,
0.2915250062942505
],
[
0.1751900017261505,
0.5,
0.0028349999338388443
],
[
0.3248099982738495,
0,
0.9971650242805481
],
[
0.7691490054130554,
0,
0.584434986114502
],
[
0.7308509945869446,
0.5,
0.41556501388549805
],
[
0.5742059946060181,
0.5,
0.9774690270423889
],
[
0.9257940053939819,
0,
0.022531000897288322
],
[
0.5617820024490356,
0.5,
0.6253650188446045
],
[
0.9382179975509644,
0,
0.3746350109577179
],
[
0.6500869989395142,
0,
0.7084749937057495
],
[
0.8499130010604858,
0.5,
0.2915250062942505
],
[
0.6751899719238281,
0,
0.0028349999338388443
],
[
0.8248100280761719,
0.5,
0.9971650242805481
]
] |
{
"a": 15.087189674377441,
"b": 3.9893500804901123,
"c": 8.434587478637695,
"alpha": 90,
"beta": 108.4395751953125,
"gamma": 90
}
| 12
|
LaSi5
|
hard_negative
| false
| null | 0
| 0.186067
| -0.168052
| true
|
[
"metallic"
] | null |
mp-1102510
|
[
"S",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.11163905262947083,
0,
0.4214475154876709
],
[
0.3883609473705292,
0.5,
0.5785524845123291
],
[
0.30027714371681213,
0,
0.18778157234191895
],
[
0.19972285628318787,
0.5,
0.812218427658081
],
[
0.5,
0.5,
0
],
[
0.6116390228271484,
0.5,
0.4214475154876709
],
[
0.8883609771728516,
0,
0.5785524845123291
],
[
0.8002771735191345,
0.5,
0.18778157234191895
],
[
0.6997228264808655,
0,
0.812218427658081
],
[
0,
0.5,
0.5
],
[
0.15893007814884186,
0.5,
0.0511423796415329
],
[
0.34106990694999695,
0,
0.9488576054573059
],
[
0.45887890458106995,
0.5,
0.2149907946586609
],
[
0.04112111032009125,
0,
0.7850092053413391
],
[
0.25913041830062866,
0,
0.6472299098968506
],
[
0.24086959660053253,
0.5,
0.3527701199054718
],
[
0.5,
0,
0.5
],
[
0.6589300632476807,
0,
0.0511423796415329
],
[
0.8410699367523193,
0.5,
0.9488576054573059
],
[
0.9588788747787476,
0,
0.2149907946586609
],
[
0.5411211252212524,
0.5,
0.7850092053413391
],
[
0.7591304183006287,
0.5,
0.6472299098968506
],
[
0.7408695816993713,
0,
0.3527701199054718
]
] |
{
"a": 12.735494613647461,
"b": 3.776602029800415,
"c": 11.531011581420898,
"alpha": 90,
"beta": 104.61945343017578,
"gamma": 90
}
| 12
|
Ho5S7
|
hard_negative
| false
| null | 0
| 0
| -2.369066
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1102847
|
[
"S",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.6116450428962708,
0.5,
0.4216780662536621
],
[
0.8883549571037292,
0,
0.5783219337463379
],
[
0.7999632358551025,
0.5,
0.1870960295200348
],
[
0.7000367641448975,
0,
0.8129039406776428
],
[
0.5,
0.5,
0
],
[
0.11164502799510956,
0,
0.4216780662536621
],
[
0.38835495710372925,
0.5,
0.5783219337463379
],
[
0.29996323585510254,
0,
0.1870960295200348
],
[
0.20003674924373627,
0.5,
0.8129039406776428
],
[
0,
0.5,
0.5
],
[
0.658820629119873,
0,
0.051480408757925034
],
[
0.841179370880127,
0.5,
0.9485195875167847
],
[
0.9589791893959045,
0,
0.2147798240184784
],
[
0.5410208106040955,
0.5,
0.785220205783844
],
[
0.7589930891990662,
0.5,
0.6466789245605469
],
[
0.7410069108009338,
0,
0.35332104563713074
],
[
0.5,
0,
0.5
],
[
0.15882064402103424,
0.5,
0.051480408757925034
],
[
0.34117934107780457,
0,
0.9485195875167847
],
[
0.45897915959358215,
0.5,
0.2147798240184784
],
[
0.04102082923054695,
0,
0.785220205783844
],
[
0.2589930593967438,
0,
0.6466789245605469
],
[
0.24100692570209503,
0.5,
0.35332104563713074
]
] |
{
"a": 12.596254348754883,
"b": 3.734553337097168,
"c": 11.43743896484375,
"alpha": 90,
"beta": 104.53560638427734,
"gamma": 90
}
| 12
|
Tm5S7
|
hard_negative
| false
| null | 0
| 0.006441
| -2.355825
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1103057
|
[
"Ge",
"Pd"
] |
[
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24
| 2
|
[
[
0.7728922367095947,
0,
0.29275253415107727
],
[
0.22710776329040527,
0,
0.7072474956512451
],
[
0.2728922367095947,
0.5,
0.29275253415107727
],
[
0.7271077632904053,
0.5,
0.7072474956512451
],
[
0.5,
0.31265392899513245,
0.5
],
[
0.5,
0.6873460412025452,
0.5
],
[
0.5336773991584778,
0.7413419485092163,
0.17346477508544922
],
[
0.46632257103919983,
0.7413419485092163,
0.8265352249145508
],
[
0.5336773991584778,
0.2586580216884613,
0.17346477508544922
],
[
0.46632257103919983,
0.2586580216884613,
0.8265352249145508
],
[
0.3444706201553345,
0,
0.3529471158981323
],
[
0.6555293798446655,
0,
0.6470528841018677
