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-1077017
|
[
"V",
"Hf"
] |
[
72,
72,
72,
72,
23,
23,
23,
23,
23,
23,
23,
23
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0.75,
0,
0.875
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.25,
0.5,
0.375
],
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
]
] |
{
"a": 5.297590732574463,
"b": 5.297590732574463,
"c": 7.131133079528809,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
HfV2
|
hard_negative
| false
| null | 0
| 0.038371
| 0.038371
| true
|
[
"metallic"
] | null |
mp-1077147
|
[
"Si",
"Ho"
] |
[
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.3319830000400543
],
[
0.5,
0.5,
0.4180169999599457
],
[
0,
0.5,
0.16801699995994568
],
[
0,
0,
0.08198300004005432
],
[
0.5,
0,
0.8319829702377319
],
[
0,
0,
0.9180170297622681
],
[
0.5,
0,
0.6680170297622681
],
[
0.5,
0.5,
0.5819829702377319
]
] |
{
"a": 3.950874090194702,
"b": 3.950874090194702,
"c": 14.702301979064941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
HoSi2
|
hard_negative
| false
| null | 0
| 0.078275
| -0.555625
| true
|
[
"metallic"
] | null |
mp-1077267
|
[
"Si",
"Er"
] |
[
68,
68,
68,
68,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.16902902722358704
],
[
0.5,
0.5,
0.08097098022699356
],
[
0.5,
0,
0.33097097277641296
],
[
0,
0,
0.41902902722358704
],
[
0,
0.5,
0.6690289974212646
],
[
0,
0,
0.5809710025787354
],
[
0,
0.5,
0.8309710025787354
],
[
0.5,
0.5,
0.9190289974212646
]
] |
{
"a": 3.8752059936523438,
"b": 3.8752059936523438,
"c": 14.923905372619629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ErSi2
|
hard_negative
| false
| null | 0
| 0.070167
| -0.521247
| true
|
[
"metallic"
] | null |
mp-1077398
|
[
"Si",
"Tb"
] |
[
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.332609623670578
],
[
0.5,
0.5,
0.417390376329422
],
[
0,
0.5,
0.1673903912305832
],
[
0.5,
0.5,
0.5826095938682556
],
[
0.5,
0,
0.8326095938682556
],
[
0,
0,
0.9173904061317444
],
[
0.5,
0,
0.6673904061317444
],
[
0,
0,
0.0826096162199974
]
] |
{
"a": 3.987321615219116,
"b": 3.987321615219116,
"c": 14.464969635009766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
TbSi2
|
hard_negative
| false
| null | 0
| 0.025581
| -0.584976
| true
|
[
"metallic"
] | null |
mp-1077404
|
[
"Si",
"Yb"
] |
[
70,
70,
70,
70,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0.08061158657073975
],
[
0,
0.5,
0.33061158657073975
],
[
0,
0.5,
0.16938841342926025
],
[
0.5,
0.5,
0.41938841342926025
],
[
0.5,
0.5,
0.5806115865707397
],
[
0.5,
0,
0.8306115865707397
],
[
0.5,
0,
0.6693884134292603
],
[
0,
0,
0.9193884134292603
]
] |
{
"a": 3.840710163116455,
"b": 3.840710163116455,
"c": 14.965097427368164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
YbSi2
|
hard_negative
| false
| null | 0
| 0.107018
| -0.486309
| true
|
[
"metallic"
] | null |
mp-1080295
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.458391010761261
],
[
0.5,
0.5,
0.291608989238739
],
[
0,
0.5,
0.04160900041460991
],
[
0,
0,
0.2083909958600998
],
[
0.5,
0,
0.958391010761261
],
[
0,
0,
0.791608989238739
],
[
0.5,
0,
0.541608989238739
],
[
0.5,
0.5,
0.708391010761261
]
] |
{
"a": 5.566666126251221,
"b": 5.566666126251221,
"c": 13.669642448425293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
CeSe2
|
general_inorganic
| false
| null | 0.5192
| 0.118848
| -1.82028
| false
| null | null |
mp-1080352
|
[
"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
|
[
[
0.17326225340366364,
0.1689702719449997,
0.3084825873374939
],
[
0.8267377614974976,
0.8310297131538391,
0.3084825873374939
],
[
0.6732622385025024,
0.1689702719449997,
0.4415174126625061
],
[
0.32673773169517517,
0.8310297131538391,
0.4415174126625061
],
[
0.8267377614974976,
0.1689702719449997,
0.3084825873374939
],
[
0.17326225340366364,
0.8310297131538391,
0.3084825873374939
],
[
0.32673773169517517,
0.1689702719449997,
0.4415174126625061
],
[
0.6732622385025024,
0.8310297131538391,
0.4415174126625061
],
[
0.3310297429561615,
0.32673773169517517,
0.1915173977613449
],
[
0.6689702868461609,
0.6732622385025024,
0.1915173977613449
],
[
0.3310297429561615,
0.8267377614974976,
0.05848259478807449
],
[
0.6689702868461609,
0.17326225340366364,
0.05848259478807449
],
[
0.6689702868461609,
0.32673773169517517,
0.1915173977613449
],
[
0.3310297429561615,
0.6732622385025024,
0.1915173977613449
],
[
0.6689702868461609,
0.8267377614974976,
0.05848259478807449
],
[
0.3310297429561615,
0.17326225340366364,
0.05848259478807449
],
[
0.6732622385025024,
0.6689702868461609,
0.8084825873374939
],
[
0.32673773169517517,
0.3310297429561615,
0.8084825873374939
],
[
0.17326225340366364,
0.6689702868461609,
0.9415174126625061
],
[
0.8267377614974976,
0.3310297429561615,
0.9415174126625061
],
[
0.32673773169517517,
0.6689702868461609,
0.8084825873374939
],
[
0.6732622385025024,
0.3310297429561615,
0.8084825873374939
],
[
0.8267377614974976,
0.6689702868461609,
0.9415174126625061
],
[
0.17326225340366364,
0.3310297429561615,
0.9415174126625061
],
[
0.8310297131538391,
0.8267377614974976,
0.6915174126625061
],
[
0.1689702719449997,
0.17326225340366364,
0.6915174126625061
],
[
0.8310297131538391,
0.32673773169517517,
0.5584825873374939
],
[
0.1689702719449997,
0.6732622385025024,
0.5584825873374939
],
[
0.1689702719449997,
0.8267377614974976,
0.6915174126625061
],
[
0.8310297131538391,
0.17326225340366364,
0.6915174126625061
],
[
0.1689702719449997,
0.32673773169517517,
0.5584825873374939
],
[
0.8310297131538391,
0.6732622385025024,
0.5584825873374939
],
[
0.7708516120910645,
0.7291483879089355,
0.25
],
[
0.22914835810661316,
0.27085164189338684,
0.25
],
[
0.7708516120910645,
0.22914835810661316,
0
],
[
0.22914835810661316,
0.7708516120910645,
0
],
[
0.22914835810661316,
0.7291483879089355,
0.25
],
[
0.7708516120910645,
0.27085164189338684,
0.25
],
[
0.22914835810661316,
0.22914835810661316,
0
],
[
0.7708516120910645,
0.7708516120910645,
0
],
[
0.5,
0.8088516592979431,
0.43306809663772583
],
[
0.5,
0.19114834070205688,
0.43306809663772583
],
[
0,
0.8088516592979431,
0.31693190336227417
],
[
0,
0.19114834070205688,
0.31693190336227417
],
[
0.6911483407020569,
0,
0.06693190336227417
],
[
0.3088516592979431,
0,
0.06693190336227417
],
[
0.6911483407020569,
0.5,
0.18306809663772583
],
[
0.3088516592979431,
0.5,
0.18306809663772583
],
[
0.286696195602417,
0,
0.4567546844482422
],
[
0.713303804397583,
0,
0.4567546844482422
],
[
0.786696195602417,
0,
0.2932453155517578
],
[
0.213303804397583,
0,
0.2932453155517578
],
[
0.5,
0.213303804397583,
0.04324531555175781
],
[
0.5,
0.786696195602417,
0.04324531555175781
],
[
0.5,
0.713303804397583,
0.2067546844482422
],
[
0.5,
0.286696195602417,
0.2067546844482422
],
[
0.75,
0.7786655426025391,
0.375
],
[
0.25,
0.22133447229862213,
0.375
],
[
0.25,