],
[
0.25527530908584595,
0,
0.006000610068440437
],
[
0.744724690914154,
0,
0.9939993619918823
],
[
0,
0.8126539587974548,
0.5
],
[
0,
0.18734607100486755,
0.5
],
[
0.03367741405963898,
0.2413419634103775,
0.17346477508544922
],
[
0.9663226008415222,
0.2413419634103775,
0.8265352249145508
],
[
0.03367741405963898,
0.7586580514907837,
0.17346477508544922
],
[
0.9663226008415222,
0.7586580514907837,
0.8265352249145508
],
[
0.8444706201553345,
0.5,
0.3529471158981323
],
[
0.15552937984466553,
0.5,
0.6470528841018677
],
[
0.755275309085846,
0.5,
0.006000610068440437
],
[
0.24472469091415405,
0.5,
0.9939993619918823
]
] |
{
"a": 5.541388988494873,
"b": 7.721212387084961,
"c": 8.493340492248535,
"alpha": 90,
"beta": 97.98729705810547,
"gamma": 90
}
| 12
|
GePd5
|
hard_negative
| false
| null | 0
| 0
| -0.318895
| true
|
[
"metallic"
] | null |
mp-1103125
|
[
"S",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.11169183254241943,
0,
0.4214216470718384
],
[
0.38830816745758057,
0.5,
0.5785783529281616
],
[
0.30044835805892944,
0,
0.18797016143798828
],
[
0.19955164194107056,
0.5,
0.8120298385620117
],
[
0.5,
0.5,
0
],
[
0.6116918325424194,
0.5,
0.4214216470718384
],
[
0.8883081674575806,
0,
0.5785783529281616
],
[
0.8004483580589294,
0.5,
0.18797016143798828
],
[
0.6995516419410706,
0,
0.8120298385620117
],
[
0,
0.5,
0.5
],
[
0.1589965522289276,
0.5,
0.051178090274333954
],
[
0.3410034477710724,
0,
0.9488219022750854
],
[
0.45881128311157227,
0.5,
0.21501781046390533
],
[
0.04118870943784714,
0,
0.7849822044372559
],
[
0.2592042088508606,
0,
0.6474115252494812
],
[
0.2407957911491394,
0.5,
0.3525884747505188
],
[
0.5,
0,
0.5
],
[
0.65899658203125,
0,
0.051178090274333954
],
[
0.84100341796875,
0.5,
0.9488219022750854
],
[
0.9588112831115723,
0,
0.21501781046390533
],
[
0.5411887168884277,
0.5,
0.7849822044372559
],
[
0.7592042088508606,
0.5,
0.6474115252494812
],
[
0.7407957911491394,
0,
0.3525884747505188
]
] |
{
"a": 12.80929183959961,
"b": 3.797281503677368,
"c": 11.5811185836792,
"alpha": 90,
"beta": 104.6652603149414,
"gamma": 90
}
| 12
|
Dy5S7
|
hard_negative
| false
| null | 0
| 0
| -2.379325
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1104276
|
[
"Ni",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 30
| 2
|
[
[
0,
0,
0
],
[
0.13222000002861023,
0,
0.3554289937019348
],
[
0.8677800297737122,
0,
0.6445710062980652
],
[
0.5,
0.5,
0
],
[
0.6322199702262878,
0.5,
0.3554289937019348
],
[
0.36777999997138977,
0.5,
0.6445710062980652
],
[
0,
0.6663925051689148,
0
],
[
0.5,
0.8336074948310852,
0
],
[
0.5781840085983276,
0,
0.19995400309562683
],
[
0.42181599140167236,
0,
0.8000460267066956
],
[
0.32099300622940063,
0.7510480284690857,
0.1981540024280548
],
[
0.8209930062294006,
0.7489519715309143,
0.1981540024280548
],
[
0.17900699377059937,
0.7489519715309143,
0.8018460273742676
],
[
0.6790069937705994,
0.7510480284690857,
0.8018460273742676
],
[
0.1388629972934723,
0.6722180247306824,
0.40470099449157715
],
[
0.6388630270957947,
0.8277819752693176,
0.40470099449157715
],
[
0.3611370027065277,
0.8277819752693176,
0.5952990055084229
],
[
0.8611369729042053,
0.6722180247306824,
0.5952990055084229
],
[
0.5,
0.1663925051689148,
0
],
[
0,
0.3336074948310852,
0
],
[
0.07818400114774704,
0.5,
0.19995400309562683
],
[
0.9218159914016724,
0.5,
0.8000460267066956
],
[
0.8209930062294006,
0.2510479986667633,
0.1981540024280548
],
[
0.32099300622940063,
0.2489520013332367,
0.1981540024280548
],
[
0.6790069937705994,
0.2489520013332367,
0.8018460273742676
],
[
0.17900699377059937,
0.2510479986667633,
0.8018460273742676
],
[
0.6388630270957947,
0.17221799492835999,
0.40470099449157715
],
[
0.1388629972934723,
0.32778200507164,
0.40470099449157715
],
[
0.8611369729042053,
0.32778200507164,
0.5952990055084229
],
[
0.3611370027065277,
0.17221799492835999,
0.5952990055084229
]
] |
{
"a": 4.82537841796875,
"b": 8.411999702453613,
"c": 10.147183418273926,
"alpha": 90,
"beta": 99.4731216430664,
"gamma": 90
}
| 12
|
ErNi4
|
hard_negative
| false
| null | 0
| 0.00655
| -0.373791
| true
|
[
"metallic"
] | null |
mp-1104327
|
[
"Cr",
"Se"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.7302722334861755,
0,
0.9902858138084412
],
[
0.7697277665138245,
0.5,
0.009714160114526749
],
[
0,
0.27031585574150085,
0.5
],
[
0.5,
0.22968412935733795,
0.5
],
[
0.5,
0.5,
0
],
[
0.23027221858501434,
0.5,
0.9902858138084412
],
[
0.26972776651382446,
0,
0.009714160114526749
],
[
0.5,
0.7703158855438232,
0.5
],
[
0,
0.7296841144561768,
0.5
],
[
0.022010285407304764,
0,
0.3222532570362091
],
[
0.47798970341682434,
0.5,
0.6777467131614685
],
[
0.04557586833834648,
0.5,
0.33287379145622253
],
[
0.4544241428375244,
0,
0.6671262383460999
],
[
0.2126990556716919,
0.24105986952781677,
0.16966386139392853
],
[
0.2126990556716919,
0.7589401006698608,
0.16966386139392853
],
[
0.2873009443283081,
0.2589401304721832,
0.8303361535072327
],
[
0.2873009443283081,
0.7410598993301392,
0.8303361535072327
],
[
0.5220102667808533,
0.5,
0.3222532570362091
],
[
0.9779897332191467,
0,
0.6777467131614685
],
[
0.5455758571624756,
0,
0.33287379145622253
],
[
0.9544241428375244,
0.5,
0.6671262383460999
],
[
0.7126990556716919,
0.7410598993301392,
0.16966386139392853
],
[
0.7126990556716919,
0.2589401304721832,
0.16966386139392853
],
[
0.7873009443283081,
0.7589401006698608,
0.8303361535072327
],
[
0.7873009443283081,
0.24105986952781677,
0.8303361535072327
]
] |
{
"a": 11.681975364685059,
"b": 7.247475624084473,
"c": 8.501684188842773,
"alpha": 90,
"beta": 132.31259155273438,
"gamma": 90
}
| 12
|
Cr5Se8
|
hard_negative
| false
| null | 0
| 0
| -0.812293
| true
|
[
"metallic"
] | null |
mp-1104418
|
[
"H",
"W"
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
74,
74,
74,
74
] | 28
| 2
|
[
[
0.5370889902114868,
0,
0.017090000212192535
],
[
0.4629110097885132,
0,
0.9829099774360657
],
[
0.05384700000286102,
0.5,
0.664788007736206
],
[
0.9461529850959778,
0.5,
0.33521199226379395
],
[
0.19072100520133972,
0,
0.7005559802055359
],
[
0.8092790246009827,
0,
0.2994439899921417
],
[
0.9613749980926514,
0,
0.6315140128135681
],
[
0.038624998182058334,
0,
0.3684859871864319
],
[
0.24293099343776703,
0.5,
0.8058639764785767
],
[
0.7570689916610718,
0.5,
0.19413599371910095
],
[
0.16717499494552612,
0,
0.3438349962234497
],
[
0.8328250050544739,
0,
0.6561650037765503
],
[
0.03708900138735771,
0.5,
0.017090000212192535
],
[
0.9629110097885132,
0.5,
0.9829099774360657
],
[
0.5538470149040222,
0,
0.664788007736206
],
[
0.44615301489830017,
0,
0.33521199226379395
],
[
0.6907209753990173,
0.5,
0.7005559802055359
],
[
0.3092789947986603,
0.5,
0.2994439899921417
],
[
0.46137499809265137,
0.5,
0.6315140128135681
],
[
0.5386250019073486,
0.5,
0.3684859871864319
],
[
0.7429310083389282,
0,
0.8058639764785767
],
[
0.2570689916610718,
0,
0.19413599371910095
],
[
0.6671749949455261,
0.5,
0.3438349962234497
],
[
0.3328250050544739,
0.5,
0.6561650037765503
],
[
0.8527519702911377,
0.5,
0.4793989956378937
],
[
0.14724799990653992,
0.5,
0.5206009745597839
],
[
0.3527520000934601,
0,
0.4793989956378937
],
[
0.6472480297088623,
0,
0.5206009745597839
]
] |
{
"a": 11.628527641296387,
"b": 3.0161800384521484,
"c": 7.081603050231934,
"alpha": 90,
"beta": 123.72071838378906,
"gamma": 90
}
| 12
|
H6W
|
hard_negative
| false
| null | 0
| 0.222003
| 0.222003
| true
|
[
"metallic"
] | null |
mp-1104558
|
[
"Mo",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
42,
42,
42,
42,
42,
42
] | 26
| 2
|
[
[
0.7369329929351807,
0.5,
0.8428909778594971
],
[
0.7630670070648193,
0,
0.15710900723934174
],
[
0.8611649870872498,
0,
0.8287060260772705
],
[
0.6388350129127502,
0.5,
0.17129400372505188
],
[
0.9714660048484802,
0.5,
0.7752879858016968
],
[
0.5285339951515198,
0,
0.22471199929714203
],
[
0.67494797706604,
0,
0.5806040167808533
],
[
0.82505202293396,
0.5,
0.4193960130214691
],
[
0.5714979767799377,
0.5,
0.6823980212211609
],
[
0.9285020232200623,
0,
0.3176020085811615
],
[
0.23693299293518066,
0,
0.8428909778594971
],
[
0.26306700706481934,
0.5,
0.15710900723934174
],
[
0.36116498708724976,
0.5,
0.8287060260772705
],
[
0.13883499801158905,
0,
0.17129400372505188
],
[
0.4714660048484802,
0,
0.7752879858016968
],
[
0.028534000739455223,
0.5,
0.22471199929714203
],
[
0.17494800686836243,
0.5,
0.5806040167808533
],
[
0.3250519931316376,
0,
0.4193960130214691
],
[
0.07149799913167953,
0,
0.6823980212211609
],
[
0.42850199341773987,
0.5,
0.3176020085811615
],
[
0,
0,
0
],
[
0.6219879984855652,