0.7786655426025391,
0.375
],
[
0.75,
0.22133447229862213,
0.375
],
[
0.7213344573974609,
0.75,
0.125
],
[
0.27866554260253906,
0.25,
0.125
],
[
0.7213344573974609,
0.25,
0.125
],
[
0.27866554260253906,
0.75,
0.125
],
[
0.27085164189338684,
0.22914835810661316,
0.75
],
[
0.7291483879089355,
0.7708516120910645,
0.75
],
[
0.27085164189338684,
0.7291483879089355,
0.5
],
[
0.7291483879089355,
0.27085164189338684,
0.5
],
[
0.7291483879089355,
0.22914835810661316,
0.75
],
[
0.27085164189338684,
0.7708516120910645,
0.75
],
[
0.7291483879089355,
0.7291483879089355,
0.5
],
[
0.27085164189338684,
0.27085164189338684,
0.5
],
[
0,
0.3088516592979431,
0.9330680966377258
],
[
0,
0.6911483407020569,
0.9330680966377258
],
[
0.5,
0.3088516592979431,
0.8169319033622742
],
[
0.5,
0.6911483407020569,
0.8169319033622742
],
[
0.19114834070205688,
0.5,
0.5669319033622742
],
[
0.8088516592979431,
0.5,
0.5669319033622742
],
[
0.19114834070205688,
0,
0.6830680966377258
],
[
0.8088516592979431,
0,
0.6830680966377258
],
[
0.786696195602417,
0.5,
0.9567546844482422
],
[
0.213303804397583,
0.5,
0.9567546844482422
],
[
0.286696195602417,
0.5,
0.7932453155517578
],
[
0.713303804397583,
0.5,
0.7932453155517578
],
[
0,
0.713303804397583,
0.5432453155517578
],
[
0,
0.286696195602417,
0.5432453155517578
],
[
0,
0.213303804397583,
0.7067546844482422
],
[
0,
0.786696195602417,
0.7067546844482422
],
[
0.25,
0.27866554260253906,
0.875
],
[
0.75,
0.7213344573974609,
0.875
],
[
0.75,
0.27866554260253906,
0.875
],
[
0.25,
0.7213344573974609,
0.875
],
[
0.22133447229862213,
0.25,
0.625
],
[
0.7786655426025391,
0.75,
0.625
],
[
0.22133447229862213,
0.75,
0.625
],
[
0.7786655426025391,
0.25,
0.625
]
] |
{
"a": 15.395421028137207,
"b": 15.395421028137207,
"c": 34.6944465637207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
CeSe2
|
general_inorganic
| false
| null | 0.9956
| 0.54532
| -1.393808
| false
| null | null |
mp-1080525
|
[
"B",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | 16
| 2
|
[
[
0,
0,
0.8015053272247314
],
[
0,
0.5,
0.05150531977415085
],
[
0.5,
0,
0.9484946727752686
],
[
0.5,
0.5,
0.6984946727752686
],
[
0.5,
0.5,
0.30150532722473145
],
[
0.5,
0,
0.5515053272247314
],
[
0,
0.5,
0.44849467277526855
],
[
0,
0,
0.19849467277526855
],
[
0.5,
0.5,
0.8424408435821533
],
[
0.5,
0,
0.09244085848331451
],
[
0,
0.5,
0.9075591564178467
],
[
0,
0,
0.6575591564178467
],
[
0,
0,
0.3424408435821533
],
[
0,
0.5,
0.5924408435821533
],
[
0.5,
0,
0.4075591564178467
],
[
0.5,
0.5,
0.15755914151668549
]
] |
{
"a": 2.917518377304077,
"b": 2.917518377304077,
"c": 15.333540916442871,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
FeB
|
hard_negative
| false
| null | 0
| 0.0084
| -0.379547
| true
|
[
"metallic"
] | null |
mp-1080664
|
[
"B",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5
] | 16
| 2
|
[
[
0.5,
0.5,
0.6975666880607605
],
[
0.5,
0,
0.9475666880607605
],
[
0,
0.5,
0.052433308213949203
],
[
0,
0,
0.8024333119392395
],
[
0,
0,
0.1975666880607605
],
[
0,
0.5,
0.4475666880607605
],
[
0.5,
0,
0.5524333119392395
],
[
0.5,
0.5,
0.3024333119392395
],
[
0.5,
0.5,
0.842272162437439
],
[
0.5,
0,
0.09227216988801956
],
[
0,
0.5,
0.907727837562561
],
[
0,
0,
0.657727837562561
],
[
0,
0,
0.34227216243743896
],
[
0,
0.5,
0.592272162437439
],
[
0.5,
0,
0.40772783756256104
],
[
0.5,
0.5,
0.15772782266139984
]
] |
{
"a": 2.900481700897217,
"b": 2.900481700897217,
"c": 15.603036880493164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
CrB
|
hard_negative
| false
| null | 0
| 0
| -0.410764
| true
|
[
"metallic"
] | null |
mp-1101174
|
[
"N",
"W"
] |
[
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.302623987197876
],
[
0,
0.5,
0.447376012802124
],
[
0,
0.5,
0.05262399837374687
],
[
0,
0,
0.19737599790096283
],
[
0,
0,
0.802623987197876
],
[
0.5,
0,
0.947376012802124
],
[
0.5,
0,
0.552623987197876
],
[
0.5,
0.5,
0.697376012802124
]
] |
{
"a": 3.7927300930023193,
"b": 3.7927300930023193,
"c": 10.62999153137207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
WN2
|
hard_negative
| false
| null | 0
| 0.200258
| -0.264163
| true
|
[
"metallic"
] | null |
mp-1102064
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0,
0.5,
0.33151400089263916
],
[
0.5,
0.5,
0.41848599910736084
],
[
0,
0.5,
0.16848599910736084
],
[
0,
0,
0.08151400089263916
],
[
0.5,
0,
0.8315140008926392
],
[
0,
0,
0.9184859991073608
],
[
0.5,
0,
0.6684859991073608
],
[
0.5,
0.5,
0.5815140008926392
],
[
0.5,
0,
0.00028899998869746923
],
[
0.5,
0.5,
0.24971100687980652
],
[
0.5,
0,
0.4997110068798065
],
[
0,
0,
0.2502889931201935
],
[
0.5,
0,
0.16954100131988525
],
[
0.5,
0.5,
0.08045899868011475
],
[
0.5,
0,
0.33045899868011475
],
[
0,
0,
0.41954100131988525
],
[
0,
0.5,
0.5002890229225159
],
[
0,
0,
0.7497109770774841
],
[
0,
0.5,
0.9997109770774841
],
[
0.5,
0.5,
0.7502890229225159
],
[
0,
0.5,
0.6695410013198853
],
[
0,
0,
0.5804589986801147
],
[
0,
0.5,
0.8304589986801147
],
[
0.5,
0.5,
0.9195410013198853
]
] |
{
"a": 4.115781784057617,
"b": 4.115781784057617,
"c": 26.136634826660156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
MgAl2
|
hard_negative
| false
| null | 0
| 0.041606
| 0.029713
| true
|
[
"metallic"
] | null |
mp-1102067
|
[
"Sn",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 24
| 2
|
[
[
0,
0.5,
0.3246895968914032
],
[
0.5,
0.5,
0.4253104031085968
],
[
0,
0.5,
0.175310418009758
],
[
0,
0,
0.074689581990242
],
[
0.5,
0,
0.8246895670890808
],
[
0,
0,
0.9253104329109192
],
[
0.5,
0,
0.6753104329109192
],
[
0.5,
0.5,
0.5746895670890808
],
[
0.5,
0,
0.0016384449554607272
],
[
0.5,
0.5,
0.24836155772209167
],
[
0.5,
0,
0.4983615577220917
],
[
0,
0,
0.2516384422779083
],
[
0.5,
0,
0.16197407245635986
],
[
0.5,
0.5,
0.08802592754364014
],
[
0.5,
0,
0.33802592754364014
],
[
0,
0,
0.41197407245635986
],
[
0,
0.5,
0.5016384720802307
],
[
0,
0,
0.7483615279197693
],
[
0,
0.5,
0.9983615279197693
],
[
0.5,
0.5,
0.7516384720802307
],
[
0,
0.5,
0.6619740724563599
],
[
0,
0,
0.5880259275436401
],
[
0,
0.5,
0.8380259275436401
],
[
0.5,
0.5,
0.9119740724563599
]
] |
{
"a": 4.599496841430664,
"b": 4.599496841430664,
"c": 29.700958251953125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
PuSn2
|
hard_negative
| false
| null | 0
| 0
| -0.498239
| true
|
[
"metallic"
] | null |
mp-1102374
|
[
"Pb",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 24
| 2
|
[
[
0,
0.5,
0.3291440010070801
],
[
0.5,
0.5,
0.4208559989929199
],
[
0,
0.5,
0.17085599899291992
],
[
0,
0,
0.07914400100708008
],
[
0.5,
0,
0.8291440010070801
],
[
0,
0,
0.9208559989929199
],
[
0.5,
0,
0.6708559989929199
],
[
0.5,
0.5,
0.5791440010070801
],
[
0.5,
0,
0.0003980000037699938
],
[
0.5,
0.5,
0.24960200488567352
],
[
0.5,
0,
0.49960198998451233
],
[
0,
0,
0.25039801001548767
],
[
0.5,
0,