0,
0.9231860041618347
],
[
0.8780120015144348,
0.5,
0.07681400328874588
],
[
0.5,
0.5,
0
],
[
0.12198799848556519,
0.5,
0.9231860041618347
],
[
0.3780120015144348,
0,
0.07681400328874588
]
] |
{
"a": 20.01789093017578,
"b": 4.906333923339844,
"c": 7.418640613555908,
"alpha": 90,
"beta": 97.89958190917969,
"gamma": 90
}
| 12
|
Bi10Mo3
|
hard_negative
| false
| null | 0
| 0.348938
| 0.348938
| true
|
[
"metallic"
] | null |
mp-1105338
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 40
| 2
|
[
[
0.11645899713039398,
0,
0.3245599865913391
],
[
0.3835409879684448,
0.5,
0.6754400134086609
],
[
0.22041599452495575,
0,
0.7207130193710327
],
[
0.27958399057388306,
0.5,
0.2792870104312897
],
[
0.1724099963903427,
0,
0.020625000819563866
],
[
0.3275899887084961,
0.5,
0.9793750047683716
],
[
0.6164590120315552,
0.5,
0.3245599865913391
],
[
0.8835409879684448,
0,
0.6754400134086609
],
[
0.7204160094261169,
0.5,
0.7207130193710327
],
[
0.7795839905738831,
0,
0.2792870104312897
],
[
0.6724100112915039,
0.5,
0.020625000819563866
],
[
0.8275899887084961,
0,
0.9793750047683716
],
[
0.16979050636291504,
0,
0.5264899730682373
],
[
0.33020949363708496,
0.5,
0.4735099971294403
],
[
0.13514049351215363,
0,
0.8222489953041077
],
[
0.3648594915866852,
0.5,
0.17775100469589233
],
[
0.08621550351381302,
0,
0.11714600026607513
],
[
0.4137845039367676,
0.5,
0.8828539848327637
],
[
0.015931500121951103,
0,
0.37480399012565613
],
[
0.48406851291656494,
0.5,
0.6251959800720215
],
[
0.15442100167274475,
0.5,
0.3223530054092407
],
[
0.34557899832725525,
0,
0.6776469945907593
],
[
0.2075204998254776,
0.5,
0.0486689992249012
],
[
0.2924794852733612,
0,
0.9513310194015503
],
[
0.2480050027370453,
0,
0.2504729926586151
],
[
0.2519949972629547,
0.5,
0.7495269775390625
],
[
0.669790506362915,
0.5,
0.5264899730682373
],
[
0.830209493637085,
0,
0.4735099971294403
],
[
0.6351404786109924,
0.5,
0.8222489953041077
],
[
0.8648595213890076,
0,
0.17775100469589233
],
[
0.5862154960632324,
0.5,
0.11714600026607513
],
[
0.9137845039367676,
0,
0.8828539848327637
],
[
0.5159314870834351,
0.5,
0.37480399012565613
],
[
0.9840685129165649,
0,
0.6251959800720215
],
[
0.6544209718704224,
0,
0.3223530054092407
],
[
0.8455790281295776,
0.5,
0.6776469945907593
],
[
0.7075204849243164,
0,
0.0486689992249012
],
[
0.7924795150756836,
0.5,
0.9513310194015503
],
[
0.7480049729347229,
0.5,
0.2504729926586151
],
[
0.7519950270652771,
0,
0.7495269775390625
]
] |
{
"a": 16.519145965576172,
"b": 3.7626829147338867,
"c": 9.324102401733398,
"alpha": 90,
"beta": 101.30309295654297,
"gamma": 90
}
| 12
|
Ti3O7
|
hard_negative
| false
| null | 0
| 0.271502
| -2.885748
| true
|
[
"oxide",
"metallic"
] | null |
mp-1105985
|
[
"Mo",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 38
| 2
|
[
[
0.018564000725746155,
0.5,
0.2361540049314499
],
[
0.48143601417541504,
0,
0.7638459801673889
],
[
0.2581450045108795,
0,
0.16232700645923615
],
[
0.24185499548912048,
0.5,
0.837673008441925
],
[
0.17380699515342712,
0.5,
0.15658000111579895
],
[
0.3261930048465729,
0,
0.8434200286865234
],
[
0.09777399897575378,
0,
0.18755300343036652
],
[
0.4022260010242462,
0.5,
0.8124470114707947
],
[
0.44177699089050293,
0.5,
0.2797060012817383
],
[
0.05822300165891647,
0,
0.7202939987182617
],
[
0.3735310137271881,
0,
0.3459320068359375
],
[
0.12646900117397308,
0.5,
0.6540679931640625
],
[
0.304749995470047,
0.5,
0.4333690106868744
],
[
0.195250004529953,
0,
0.566631019115448
],
[
0.518563985824585,
0,
0.2361540049314499
],
[
0.981436014175415,
0.5,
0.7638459801673889
],
[
0.7581449747085571,
0.5,
0.16232700645923615
],
[
0.7418550252914429,
0,
0.837673008441925
],
[
0.6738070249557495,
0,
0.15658000111579895
],
[
0.8261929750442505,
0.5,
0.8434200286865234
],
[
0.5977740287780762,
0.5,
0.18755300343036652
],
[
0.9022259712219238,
0,
0.8124470114707947
],
[
0.9417769908905029,
0,
0.2797060012817383
],
[
0.5582230091094971,
0.5,
0.7202939987182617
],
[
0.8735309839248657,
0.5,
0.3459320068359375
],
[
0.6264690160751343,
0,
0.6540679931640625
],
[
0.8047500252723694,
0,
0.4333690106868744
],
[
0.6952499747276306,
0.5,
0.566631019115448
],
[
0,
0,
0
],
[
0.4198170006275177,
0,
0.03853499889373779
],
[
0.0801829993724823,
0.5,
0.9614650011062622