0.16319400072097778
],
[
0.5,
0.5,
0.08680599927902222
],
[
0.5,
0,
0.3368059992790222
],
[
0,
0,
0.4131940007209778
],
[
0,
0.5,
0.5003979802131653
],
[
0,
0,
0.7496020197868347
],
[
0,
0.5,
0.9996020197868347
],
[
0.5,
0.5,
0.7503979802131653
],
[
0,
0.5,
0.6631940007209778
],
[
0,
0,
0.5868059992790222
],
[
0,
0.5,
0.8368059992790222
],
[
0.5,
0.5,
0.9131940007209778
]
] |
{
"a": 4.80593204498291,
"b": 4.80593204498291,
"c": 29.986988067626953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
PuPb2
|
hard_negative
| false
| null | 0
| 0.037501
| -0.009446
| true
|
[
"metallic"
] | null |
mp-1102891
|
[
"Eu",
"Bi"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 24
| 2
|
[
[
0,
0,
0.5734919309616089
],
[
0.5,
0,
0.3234919607639313
],
[
0.5,
0,
0.17650803923606873
],
[
0,
0,
0.4265080392360687
],
[
0.5,
0.5,
0.07349196076393127
],
[
0,
0.5,
0.8234919309616089
],
[
0,
0.5,
0.6765080690383911
],
[
0.5,
0.5,
0.9265080690383911
],
[
0.5,
0.5,
0.5932243466377258
],
[
0,
0.5,
0.34322431683540344
],
[
0,
0.5,
0.15677566826343536
],
[
0.5,
0.5,
0.40677568316459656
],
[
0.5,
0.5,
0.25193434953689575
],
[
0.5,
0,
0.5019343495368958
],
[
0,
0.5,
0.49806565046310425
],
[
0,
0,
0.24806565046310425
],
[
0,
0,
0.09322432428598404
],
[
0.5,
0,
0.8432243466377258
],
[
0.5,
0,
0.6567756533622742
],
[
0,
0,
0.9067756533622742
],
[
0,
0,
0.7519343495368958
],
[
0,
0.5,
0.0019343449966982007
],
[
0.5,
0,
0.9980656504631042
],
[
0.5,
0.5,
0.7480656504631042
]
] |
{
"a": 4.684757232666016,
"b": 4.684757232666016,
"c": 34.21755599975586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
EuBi2
|
hard_negative
| false
| null | 0
| 0.01187
| -0.704205
| true
|
[
"metallic"
] | null |
mp-1103021
|
[
"Pr",
"Pb"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 24
| 2
|
[
[
0,
0.5,
0.3227555751800537
],
[
0.5,
0.5,
0.4272444248199463
],
[
0,
0.5,
0.1772444248199463
],
[
0,
0,
0.07275556772947311
],
[
0.5,
0,
0.8227555751800537
],
[
0,
0,
0.9272444248199463
],
[
0.5,
0,
0.6772444248199463
],
[
0.5,
0.5,
0.5727555751800537
],
[
0.5,
0,
0.0000548999996681232
],
[
0.5,
0.5,
0.24994510412216187
],
[
0.5,
0,
0.49994510412216187
],
[
0,
0,
0.25005489587783813
],
[
0.5,
0,
0.158221036195755
],
[
0.5,
0.5,
0.091778963804245
],
[
0.5,
0,
0.341778963804245
],
[
0,
0,
0.408221036195755
],
[
0,
0.5,
0.5000548958778381
],
[
0,
0,
0.7499451041221619
],
[
0,
0.5,
0.9999451041221619
],
[
0.5,
0.5,
0.7500548958778381
],
[
0,
0.5,
0.6582210063934326
],
[
0,
0,
0.5917789936065674
],
[
0,
0.5,
0.8417789936065674
],
[
0.5,
0.5,
0.9082210063934326
]
] |
{
"a": 4.686818599700928,
"b": 4.686818599700928,
"c": 33.22434997558594,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
PrPb2
|
hard_negative
| false
| null | 0
| 0
| -0.604621
| true
|
[
"metallic"
] | null |
mp-1104060
|
[
"H",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 2
|
[
[
0,
0.5,
0.9963786005973816
],
[
0,
0,
0.7463786005973816
],
[
0.5,
0,
0.0036213749554008245
],
[
0.5,
0.5,
0.7536213994026184
],
[
0.5,
0,
0.496378630399704
],
[
0.5,
0.5,
0.24637863039970398
],
[
0,
0.5,
0.5036213994026184
],
[
0,
0,
0.253621369600296
],
[
0.2306441366672516,
0.25,
0.125
],
[
0.7693558931350708,
0.75,
0.125
],
[
0.25,
0.7693558931350708,
0.875
],
[
0.75,
0.2306441366672516,
0.875
],
[
0.7693558931350708,
0.25,
0.125
],
[
0.2306441366672516,
0.75,
0.125
],
[
0.75,
0.7693558931350708,
0.875
],
[
0.25,
0.2306441366672516,
0.875
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.7306441068649292,
0.75,
0.625
],
[
0.2693558633327484,
0.25,
0.625
],
[
0.75,
0.2693558633327484,
0.375
],
[
0.25,
0.7306441068649292,
0.375
],
[
0.2693558633327484,
0.75,
0.625
],
[
0.7306441068649292,
0.25,
0.625
],
[
0.25,
0.2693558633327484,
0.375
],
[
0.75,
0.7306441068649292,
0.375
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
]
] |
{
"a": 5.429152965545654,
"b": 5.429152965545654,
"c": 10.978322982788086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Nd2H5
|
hard_negative
| false
| null | 0
| 0.005455
| -0.692368
| true
|
[
"metallic"
] | null |
mp-1104579
|
[
"H",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 2
|
[
[
0,
0.5,
0.006209604907780886
],
[
0.5,
0.5,
0.2562096118927002
],
[
0.5,
0,
0.9937903881072998
],
[
0,
0,
0.2437903881072998
],
[
0.5,
0,
0.5062096118927002
],
[
0,
0,
0.7562096118927002
],
[
0,
0.5,
0.4937903881072998
],
[
0.5,
0.5,
0.7437903881072998
],
[
0.27137231826782227,
0.25,
0.125
],
[
0.7286276817321777,
0.75,
0.125
],
[
0.25,
0.7286276817321777,
0.875
],
[
0.75,
0.27137231826782227,
0.875
],
[
0.7286276817321777,
0.25,
0.125
],
[
0.27137231826782227,
0.75,
0.125
],
[
0.75,
0.7286276817321777,
0.875
],
[
0.25,
0.27137231826782227,
0.875
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.7713723182678223,
0.75,
0.625
],
[
0.22862766683101654,
0.25,
0.625
],
[
0.75,
0.22862766683101654,
0.375
],
[
0.25,
0.7713723182678223,
0.375
],
[
0.22862766683101654,
0.75,
0.625
],
[
0.7713723182678223,
0.25,
0.625
],
[
0.25,
0.22862766683101654,
0.375
],
[
0.75,
0.7713723182678223,
0.375
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.519565105438232,
"b": 5.519565105438232,
"c": 11.14833927154541,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Ce2H5
|
hard_negative
| false
| null | 0
| 0.011714
| -0.637213
| true
|
[
"metallic"
] | null |
mp-11440
|
[
"Ga",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24
| 2
|
[
[
0,
0.5,
0.8252854943275452
],
[
0,
0,
0.5752854943275452
],
[
0,
0,
0.42471450567245483
],
[
0,
0.5,
0.6747145056724548
],
[
0.5,
0,
0.32528549432754517
],
[
0.5,
0.5,
0.07528547942638397
],
[
0.5,
0.5,
0.9247145056724548
],
[
0.5,
0,
0.17471452057361603
],
[
0.5,
0,
0.5006142854690552
],
[
0,
0,
0.7506142854690552
],
[
0.5,
0.5,
0.7493857145309448
],
[
0,
0.5,
0.4993857145309448
],
[
0.5,
0,
0.6615714430809021
],
[
0.5,
0.5,
0.4115714728832245
],
[
0.5,
0.5,
0.5884285569190979
],
[
0.5,
0,
0.8384285569190979
],
[
0,
0.5,
0.0006142749916762114
],
[
0.5,
0.5,
0.2506142854690552
],
[
0,
0,
0.24938572943210602
],
[
0.5,
0,
0.9993857145309448
],
[
0,
0.5,
0.1615714579820633
],
[
0,
0,
0.9115714430809021
],
[
0,
0,
0.0884285420179367
],
[
0,
0.5,
0.3384285271167755
]
] |
{
"a": 4.027580261230469,
"b": 4.027580261230469,
"c": 25.338510513305664,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
HfGa2
|
hard_negative
| false
| null | 0
| 0
| -0.503624
| true
|
[
"metallic"
] | null |
mp-11722
|
[
"Ge",
"Pr"
] |
[
59,
59,
59,
59,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.3312751352787018
],
[
0,
0,
0.08127512782812119
],
[
0,
0.5,
0.1687248796224594
],
[
0,
0,
0.9187248945236206
],
[
0.5,
0,
0.8312751054763794
],
[
0.5,
0.5,
0.5812751054763794
],
[
0.5,
0,
0.6687248945236206
],
[
0.5,
0.5,
0.4187248647212982
]
] |
{
"a": 4.2203779220581055,
"b": 4.2203779220581055,
"c": 15.739547729492188,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
PrGe2
|
hard_negative
| false
| null | 0
| 0.043676
| -0.679626
| true
|
[
"metallic"
] | null |
mp-1179092
|
[
"Si",
"Ti"
] |
[
22,
22,
22,
22,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0,
0,
0.33356499671936035
],
[
0.5,
0.5,
0.16643500328063965
],
[
0.5,
0,
0.41643500328063965
],
[
0,
0.5,
0.5835649967193604
],
[
0.5,
0.5,
0.8335649967193604
],
[
0,
0,
0.6664350032806396
],
[
0,
0.5,
0.9164350032806396
],
[
0.5,
0,
0.08356499671936035
]
] |
{
"a": 5.051768779754639,
"b": 5.051768779754639,
"c": 7.792128086090088,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
TiSi2
|
hard_negative
| false
| null | 0
| 0.737172
| 0.199137
| true
|
[
"metallic"
] | null |
mp-1179275
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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
] | 104
| 2
|
[
[
0.7935389876365662,
0.7064610123634338,
0.25
],
[
0.20646099746227264,
0.29353898763656616,
0.25
],
[
0.7935389876365662,
0.20646099746227264,
0
],
[
0.20646099746227264,
0.7935389876365662,
0
],
[
0.20646099746227264,
0.7064610123634338,
0.25
],
[
0.7935389876365662,
0.29353898763656616,
0.25
],
[
0.20646099746227264,
0.20646099746227264,
0
],
[
0.29353898763656616,
0.29353898763656616,
0.5
],
[
0.2941499948501587,
0,
0.17707200348377228
],
[
0.7058500051498413,
0,
0.17707200348377228
],
[
0.2941499948501587,
0.5,
0.07292799651622772
],
[
0.7058500051498413,
0.5,
0.07292799651622772
],
[
0.5,
0.2058500051498413,
0.3229280114173889
],
[
0.5,
0.7941499948501587,
0.3229280114173889
],
[
0,
0.2058500051498413,
0.4270719885826111
],
[
0,
0.7941499948501587,
0.4270719885826111
],
[
0.29353898763656616,
0.20646099746227264,
0.75
],
[
0.7064610123634338,
0.7935389876365662,
0.75
],
[
0.29353898763656616,
0.7064610123634338,
0.5
],
[
0.7064610123634338,
0.29353898763656616,
0.5
],
[
0.7064610123634338,
0.20646099746227264,
0.75
],
[
0.29353898763656616,
0.7935389876365662,
0.75
],
[
0.7064610123634338,
0.7064610123634338,
0.5
],
[
0.7935389876365662,
0.7935389876365662,
0
],
[
0.7941499948501587,
0.5,
0.6770719885826111
],
[
0.2058500051498413,
0.5,
0.6770719885826111
],
[
0.7941499948501587,
0,
0.5729280114173889
],
[
0.2058500051498413,
0,
0.5729280114173889
],
[
0,
0.7058500051498413,
0.8229280114173889
],
[
0,
0.2941499948501587,
0.8229280114173889
],
[
0.5,
0.7058500051498413,
0.9270719885826111
],
[
0.5,
0.2941499948501587,
0.9270719885826111
],
[
0.1509159952402115,
0,
0.13455499708652496
],
[
0.8490840196609497,
0,
0.13455499708652496
],
[
0.1509159952402115,
0.5,
0.11544500291347504
],
[
0.8490840196609497,
0.5,
0.11544500291347504
],
[
0.5,
0.3490839898586273,
0.36544498801231384
],
[
0.5,
0.6509159803390503,
0.36544498801231384
],
[
0,
0.3490839898586273,
0.38455501198768616
],
[
0,
0.6509159803390503,
0.38455501198768616
],
[
0.17699749767780304,
0.7637234926223755,
0.4570375084877014
],
[
0.8230025172233582,
0.2362765073776245,
0.4570375084877014
],
[
0.6769974827766418,
0.7637234926223755,
0.2929624915122986
],
[
0.32300248742103577,
0.2362765073776245,
0.2929624915122986
],
[
0.8230025172233582,
0.7637234926223755,
0.4570375084877014
],
[
0.17699749767780304,
0.2362765073776245,
0.4570375084877014
],
[
0.32300248742103577,
0.7637234926223755,
0.2929624915122986
],
[
0.6769974827766418,
0.2362765073776245,
0.2929624915122986
],
[
0.7362765073776245,
0.32300248742103577,
0.04296249896287918
],
[
0.2637234926223755,
0.6769974827766418,
0.04296249896287918
],
[
0.7362765073776245,
0.8230025172233582,
0.20703749358654022
],
[
0.2637234926223755,
0.17699749767780304,
0.20703749358654022
],
[
0.2637234926223755,
0.32300248742103577,
0.04296249896287918
],
[
0.7362765073776245,
0.6769974827766418,
0.04296249896287918
],
[
0.2637234926223755,
0.8230025172233582,
0.20703749358654022
],
[
0.7362765073776245,
0.17699749767780304,
0.20703749358654022
],
[
0.5,
0,
0.3413560092449188
],
[
0,
0,
0.4086439907550812
],
[
0.5,
0,
0.15864400565624237
],
[
0.5,
0.5,
0.09135600179433823
],
[
0.24127399921417236,
0,
0.012461000122129917
],
[
0.7587260007858276,
0,
0.012461000122129917
],
[
0.24127399921417236,
0.5,
0.23753899335861206
],
[
0.7587260007858276,
0.5,
0.23753899335861206
],
[
0.5,
0.25872600078582764,
0.48753899335861206
],
[
0.5,
0.7412739992141724,
0.48753899335861206
],
[
0,
0.25872600078582764,
0.26246100664138794
],
[
0,
0.7412739992141724,
0.26246100664138794
],
[
0.6509159803390503,
0.5,
0.6345549821853638
],
[
0.3490839898586273,
0.5,
0.6345549821853638
],
[
0.6509159803390503,
0,
0.6154450178146362
],
[
0.3490839898586273,
0,
0.6154450178146362
],
[
0,
0.8490840196609497,
0.8654450178146362
],
[
0,
0.1509159952402115,
0.8654450178146362
],
[
0.5,
0.8490840196609497,
0.8845549821853638
],
[
0.5,
0.1509159952402115,
0.8845549821853638
],
[
0.6769974827766418,
0.2637234926223755,
0.9570375084877014
],
[
0.32300248742103577,
0.7362765073776245,
0.9570375084877014
],
[
0.17699749767780304,
0.2637234926223755,
0.7929624915122986
],
[
0.8230025172233582,
0.7362765073776245,
0.7929624915122986
],
[
0.32300248742103577,
0.2637234926223755,
0.9570375084877014
],
[
0.6769974827766418,
0.7362765073776245,
0.9570375084877014
],
[
0.8230025172233582,
0.2637234926223755,
0.7929624915122986
],
[
0.17699749767780304,
0.7362765073776245,
0.7929624915122986
],
[
0.2362765073776245,
0.8230025172233582,
0.5429624915122986
],
[
0.7637234926223755,
0.17699749767780304,
0.5429624915122986
],
[
0.2362765073776245,
0.32300248742103577,
0.7070375084877014
],
[
0.7637234926223755,
0.6769974827766418,
0.7070375084877014
],
[
0.7637234926223755,
0.8230025172233582,
0.5429624915122986
],
[
0.2362765073776245,
0.17699749767780304,
0.5429624915122986
],
[
0.7637234926223755,
0.32300248742103577,
0.7070375084877014
],
[
0.2362765073776245,
0.6769974827766418,
0.7070375084877014
],
[
0,
0.5,
0.8413559794425964
],
[
0.5,
0.5,
0.9086440205574036
],
[
0,
0.5,
0.6586440205574036
],
[
0,
0,
0.5913559794425964
],
[
0.7412739992141724,
0.5,
0.5124610066413879
],
[
0.25872600078582764,
0.5,
0.5124610066413879
],
[
0.7412739992141724,
0,
0.7375389933586121
],
[
0.25872600078582764,
0,
0.7375389933586121
],
[
0,
0.7587260007858276,
0.9875389933586121
],
[
0,
0.24127399921417236,
0.9875389933586121
],
[
0.5,
0.7587260007858276,
0.7624610066413879
],
[
0.5,
0.24127399921417236,
0.7624610066413879
]
] |
{
"a": 7.512206077575684,
"b": 7.512206077575684,
"c": 30.075368881225586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Si4O9
|
hard_negative
| false
| null | 0
| 0.248455
| -2.77262
| true
|
[
"oxide",
"silicate",
"metallic"
] | null |
mp-1179447
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0,
0.219623863697052,
0.21450231969356537
],
[
0.780376136302948,
0.5,