],
[
0.3374750018119812,
0.5,
0.0935560017824173
],
[
0.1625249981880188,
0,
0.9064440131187439
],
[
0.5,
0.5,
0
],
[
0.9198169708251953,
0.5,
0.03853499889373779
],
[
0.5801830291748047,
0,
0.9614650011062622
],
[
0.8374750018119812,
0,
0.0935560017824173
],
[
0.6625249981880188,
0.5,
0.9064440131187439
]
] |
{
"a": 29.384275436401367,
"b": 4.94504976272583,
"c": 7.3545918464660645,
"alpha": 90,
"beta": 101.44627380371094,
"gamma": 90
}
| 12
|
Bi14Mo5
|
hard_negative
| false
| null | 0
| 0.321488
| 0.321488
| true
|
[
"metallic"
] | null |
mp-11108
|
[
"P",
"Sr"
] |
[
38,
38,
38,
38,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 16
| 2
|
[
[
0.837653636932373,
0.5,
0.14470666646957397
],
[
0.16234633326530457,
0.5,
0.855293333530426
],
[
0.33765366673469543,
0,
0.14470666646957397
],
[
0.662346363067627,
0,
0.855293333530426
],
[
0.5128968358039856,
0.5,
0.3124917447566986
],
[
0.4871031939983368,
0.5,
0.6875082850456238
],
[
0.8593113422393799,
0.7467689514160156,
0.677761435508728
],
[
0.1406886875629425,
0.7467689514160156,
0.322238564491272
],
[
0.1406886875629425,
0.253231018781662,
0.322238564491272
],
[
0.8593113422393799,
0.253231018781662,
0.677761435508728
],
[
0.012896809726953506,
0,
0.3124917447566986
],
[
0.9871031641960144,
0,
0.6875082850456238
],
[
0.3593113124370575,
0.246768981218338,
0.677761435508728
],
[
0.6406886577606201,
0.246768981218338,
0.322238564491272
],
[
0.6406886577606201,
0.7532310485839844,
0.322238564491272
],
[
0.3593113124370575,
0.7532310485839844,
0.677761435508728
]
] |
{
"a": 9.192410469055176,
"b": 7.334258556365967,
"c": 5.75725793838501,
"alpha": 90,
"beta": 113.36415100097656,
"gamma": 90
}
| 12
|
SrP3
|
hard_negative
| false
| null | 0.0001
| 0.004748
| -0.749927
| false
| null | null |
mp-1120786
|
[
"V",
"Bi"
] |
[
23,
23,
23,
23,
83,
83,
83,
83,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.3562319874763489,
0.5,
0.8170689940452576
],
[
0.6437680125236511,
0.5,
0.18293100595474243
],
[
0.8562319874763489,
0,
0.8170689940452576
],
[
0.14376799762248993,
0,
0.18293100595474243
],
[
0.09124100208282471,
0.5,
0.8862800002098083
],
[
0.9087589979171753,
0.5,
0.11371999979019165
],
[
0.15780800580978394,
0,
0.5493580102920532
],
[
0.8421919941902161,
0,
0.4506419897079468
],
[
0.5912410020828247,
0,
0.8862800002098083
],
[
0.4087589979171753,
0,
0.11371999979019165
],
[
0.6578080058097839,
0.5,
0.5493580102920532
],
[
0.34219199419021606,
0.5,
0.4506419897079468
]
] |
{
"a": 10.74055004119873,
"b": 3.765765905380249,
"c": 8.437609672546387,
"alpha": 90,
"beta": 121.5445556640625,
"gamma": 90
}
| 12
|
VBi2
|
hard_negative
| false
| null | 0
| 0.229278
| 0.229278
| true
|
[
"metallic"
] | null |
mp-1120821
|
[
"V",
"Bi"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 28
| 2
|
[
[
0.9399790167808533,
0.5,
0.3536210060119629
],
[
0.5600209832191467,
0,
0.6463789939880371
],
[
0.7091289758682251,
0.5,
0.15250299870967865
],
[
0.7908710241317749,
0,
0.8474969863891602
],
[
0.6367170214653015,
0,
0.47619399428367615
],
[
0.8632829785346985,
0.5,
0.5238059759140015
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.4399789869785309,
0,
0.3536210060119629
],
[
0.06002100184559822,
0.5,
0.6463789939880371
],
[
0.20912900567054749,
0,
0.15250299870967865
],
[
0.2908709943294525,
0.5,
0.8474969863891602
],
[
0.13671700656414032,
0.5,
0.47619399428367615
],
[
0.3632830083370209,
0,
0.5238059759140015
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.7859510183334351,
0,
0.33539101481437683
],
[
0.7140489816665649,
0.5,
0.6646090149879456
],
[
0.87083899974823,
0.5,
0.04126200079917908
],
[
0.62916100025177,
0,
0.9587380290031433
],
[
0.5567939877510071,
0.5,
0.27491798996925354
],
[
0.9432060122489929,
0,
0.7250819802284241
],
[
0.28595098853111267,
0.5,
0.33539101481437683
],
[
0.21404899656772614,
0,
0.6646090149879456
],
[
0.37083899974823,
0,
0.04126200079917908
],
[
0.12916100025177002,
0.5,
0.9587380290031433
],
[
0.056793998926877975,
0,
0.27491798996925354
],
[
0.4432060122489929,
0.5,
0.7250819802284241
]
] |
{
"a": 13.808208465576172,
"b": 4.24226188659668,
"c": 10.6251859664917,
"alpha": 90,
"beta": 109.82574462890625,
"gamma": 90
}
| 12
|
V4Bi3
|
hard_negative
| false
| null | 0