0.4645023047924042
],
[
0.219623863697052,
0.5,
0.4645023047924042
],
[
0,
0.280376136302948,
0.03549768403172493
],
[
0,
0.719623863697052,
0.03549768403172493
],
[
0,
0.780376136302948,
0.21450231969356537
],
[
0.719623863697052,
0.5,
0.2854976952075958
],
[
0.280376136302948,
0.5,
0.2854976952075958
],
[
0.5,
0.719623863697052,
0.7145023345947266
],
[
0.280376136302948,
0,
0.9645023345947266
],
[
0.719623863697052,
0,
0.9645023345947266
],
[
0.5,
0.780376136302948,
0.5354976654052734
],
[
0.5,
0.219623863697052,
0.5354976654052734
],
[
0.5,
0.280376136302948,
0.7145023345947266
],
[
0.219623863697052,
0,
0.7854976654052734
],
[
0.780376136302948,
0,
0.7854976654052734
],
[
0,
0,
0.23405218124389648
],
[
0,
0.5,
0.4840521812438965
],
[
0,
0.5,
0.015947815030813217
],
[
0.5,
0.5,
0.2659478187561035
],
[
0.8143305778503418,
0.3143305778503418,
0.25
],
[
0.185669407248497,
0.8143305778503418,
0
],
[
0.8143305778503418,
0.185669407248497,
0
],
[
0.185669407248497,
0.6856694221496582,
0.25
],
[
0.185669407248497,
0.185669407248497,
0
],
[
0.8143305778503418,
0.6856694221496582,
0.25
],
[
0.185669407248497,
0.3143305778503418,
0.25
],
[
0.3143305778503418,
0.3143305778503418,
0.5
],
[
0,
0.25,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0,
0.75,
0.125
],
[
0.5,
0.5,
0.7340521812438965
],
[
0.5,
0,
0.9840521812438965
],
[
0.5,
0,
0.5159478187561035
],
[
0,
0,
0.7659478187561035
],
[
0.3143305778503418,
0.8143305778503418,
0.75
],
[
0.6856694221496582,
0.3143305778503418,
0.5
],
[
0.3143305778503418,
0.6856694221496582,
0.5
],
[
0.6856694221496582,
0.185669407248497,
0.75
],
[
0.6856694221496582,
0.6856694221496582,
0.5
],
[
0.3143305778503418,
0.185669407248497,
0.75
],
[
0.6856694221496582,
0.8143305778503418,
0.75
],
[
0.8143305778503418,
0.8143305778503418,
0
],
[
0.5,
0.75,
0.625
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
],
[
0.5,
0.25,
0.625
]
] |
{
"a": 7.121908664703369,
"b": 7.121908664703369,
"c": 17.770099639892578,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
SiO2
|
general_inorganic
| false
| null | 5.6304
| 0.023373
| -3.249458
| false
|
[
"oxide",
"silicate"
] | null |
mp-1191536
|
[
"Zn",
"Eu"
] |
[
63,
63,
63,
63,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 48
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.25,
0.375
],
[
0.25,
0,
0.125
],
[
0.75,
0,
0.125
],
[
0.5,
0.75,
0.375
],
[
0.2055751532316208,
0.8778324723243713,
0.8046283721923828
],
[
0.294424831867218,
0.37783244252204895,
0.3046284019947052
],
[
0.37783244252204895,
0.2055751532316208,
0.054628390818834305
],
[
0.12216755002737045,
0.705575168132782,
0.5546283721923828
],
[
0.2055751532316208,
0.12216755002737045,
0.8046283721923828
],
[
0.294424831867218,
0.6221675276756287,
0.3046284019947052
],
[
0.37783244252204895,
0.794424831867218,
0.054628390818834305
],
[
0.12216755002737045,
0.294424831867218,
0.5546283721923828
],
[
0.294424831867218,
0.12216755002737045,
0.4453715980052948
],
[
0.2055751532316208,
0.6221675276756287,
0.9453716278076172
],
[
0.12216755002737045,
0.794424831867218,
0.195371612906456
],
[
0.37783244252204895,
0.294424831867218,
0.6953716278076172
],
[
0.294424831867218,
0.8778324723243713,
0.4453715980052948
],
[
0.2055751532316208,
0.37783244252204895,
0.9453716278076172
],
[
0.12216755002737045,
0.2055751532316208,
0.195371612906456
],
[
0.37783244252204895,
0.705575168132782,
0.6953716278076172
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0.75,
0.875
],
[
0.75,
0.5,
0.625
],
[
0.25,
0.5,
0.625
],
[
0,
0.25,
0.875
],
[
0.705575168132782,
0.37783244252204895,
0.3046284019947052
],
[
0.794424831867218,
0.8778324723243713,
0.8046283721923828
],
[
0.8778324723243713,
0.705575168132782,
0.5546283721923828
],
[
0.6221675276756287,
0.2055751532316208,
0.054628390818834305
],
[
0.705575168132782,
0.6221675276756287,
0.3046284019947052
],
[
0.794424831867218,
0.12216755002737045,
0.8046283721923828
],
[
0.8778324723243713,
0.294424831867218,
0.5546283721923828
],
[
0.6221675276756287,
0.794424831867218,
0.054628390818834305
],
[
0.794424831867218,
0.6221675276756287,
0.9453716278076172
],
[
0.705575168132782,
0.12216755002737045,
0.4453715980052948
],
[
0.6221675276756287,
0.294424831867218,
0.6953716278076172
],
[
0.8778324723243713,
0.794424831867218,
0.195371612906456
],
[
0.794424831867218,
0.37783244252204895,
0.9453716278076172
],
[
0.705575168132782,
0.8778324723243713,
0.4453715980052948
],
[
0.6221675276756287,
0.705575168132782,
0.6953716278076172
],
[
0.8778324723243713,
0.2055751532316208,
0.195371612906456
]
] |
{
"a": 10.539192199707031,
"b": 10.539192199707031,
"c": 6.772151947021484,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
EuZn11
|
hard_negative
| false
| null | 0
| 0
| -0.197255
| true
|
[
"metallic"
] | null |
mp-1199143
|
[
"Zn",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 100
| 2
|
[
[
0.5,
0.5,
0.12132511287927628
],
[
0,
0.5,
0.8713251352310181
],
[
0,
0.5,
0.6286748647689819
],
[
0.5,
0.5,
0.8786748647689819
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.6213251352310181
],
[
0.5,
0,
0.3713251054286957
],
[
0.5,
0,
0.12867489457130432
],
[
0,
0,
0.3786748945713043
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.7324123382568359,
0.2571493685245514,
0.8138583898544312
],
[
0.7324123382568359,
0.742850661277771,
0.8138583898544312
],
[
0.2571493685245514,
0.23241233825683594,
0.06385839730501175
],
[
0.2571493685245514,
0.7675876617431641,
0.06385839730501175
],
[
0.26758766174316406,
0.2571493685245514,
0.8138583898544312
],
[
0.26758766174316406,
0.742850661277771,
0.8138583898544312
],
[
0.742850661277771,
0.23241233825683594,
0.06385839730501175
],
[
0.742850661277771,
0.7675876617431641,
0.06385839730501175
],
[
0.7675876617431641,
0.742850661277771,
0.9361416101455688
],
[
0.7675876617431641,
0.2571493685245514,
0.9361416101455688
],
[
0.2428506314754486,
0.7675876617431641,
0.6861416101455688
],
[
0.2428506314754486,
0.23241233825683594,
0.6861416101455688
],
[
0.23241233825683594,
0.742850661277771,
0.9361416101455688
],
[
0.23241233825683594,
0.2571493685245514,
0.9361416101455688
],
[
0.757149338722229,
0.7675876617431641,
0.6861416101455688
],
[
0.757149338722229,
0.23241233825683594,
0.6861416101455688
],
[
0.27515625953674316,
0.5,
0.9981778860092163
],
[
0,
0.27515625953674316,
0.7481778860092163
],
[
0,
0.7248437404632568,
0.7481778860092163
],
[
0.7248437404632568,
0.5,
0.9981778860092163
],
[
0.22484374046325684,
0.5,
0.7518221139907837
],
[
0.5,
0.7248437404632568,
0.0018221200443804264
],
[
0.5,
0.27515625953674316,
0.0018221200443804264
],
[
0.7751562595367432,
0.5,
0.7518221139907837
],
[
0.852769672870636,
0,
0.7584905028343201
],
[
0,
0.3527697026729584,
0.008490504696965218
],
[
0,
0.647230327129364,
0.008490504696965218
],
[
0.14723031222820282,
0,
0.7584905028343201
],
[
0.647230327129364,
0,
0.9915094971656799
],
[
0.5,
0.647230327129364,
0.7415094971656799
],
[
0.5,
0.3527697026729584,
0.7415094971656799
],
[
0.3527697026729584,
0,
0.9915094971656799
],
[
0.8488004803657532,
0.5,
0.11127711832523346
],
[
0,
0.8488004803657532,
0.8612771034240723
],
[
0,
0.15119948983192444,
0.8612771034240723
],
[
0.15119948983192444,
0.5,
0.11127711832523346
],
[
0.6511995196342468,
0.5,
0.6387228965759277
],
[
0.5,
0.15119948983192444,
0.8887228965759277
],
[
0.5,
0.8488004803657532,
0.8887228965759277
],
[
0.34880051016807556,
0.5,
0.6387228965759277
],
[
0.75,
0,
0.875
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.23241233825683594,
0.757149338722229,
0.31385838985443115
],
[
0.23241233825683594,
0.2428506314754486,
0.31385838985443115
],
[
0.757149338722229,
0.7324123382568359,
0.5638583898544312
],
[
0.757149338722229,
0.26758766174316406,
0.5638583898544312
],
[
0.7675876617431641,
0.757149338722229,
0.31385838985443115
],
[
0.7675876617431641,
0.2428506314754486,
0.31385838985443115
],
[
0.2428506314754486,
0.7324123382568359,
0.5638583898544312
],
[
0.2428506314754486,
0.26758766174316406,
0.5638583898544312
],
[
0.26758766174316406,
0.2428506314754486,
0.43614161014556885
],
[
0.26758766174316406,
0.757149338722229,
0.43614161014556885
],
[
0.742850661277771,
0.26758766174316406,
0.18614159524440765
],
[
0.742850661277771,
0.7324123382568359,
0.18614159524440765
],
[
0.7324123382568359,
0.2428506314754486,
0.43614161014556885
],
[
0.7324123382568359,
0.757149338722229,
0.43614161014556885
],
[
0.2571493685245514,
0.26758766174316406,
0.18614159524440765
],
[
0.2571493685245514,
0.7324123382568359,
0.18614159524440765
],
[
0.7751562595367432,
0,
0.4981778860092163
],
[
0.5,
0.7751562595367432,
0.2481778860092163
],
[
0.5,
0.22484374046325684,
0.2481778860092163
],
[
0.22484374046325684,
0,
0.4981778860092163
],
[
0.7248437404632568,
0,
0.2518221139907837
],
[
0,
0.22484374046325684,
0.5018221139907837
],
[
0,
0.7751562595367432,
0.5018221139907837
],
[
0.27515625953674316,
0,
0.2518221139907837
],
[
0.3527697026729584,
0.5,
0.25849050283432007
],
[
0.5,
0.852769672870636,
0.5084905028343201
],
[
0.5,
0.14723031222820282,
0.5084905028343201
],
[
0.647230327129364,
0.5,
0.25849050283432007
],
[
0.14723031222820282,
0.5,
0.49150949716567993
],
[
0,
0.14723031222820282,
0.24150949716567993
],
[
0,
0.852769672870636,
0.24150949716567993
],
[
0.852769672870636,
0.5,
0.49150949716567993
],
[
0.34880051016807556,
0,
0.6112771034240723
],
[
0.5,
0.34880051016807556,
0.36127713322639465
],
[
0.5,
0.6511995196342468,
0.36127713322639465
],
[
0.6511995196342468,
0,
0.6112771034240723
],
[
0.15119948983192444,
0,
0.13872288167476654
],
[
0,
0.6511995196342468,
0.38872286677360535
],
[
0,
0.34880051016807556,
0.38872286677360535
],
[
0.8488004803657532,
0,
0.13872288167476654
],
[
0.25,
0.5,
0.375
],
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
]
] |
{
"a": 8.785961151123047,
"b": 8.785961151123047,
"c": 21.04387855529785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Nd3Zn22
|
hard_negative
| false
| null | 0
| 0
| -0.284179
| true
|
[
"metallic"
] | null |
mp-1200584
|
[
"Zn",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 100
| 2
|
[
[
0,
0,
0.6216886043548584
],
[
0.5,
0,
0.3716886043548584
],
[
0.5,
0,
0.1283113956451416
],
[
0,
0,
0.3783113956451416
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.1216885969042778
],
[
0,
0.5,
0.8716886043548584
],
[
0,
0.5,
0.6283113956451416
],
[
0.5,
0.5,
0.8783113956451416
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.2334405779838562,
0.7558736801147461,
0.31376421451568604
],
[
0.2334405779838562,
0.2441263049840927,
0.31376421451568604
],
[
0.7558736801147461,
0.7334405779838562,
0.563764214515686
],
[
0.7558736801147461,
0.2665594220161438,
0.563764214515686
],
[
0.7665594220161438,
0.7558736801147461,
0.31376421451568604
],
[
0.7665594220161438,
0.2441263049840927,
0.31376421451568604
],
[
0.2441263049840927,
0.7334405779838562,
0.563764214515686
],
[
0.2441263049840927,
0.2665594220161438,
0.563764214515686
],
[
0.2665594220161438,
0.2441263049840927,
0.43623578548431396
],
[
0.2665594220161438,
0.7558736801147461,
0.43623578548431396
],
[
0.7441263198852539,
0.2665594220161438,
0.18623578548431396
],
[
0.7441263198852539,
0.7334405779838562,
0.18623578548431396
],
[
0.7334405779838562,
0.2441263049840927,
0.43623578548431396
],
[
0.7334405779838562,
0.7558736801147461,
0.43623578548431396
],
[
0.2558736801147461,
0.2665594220161438,
0.18623578548431396
],
[
0.2558736801147461,
0.7334405779838562,
0.18623578548431396
],
[
0.7719964981079102,
0,
0.49812546372413635
],
[
0.5,
0.7719964981079102,
0.24812544882297516
],
[
0.5,
0.22800351679325104,
0.24812544882297516
],
[
0.22800351679325104,
0,
0.49812546372413635
],
[
0.7280035018920898,
0,
0.25187453627586365
],
[
0,
0.22800351679325104,
0.501874566078186
],
[
0,
0.7719964981079102,
0.501874566078186
],
[
0.27199646830558777,
0,
0.25187453627586365
],
[
0.3538964092731476,
0.5,
0.2596718668937683
],
[
0.5,
0.8538963794708252,
0.5096718668937683
],
[
0.5,
0.1461036056280136,
0.5096718668937683
],
[
0.6461036205291748,
0.5,
0.2596718668937683
],
[
0.1461036056280136,
0.5,
0.4903281331062317
],
[
0,
0.1461036056280136,
0.24032814800739288
],
[
0,
0.8538963794708252,
0.24032814800739288
],
[
0.8538963794708252,
0.5,
0.4903281331062317
],
[
0.3503588140010834,
0,
0.6106564998626709
],
[
0.5,
0.3503588140010834,
0.3606564998626709
],
[
0.5,
0.6496411561965942,
0.3606564998626709
],
[
0.6496411561965942,
0,
0.6106564998626709
],
[
0.14964118599891663,
0,
0.1393435001373291
],
[
0,
0.6496411561965942,
0.3893435001373291
],
[
0,
0.3503588140010834,
0.3893435001373291
],
[
0.8503588438034058,
0,
0.1393435001373291
],
[
0.25,
0.5,
0.375
],
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.7334405779838562,
0.2558736801147461,
0.813764214515686
],
[
0.7334405779838562,
0.7441263198852539,
0.813764214515686
],
[
0.2558736801147461,
0.2334405779838562,
0.06376421451568604
],
[
0.2558736801147461,
0.7665594220161438,
0.06376421451568604
],
[
0.2665594220161438,
0.2558736801147461,
0.813764214515686
],
[
0.2665594220161438,
0.7441263198852539,
0.813764214515686
],
[
0.7441263198852539,
0.2334405779838562,
0.06376421451568604
],
[
0.7441263198852539,
0.7665594220161438,
0.06376421451568604
],
[
0.7665594220161438,
0.7441263198852539,
0.936235785484314
],
[
0.7665594220161438,
0.2558736801147461,
0.936235785484314
],
[
0.2441263049840927,
0.7665594220161438,
0.686235785484314
],
[
0.2441263049840927,
0.2334405779838562,
0.686235785484314
],
[
0.2334405779838562,
0.7441263198852539,
0.936235785484314
],
[