| 0.258439
| 0.258439
| true
|
[
"metallic"
] | null |
mp-11329
|
[
"P",
"W"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
74,
74,
74,
74
] | 12
| 2
|
[
[
0.36178216338157654,
0.5,
0.9749961495399475
],
[
0.6382178664207458,
0.5,
0.025003880262374878
],
[
0.09978577494621277,
0.5,
0.40037772059440613
],
[
0.9002141952514648,
0.5,
0.5996223092079163
],
[
0.8617821335792542,
0,
0.9749961495399475
],
[
0.13821785151958466,
0,
0.025003880262374878
],
[
0.5997858047485352,
0,
0.40037772059440613
],
[
0.40021422505378723,
0,
0.5996223092079163
],
[
0.15798813104629517,
0,
0.707016110420227
],
[
0.8420118689537048,
0,
0.29298388957977295
],
[
0.6579881310462952,
0.5,
0.707016110420227
],
[
0.34201186895370483,
0.5,
0.29298388957977295
]
] |
{
"a": 8.478083610534668,
"b": 3.1905224323272705,
"c": 7.481522560119629,
"alpha": 90,
"beta": 119.32653045654297,
"gamma": 90
}
| 12
|
P2W
|
hard_negative
| false
| null | 0
| 0.023283
| -0.35822
| true
|
[
"metallic"
] | null |
mp-1147
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
|
[
[
0.5563024282455444,
0.5,
0.3608798086643219
],
[
0.9436975717544556,
0,
0.6391201615333557
],
[
0.6306027770042419,
0.5,
0.04453675076365471
],
[
0.8693972229957581,
0,
0.9554632306098938
],
[
0.7792048454284668,
0,
0.2631593346595764
],
[
0.7207951545715332,
0.5,
0.7368406653404236
],
[
0.056302428245544434,
0,
0.3608798086643219
],
[
0.44369757175445557,
0.5,
0.6391201615333557
],
[
0.13060280680656433,
0,
0.04453675076365471
],
[
0.36939719319343567,
0.5,
0.9554632306098938
],
[
0.2792048156261444,
0.5,
0.2631593346595764
],
[
0.2207951843738556,
0,
0.7368406653404236
],
[
0.9126129746437073,
0.5,
0.6595336198806763
],
[
0.5873870253562927,
0,
0.3404664099216461
],
[
0.8264304399490356,
0.5,
0.9448574185371399
],
[
0.6735695600509644,
0,
0.05514258146286011
],
[
0.6293390989303589,
0.5,
0.5573728084564209
],
[
0.8706609010696411,
0,
0.4426271617412567
],
[
0.7581745386123657,
0,
0.756406843662262
],
[
0.7418254613876343,
0.5,
0.24359318614006042
],
[
0.9570199251174927,
0,
0.15352584421634674
],
[
0.5429800748825073,
0.5,
0.8464741706848145
],
[
0.41261300444602966,
0,
0.6595336198806763
],
[
0.08738700300455093,
0.5,
0.3404664099216461
],
[
0.32643043994903564,
0,
0.9448574185371399
],
[
0.17356957495212555,
0.5,
0.05514258146286011
],
[
0.1293390840291977,
0,
0.5573728084564209
],
[
0.3706609010696411,
0.5,
0.4426271617412567
],
[
0.2581745386123657,
0.5,
0.756406843662262
],
[
0.24182544648647308,
0,
0.24359318614006042
],
[
0.4570198953151703,
0.5,
0.15352584421634674
],
[
0.04298010095953941,
0,
0.8464741706848145
]
] |
{
"a": 9.726244926452637,
"b": 3.8369550704956055,
"c": 9.314247131347656,
"alpha": 90,
"beta": 91.15515899658203,
"gamma": 90
}
| 12
|
Ti3O5
|
hard_negative
| false
| null | 0
| 0.002191
| -3.379943
| true
|
[
"oxide",
"metallic"
] | null |
mp-11675
|
[
"Nb",
"Te"
] |
[
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 18
| 2
|
[
[
0,
0,
0
],
[
0.36170101165771484,
0,
0.7103850245475769
],
[
0.13829898834228516,
0.5,
0.2896149456501007
],
[
0.5,
0.5,
0
],
[
0.8617010116577148,
0.5,
0.7103850245475769
],
[
0.6382989883422852,
0,
0.2896149456501007
],
[
0.3535858988761902,
0,
0.9845779538154602
],
[
0.14641408622264862,
0.5,
0.015422049909830093
],
[
0.206171452999115,
0.5,
0.6176109910011292
],
[
0.293828547000885,
0,
0.38238900899887085
],
[
0.006147009786218405,
0,
0.30406779050827026
],
[
0.49385300278663635,
0.5,
0.6959322094917297
],
[
0.8535858988761902,
0.5,
0.9845779538154602
],
[
0.6464141011238098,
0,
0.015422049909830093
],
[
0.706171452999115,
0,
0.6176109910011292
],
[
0.793828547000885,
0.5,
0.38238900899887085
],
[
0.506147027015686,
0.5,
0.30406779050827026
],
[
0.993852972984314,
0,
0.6959322094917297
]
] |
{
"a": 15.06776237487793,
"b": 3.700552463531494,
"c": 9.607357025146484,
"alpha": 90,
"beta": 111.451171875,
"gamma": 90
}
| 12
|
NbTe2
|
hard_negative
| false
| null | 0
| 0
| -0.742439
| true
|
[
"metallic"
] | null |
mp-11687
|
[
"V",
"Te"
] |
[
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 18
| 2
|
[
[
0,
0,
0
],
[
0.14705127477645874,
0.5,
0.30445706844329834
],
[
0.35294872522354126,
0,
0.6955429315567017
],
[
0.5,
0.5,
0
],
[
0.6470512747764587,
0,
0.30445706844329834