0.2334405779838562,
0.2558736801147461,
0.936235785484314
],
[
0.7558736801147461,
0.7665594220161438,
0.686235785484314
],
[
0.7558736801147461,
0.2334405779838562,
0.686235785484314
],
[
0.27199646830558777,
0.5,
0.998125433921814
],
[
0,
0.27199646830558777,
0.748125433921814
],
[
0,
0.7280035018920898,
0.748125433921814
],
[
0.7280035018920898,
0.5,
0.998125433921814
],
[
0.22800351679325104,
0.5,
0.751874566078186
],
[
0.5,
0.7280035018920898,
0.001874550012871623
],
[
0.5,
0.27199646830558777,
0.001874550012871623
],
[
0.7719964981079102,
0.5,
0.751874566078186
],
[
0.8538963794708252,
0,
0.7596718668937683
],
[
0,
0.3538964092731476,
0.00967185478657484
],
[
0,
0.6461036205291748,
0.00967185478657484
],
[
0.1461036056280136,
0,
0.7596718668937683
],
[
0.6461036205291748,
0,
0.9903281331062317
],
[
0.5,
0.6461036205291748,
0.7403281331062317
],
[
0.5,
0.3538964092731476,
0.7403281331062317
],
[
0.3538964092731476,
0,
0.9903281331062317
],
[
0.8503588438034058,
0.5,
0.1106564924120903
],
[
0,
0.8503588438034058,
0.8606564998626709
],
[
0,
0.14964118599891663,
0.8606564998626709
],
[
0.14964118599891663,
0.5,
0.1106564924120903
],
[
0.6496411561965942,
0.5,
0.6393435001373291
],
[
0.5,
0.14964118599891663,
0.8893435001373291
],
[
0.5,
0.8503588438034058,
0.8893435001373291
],
[
0.3503588140010834,
0.5,
0.6393435001373291
],
[
0.75,
0,
0.875
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
]
] |
{
"a": 8.870006561279297,
"b": 8.870006561279297,
"c": 21.231708526611328,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
La3Zn22
|
hard_negative
| false
| null | 0
| 0
| -0.309131
| true
|
[
"metallic"
] | null |
mp-1200700
|
[
"Zn",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 100
| 2
|
[
[
0,
0,
0.12134618312120438
],
[
0.5,
0,
0.8713461756706238
],
[
0.5,
0,
0.6286538243293762
],
[
0,
0,
0.8786538243293762
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.6213461756706238
],
[
0,
0.5,
0.3713461756706238
],
[
0,
0.5,
0.12865382432937622
],
[
0.5,
0.5,
0.3786538243293762
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.2328915297985077,
0.7565737366676331,
0.8136373162269592
],
[
0.2328915297985077,
0.24342626333236694,
0.8136373162269592
],
[
0.7565737366676331,
0.7328915596008301,
0.06363730877637863
],
[
0.7565737366676331,
0.2671084702014923,
0.06363730877637863
],
[
0.7671084403991699,
0.7565737366676331,
0.8136373162269592
],
[
0.7671084403991699,
0.24342626333236694,
0.8136373162269592
],
[
0.24342626333236694,
0.7328915596008301,
0.06363730877637863
],
[
0.24342626333236694,
0.2671084702014923,
0.06363730877637863
],
[
0.2671084702014923,
0.24342626333236694,
0.9363626837730408
],
[
0.2671084702014923,
0.7565737366676331,
0.9363626837730408
],
[
0.7434262633323669,
0.2671084702014923,
0.6863626837730408
],
[
0.7434262633323669,
0.7328915596008301,
0.6863626837730408
],
[
0.7328915596008301,
0.24342626333236694,
0.9363626837730408
],
[
0.7328915596008301,
0.7565737366676331,
0.9363626837730408
],
[
0.25657373666763306,
0.2671084702014923,
0.6863626837730408
],
[
0.25657373666763306,
0.7328915596008301,
0.6863626837730408
],
[
0.774305522441864,
0,
0.9978376030921936
],
[
0.5,
0.774305522441864,
0.7478376030921936
],
[
0.5,
0.2256944477558136,
0.7478376030921936
],
[
0.2256944477558136,
0,
0.9978376030921936
],
[
0.725694477558136,
0,
0.7521623969078064
],
[
0,
0.2256944477558136,
0.002162389922887087
],
[
0,
0.774305522441864,
0.002162389922887087
],
[
0.2743055522441864,
0,
0.7521623969078064
],
[
0.35361772775650024,
0.5,
0.758861243724823
],
[
0.5,
0.8536177277565002,
0.008861265145242214
],
[
0.5,
0.14638228714466095,
0.008861265145242214
],
[
0.6463822722434998,
0.5,
0.758861243724823
],
[
0.14638228714466095,
0.5,
0.991138756275177
],
[
0,
0.14638228714466095,
0.741138756275177
],
[
0,
0.8536177277565002,
0.741138756275177
],
[
0.8536177277565002,
0.5,
0.991138756275177
],
[
0.3495353162288666,
0,
0.11093004047870636
],
[
0.5,
0.3495353162288666,
0.8609300255775452
],
[
0.5,
0.6504647135734558,
0.8609300255775452
],
[
0.6504647135734558,
0,
0.11093004047870636
],
[
0.15046468377113342,
0,
0.6390699744224548
],
[
0,
0.6504647135734558,
0.8890699744224548
],
[
0,
0.3495353162288666,
0.8890699744224548
],
[
0.8495352864265442,
0,
0.6390699744224548
],
[
0.25,
0.5,
0.875
],
[
0,
0.25,
0.625
],
[
0,
0.75,
0.625
],
[
0.75,
0.5,
0.875
],
[
0.7328915596008301,
0.25657373666763306,
0.31363731622695923
],
[
0.7328915596008301,
0.7434262633323669,
0.31363731622695923
],
[
0.25657373666763306,
0.2328915297985077,
0.5636373162269592
],
[
0.25657373666763306,
0.7671084403991699,
0.5636373162269592
],
[
0.2671084702014923,
0.25657373666763306,
0.31363731622695923
],
[
0.2671084702014923,
0.7434262633323669,
0.31363731622695923
],
[
0.7434262633323669,
0.2328915297985077,
0.5636373162269592
],
[
0.7434262633323669,
0.7671084403991699,
0.5636373162269592
],
[
0.7671084403991699,
0.7434262633323669,
0.43636268377304077
],
[
0.7671084403991699,
0.25657373666763306,
0.43636268377304077
],
[
0.24342626333236694,
0.7671084403991699,
0.18636268377304077
],
[
0.24342626333236694,
0.2328915297985077,
0.18636268377304077
],
[
0.2328915297985077,
0.7434262633323669,
0.43636268377304077
],
[
0.2328915297985077,
0.25657373666763306,
0.43636268377304077
],
[
0.7565737366676331,
0.7671084403991699,
0.18636268377304077
],
[
0.7565737366676331,
0.2328915297985077,
0.18636268377304077
],
[
0.2743055522441864,
0.5,
0.4978376030921936
],
[
0,
0.2743055522441864,
0.2478376030921936
],
[
0,
0.725694477558136,
0.2478376030921936
],
[
0.725694477558136,
0.5,
0.4978376030921936
],
[
0.2256944477558136,
0.5,
0.2521623969078064
],
[
0.5,
0.725694477558136,
0.5021623969078064
],
[
0.5,
0.2743055522441864,
0.5021623969078064
],
[
0.774305522441864,
0.5,
0.2521623969078064
],
[
0.8536177277565002,
0,
0.2588612735271454
],
[
0,
0.35361772775650024,
0.508861243724823
],
[
0,
0.6463822722434998,
0.508861243724823
],
[
0.14638228714466095,
0,
0.2588612735271454
],
[
0.6463822722434998,
0,
0.4911387264728546
],
[
0.5,
0.6463822722434998,
0.2411387413740158
],
[
0.5,
0.35361772775650024,
0.2411387413740158
],
[
0.35361772775650024,
0,
0.4911387264728546
],
[
0.8495352864265442,
0.5,
0.6109300255775452
],
[
0,
0.8495352864265442,
0.36093002557754517
],
[
0,
0.15046468377113342,
0.36093002557754517
],
[
0.15046468377113342,
0.5,
0.6109300255775452
],
[
0.6504647135734558,
0.5,
0.13906995952129364
],
[
0.5,
0.15046468377113342,
0.38906997442245483
],
[
0.5,
0.8495352864265442,
0.38906997442245483
],
[
0.3495353162288666,
0.5,
0.13906995952129364
],
[
0.75,
0,
0.375
],
[
0.5,
0.75,
0.125
],
[
0.5,
0.25,
0.125
],
[
0.25,
0,
0.375
]
] |
{
"a": 8.807151794433594,
"b": 8.807151794433594,
"c": 21.08999252319336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Pr3Zn22