],
[
0.8529487252235413,
0.5,
0.6955429315567017
],
[
0.1406736522912979,
0.5,
0.02068204991519451
],
[
0.3593263626098633,
0,
0.9793179631233215
],
[
0.2923087179660797,
0,
0.37733110785484314
],
[
0.2076912820339203,
0.5,
0.6226689219474792
],
[
0.483976274728775,
0.5,
0.6979540586471558
],
[
0.016023719683289528,
0,
0.30204594135284424
],
[
0.6406736373901367,
0,
0.02068204991519451
],
[
0.8593263626098633,
0.5,
0.9793179631233215
],
[
0.7923087477684021,
0.5,
0.37733110785484314
],
[
0.7076912522315979,
0,
0.6226689219474792
],
[
0.9839763045310974,
0,
0.6979540586471558
],
[
0.5160236954689026,
0.5,
0.30204594135284424
]
] |
{
"a": 14.605448722839355,
"b": 3.808410882949829,
"c": 9.268830299377441,
"alpha": 90,
"beta": 109.43521881103516,
"gamma": 90
}
| 12
|
VTe2
|
hard_negative
| false
| null | 0
| 0
| -0.607789
| true
|
[
"metallic"
] | null |
mp-11690
|
[
"P",
"Tc"
] |
[
43,
43,
43,
43,
43,
43,
43,
43,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20
| 2
|
[
[
0.8667160868644714,
0.5,
0.1455364227294922
],
[
0.13328388333320618,
0.5,
0.8544635772705078
],
[
0.750272810459137,
0.5,
0.3632345497608185
],
[
0.24972717463970184,
0.5,
0.6367654204368591
],
[
0.3667161166667938,
0,
0.1455364227294922
],
[
0.6332839131355286,
0,
0.8544635772705078
],
[
0.25027281045913696,
0,
0.3632345497608185
],
[
0.749727189540863,
0,
0.6367654204368591
],
[
0.097883440554142,
0,
0.6293310523033142
],
[
0.9021165370941162,
0,
0.3706689476966858
],
[
0.9101147055625916,
0.5,
0.6772536635398865
],
[
0.08988530188798904,
0.5,
0.3227463662624359
],
[
0.3899153470993042,
0.5,
0.9607414603233337
],
[
0.6100846529006958,
0.5,
0.03925852105021477
],
[
0.5978834629058838,
0.5,
0.6293310523033142
],
[
0.4021165668964386,
0.5,
0.3706689476966858
],
[
0.41011470556259155,
0,
0.6772536635398865
],
[
0.5898852944374084,
0,
0.3227463662624359
],
[
0.8899153470993042,
0,
0.9607414603233337
],
[
0.1100846454501152,
0,
0.03925852105021477
]
] |
{
"a": 12.333261489868164,
"b": 3.107997417449951,
"c": 9.007469177246094,
"alpha": 90,
"beta": 123.95054626464844,
"gamma": 90
}
| 12
|
Tc2P3
|
hard_negative
| false
| null | 0
| 0.007011
| -0.584609
| true
|
[
"metallic"
] | null |
mp-11696
|
[
"As",
"W"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
74,
74,
74,
74,
74,
74,
74,
74
] | 20
| 2
|
[
[
0.8941680192947388,
0,
0.3685280680656433
],
[
0.10583200305700302,
0,
0.6314719319343567
],
[
0.08536958694458008,
0.5,
0.3134651184082031
],
[
0.9146304130554199,
0.5,
0.6865348815917969
],
[
0.6241660118103027,
0.5,
0.04545656964182854
],
[
0.3758339583873749,
0.5,
0.95454341173172
],
[
0.3941679894924164,
0.5,
0.3685280680656433
],
[
0.6058319807052612,
0.5,
0.6314719319343567
],
[
0.5853695869445801,
0,
0.3134651184082031
],
[
0.4146304130554199,
0,
0.6865348815917969
],
[
0.12416603416204453,
0,
0.04545656964182854
],
[
0.8758339881896973,
0,
0.95454341173172
],
[
0.15307259559631348,
0.5,
0.8733215928077698
],
[
0.8469274044036865,
0.5,
0.12667837738990784
],
[
0.2521725594997406,
0.5,
0.6274375319480896
],
[
0.7478274703025818,
0.5,
0.3725624680519104
],
[
0.6530725955963135,
0,
0.8733215928077698
],
[
0.3469274044036865,
0,
0.12667837738990784
],
[
0.7521725296974182,
0,
0.6274375319480896
],
[
0.2478274554014206,
0,
0.3725624680519104
]
] |
{
"a": 13.325901985168457,
"b": 3.3291542530059814,
"c": 9.6041259765625,
"alpha": 90,
"beta": 124.74710083007812,
"gamma": 90
}
| 12
|
As3W2
|
hard_negative
| false
| null | 0
| 0
| -0.09277
| true
|
[
"metallic"
] | null |
mp-11697
|
[
"Sb",
"Ta"
] |
[
73,
73,
73,
73,
51,
51,
51,
51,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.6511431336402893,
0.5,
0.1889900267124176
],
[
0.3488568663597107,
0.5,
0.8110100030899048
],
[
0.1511431187391281,
0,
0.1889900267124176
],
[
0.8488568663597107,
0,
0.8110100030899048
],
[
0.8517158031463623,
0,
0.46470004320144653
],
[
0.14828422665596008,
0,
0.5352999567985535
],
[
0.595382809638977,
0,
0.8896886110305786
],
[
0.40461722016334534,
0,
0.11031141132116318
],
[
0.3517157733440399,
0.5,
0.46470004320144653
],
[
0.6482841968536377,
0.5,
0.5352999567985535
],
[
0.09538278728723526,
0.5,
0.8896886110305786
],
[
0.904617190361023,
0.5,
0.11031141132116318
]
] |
{
"a": 10.275339126586914,
"b": 3.6977572441101074,
"c": 8.358004570007324,
"alpha": 90,
"beta": 120.52932739257812,
"gamma": 90
}
| 12
|
TaSb2
|
hard_negative
| false
| null | 0
| 0
| -0.168086
| true
|
[
"metallic"
] | null |
mp-1173004
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
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
] | 44
| 2
|
[
[
0.5014020204544067,
0.2615930140018463,
0.23273499310016632
],
[
0.7460039854049683,
0.5,
0.720363974571228
],
[
0.5014020204544067,
0.7384070158004761,
0.23273499310016632
],
[
0.49859800934791565,
0.2615930140018463,
0.7672650218009949
],
[
0.49859800934791565,
0.7384070158004761,
0.7672650218009949
],
[
0.25399601459503174,
0.5,
0.2796359956264496
],
[
0.0014019999653100967,
0.7615929841995239,
0.23273499310016632
],
[
0.24600400030612946,
0,
0.720363974571228
],
[
0.0014019999653100967,
0.23840700089931488,
0.23273499310016632
],
[
0.9985979795455933,
0.7615929841995239,
0.7672650218009949
],
[
0.9985979795455933,
0.23840700089931488,
0.7672650218009949
],
[
0.7539960145950317,
0,
0.2796359956264496
],
[
0.6324999928474426,
0.27901899814605713,
0.655426025390625
],
[
0.5925350189208984,
0.5,
0.35436001420021057
],
[
0.40746501088142395,
0.5,
0.6456400156021118
],
[
0.3675000071525574,
0.7209810018539429,
0.3445740044116974
],
[
0.6324999928474426,
0.7209810018539429,
0.655426025390625
],
[
0.3675000071525574,
0.27901899814605713,
0.3445740044116974
],
[
0.40590500831604004,
0,
0.15730099380016327
],
[
0.8775604963302612,
0.7143294811248779,
0.8556550145149231
],
[
0.8775604963302612,
0.2856704890727997,
0.8556550145149231
],
[
0.12243950366973877,
0.7143294811248779,
0.1443450003862381
],
[
0.12243950366973877,
0.2856704890727997,
0.1443450003862381
],
[
0.59409499168396,
0,
0.8426989912986755
],
[
0.378713995218277,
0.5,
0.1334960013628006
],
[
0.6212859749794006,
0.5,
0.8665040135383606
],
[
0.36869001388549805,
0,
0.6314859986305237
],
[
0.631309986114502,
0,
0.3685140013694763
],
[
0.13249999284744263,
0.7790189981460571,
0.655426025390625
],
[
0.09253499656915665,
0,
0.35436001420021057
],
[
0.9074649810791016,
0,
0.6456400156021118
],
[
0.8675000071525574,
0.22098100185394287,
0.3445740044116974
],
[
0.13249999284744263,
0.22098100185394287,
0.655426025390625
],
[
0.8675000071525574,
0.7790189981460571,
0.3445740044116974
],
[
0.90590500831604,
0.5,
0.15730099380016327
],
[
0.37756049633026123,
0.21432949602603912,
0.8556550145149231
],
[
0.37756049633026123,
0.7856705188751221,
0.8556550145149231
],
[
0.6224395036697388,
0.21432949602603912,
0.1443450003862381
],
[
0.6224395036697388,
0.7856705188751221,
0.1443450003862381
],
[
0.09409499913454056,
0.5,
0.8426989912986755
],
[
0.8787140250205994,
0,
0.1334960013628006
],
[
0.12128599733114243,
0,
0.8665040135383606
],
[
0.868690013885498,
0.5,
0.6314859986305237
],
[
0.13131000101566315,
0.5,
0.3685140013694763
]
] |
{
"a": 10.859773635864258,
"b": 6.194873809814453,
"c": 10.420066833496094,
"alpha": 90,
"beta": 111.34765625,
"gamma": 90
}
| 12
|
Mo3O8
|
general_inorganic
| false
| null | 1.2265
| 0.253951
| -1.698087
| false
|
[
"oxide"
] | null |
mp-1173028
|
[
"O",
"Nd"
] |
[
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0.8497440218925476,
0.5,
0.7051230072975159
],
[
0.6502559781074524,
0,
0.29487699270248413
],
[
0.3497439920902252,
0,
0.7051230072975159
],
[
0.1502559930086136,
0.5,
0.29487699270248413
],
[
0.7698349952697754,
0,
0.6869620084762573
],
[
0.5457479953765869,
0,
0.9298070073127747
],
[
0.7301650047302246,
0.5,
0.3130379915237427
],
[
0.636588990688324,
0.5,
0.44679901003837585
],
[
0.863411009311676,
0,
0.5532010197639465
],
[
0.9542520046234131,
0.5,
0.07019300013780594
],
[
0.2698349952697754,
0.5,
0.6869620084762573
],
[
0.04574799910187721,
0.5,
0.9298070073127747
],
[
0.2301650047302246,
0,
0.3130379915237427
],
[
0.13658900558948517,
0,
0.44679901003837585
],
[
0.363411009311676,
0.5,
0.5532010197639465
],
[
0.4542520046234131,
0,
0.07019300013780594
]
] |
{
"a": 11.452157974243164,
"b": 4.4649481773376465,
"c": 6.374096393585205,
"alpha": 90,
"beta": 104.6446304321289,
"gamma": 90
}
| 12
|
NdO3
|
general_inorganic
| false
| null | 2.1102
| 0.175237
| -2.194506
| false
|
[
"oxide"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.