|
hard_negative
| false
| null | 0
| 0
| -0.28297
| true
|
[
"metallic"
] | null |
mp-1201457
|
[
"Zn",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 100
| 2
|
[
[
0,
0,
0.12140236794948578
],
[
0.5,
0,
0.871402382850647
],
[
0.5,
0,
0.628597617149353
],
[
0,
0,
0.878597617149353
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.621402382850647
],
[
0,
0.5,
0.371402382850647
],
[
0,
0.5,
0.12859763205051422
],
[
0.5,
0.5,
0.378597617149353
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.23257046937942505,
0.7575110793113708,
0.8137851357460022
],
[
0.23257046937942505,
0.24248890578746796,
0.8137851357460022
],
[
0.7575110793113708,
0.732570469379425,
0.0637851357460022
],
[
0.7575110793113708,
0.26742953062057495,
0.0637851357460022
],
[
0.767429530620575,
0.7575110793113708,
0.8137851357460022
],
[
0.767429530620575,
0.24248890578746796,
0.8137851357460022
],
[
0.24248890578746796,
0.732570469379425,
0.0637851357460022
],
[
0.24248890578746796,
0.26742953062057495,
0.0637851357460022
],
[
0.26742953062057495,
0.24248890578746796,
0.9362148642539978
],
[
0.26742953062057495,
0.7575110793113708,
0.9362148642539978
],
[
0.7424889206886292,
0.26742953062057495,
0.6862148642539978
],
[
0.7424889206886292,
0.732570469379425,
0.6862148642539978
],
[
0.732570469379425,
0.24248890578746796,
0.9362148642539978
],
[
0.732570469379425,
0.7575110793113708,
0.9362148642539978
],
[
0.25751110911369324,
0.26742953062057495,
0.6862148642539978
],
[
0.25751110911369324,
0.732570469379425,
0.6862148642539978
],
[
0.7766568064689636,
0,
0.9983795881271362
],
[
0.5,
0.7766568064689636,
0.7483795881271362
],
[
0.5,
0.22334320843219757,
0.7483795881271362
],
[
0.22334320843219757,
0,
0.9983795881271362
],
[
0.7233431935310364,
0,
0.7516204118728638
],
[
0,
0.22334320843219757,
0.0016204100102186203
],
[
0,
0.7766568064689636,
0.0016204100102186203
],
[
0.27665677666664124,
0,
0.7516204118728638
],
[
0.35285475850105286,
0.5,
0.7578980326652527
],
[
0.5,
0.8528547286987305,
0.007898004725575447
],
[
0.5,
0.14714525640010834,
0.007898004725575447
],
[
0.6471452713012695,
0.5,
0.7578980326652527
],
[
0.14714525640010834,
0.5,
0.9921019673347473
],
[
0,
0.14714525640010834,
0.7421019673347473
],
[
0,
0.8528547286987305,
0.7421019673347473
],
[
0.8528547286987305,
0.5,
0.9921019673347473
],
[
0.34790101647377014,
0,
0.11213552206754684
],
[
0.5,
0.34790101647377014,
0.8621355295181274
],
[
0.5,
0.6520990133285522,
0.8621355295181274
],
[
0.6520990133285522,
0,
0.11213552206754684
],
[
0.15209899842739105,
0,
0.6378644704818726
],
[
0,
0.6520990133285522,
0.8878644704818726
],
[
0,
0.34790101647377014,
0.8878644704818726
],
[
0.8479009866714478,
0,
0.6378644704818726
],
[
0.25,
0.5,
0.875
],
[
0,
0.25,
0.625
],
[
0,
0.75,
0.625
],
[
0.75,
0.5,
0.875
],
[
0.732570469379425,
0.25751110911369324,
0.3137851357460022
],
[
0.732570469379425,
0.7424889206886292,
0.3137851357460022
],
[
0.25751110911369324,
0.23257046937942505,
0.5637851357460022
],
[
0.25751110911369324,
0.767429530620575,
0.5637851357460022
],
[
0.26742953062057495,
0.25751110911369324,
0.3137851357460022
],
[
0.26742953062057495,
0.7424889206886292,
0.3137851357460022
],
[
0.7424889206886292,
0.23257046937942505,
0.5637851357460022
],
[
0.7424889206886292,
0.767429530620575,
0.5637851357460022
],
[
0.767429530620575,
0.7424889206886292,
0.4362148642539978
],
[
0.767429530620575,
0.25751110911369324,
0.4362148642539978
],
[
0.24248890578746796,
0.767429530620575,
0.1862148642539978
],
[
0.24248890578746796,
0.23257046937942505,
0.1862148642539978
],
[
0.23257046937942505,
0.7424889206886292,
0.4362148642539978
],
[
0.23257046937942505,
0.25751110911369324,
0.4362148642539978
],
[
0.7575110793113708,
0.767429530620575,
0.1862148642539978
],
[
0.7575110793113708,
0.23257046937942505,
0.1862148642539978
],
[
0.27665677666664124,
0.5,
0.49837958812713623
],
[
0,
0.27665677666664124,
0.24837958812713623
],
[
0,
0.7233431935310364,
0.24837958812713623
],
[
0.7233431935310364,
0.5,
0.49837958812713623
],
[
0.22334320843219757,
0.5,
0.25162041187286377
],
[
0.5,
0.7233431935310364,
0.5016204118728638
],
[
0.5,
0.27665677666664124,
0.5016204118728638
],
[
0.7766568064689636,
0.5,
0.25162041187286377
],
[
0.8528547286987305,
0,
0.2578980028629303
],
[
0,
0.35285475850105286,
0.5078980326652527
],
[
0,
0.6471452713012695,
0.5078980326652527
],
[
0.14714525640010834,
0,
0.2578980028629303
],
[
0.6471452713012695,
0,
0.4921019971370697
],
[
0.5,
0.6471452713012695,
0.2421019971370697
],
[
0.5,
0.35285475850105286,
0.2421019971370697
],
[
0.35285475850105286,
0,
0.4921019971370697
],
[
0.8479009866714478,
0.5,
0.6121355295181274
],
[
0,
0.8479009866714478,
0.36213552951812744
],
[
0,
0.15209899842739105,
0.36213552951812744
],
[
0.15209899842739105,
0.5,
0.6121355295181274
],
[
0.6520990133285522,
0.5,
0.13786447048187256
],
[
0.5,
0.15209899842739105,
0.38786447048187256
],
[
0.5,
0.8479009866714478,
0.38786447048187256
],
[
0.34790101647377014,
0.5,
0.13786447048187256
],
[
0.75,
0,
0.375
],
[
0.5,
0.75,
0.125
],
[
0.5,
0.25,
0.125
],
[
0.25,
0,
0.375
]
] |
{
"a": 8.744848251342773,
"b": 8.744848251342773,
"c": 20.93737030029297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Sm3Zn22
|
hard_negative
| false
| null | 0
| 0
| -0.278352
| true
|
[
"metallic"
] | null |
mp-1207687
|
[
"Zr",
"In"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 40
| 2
|
[
[
0,
0.23180800676345825,
0.28845301270484924
],
[
0,
0.7681919932365417,
0.28845301270484924
],
[
0.26819199323654175,
0,
0.03845300152897835
],
[
0.5,
0.23180800676345825,
0.46154698729515076
],
[
0.5,
0.7681919932365417,
0.46154698729515076
],
[
0.7318080067634583,
0,
0.03845300152897835
],
[
0.7318080067634583,
0.5,
0.21154700219631195
],
[
0.26819199323654175,
0.5,
0.21154700219631195
],
[
0.5,
0.7318080067634583,
0.7884529829025269
],
[
0.5,
0.26819199323654175,
0.7884529829025269
],
[
0.7681919932365417,
0.5,
0.5384529829025269
],
[
0,
0.7318080067634583,
0.9615470170974731
],
[
0,
0.26819199323654175,
0.9615470170974731
],
[
0.23180800676345825,
0.5,
0.5384529829025269
],
[
0.23180800676345825,
0,
0.7115470170974731
],
[
0.7681919932365417,
0,
0.7115470170974731
],
[
0.5,
0.7821224927902222,
0.3040195107460022
],
[
0.5,
0.21787750720977783,
0.3040195107460022
],
[
0.7178775072097778,
0.5,
0.0540194995701313
],
[
0,
0.7821224927902222,
0.4459804892539978
],
[
0,
0.21787750720977783,
0.4459804892539978
],
[
0.28212249279022217,
0.5,
0.0540194995701313
],
[
0.28212249279022217,
0,
0.195980504155159
],
[
0.7178775072097778,
0,
0.195980504155159
],
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0,
0.28212249279022217,
0.8040195107460022
],
[
0,
0.7178775072097778,
0.8040195107460022
],
[
0.21787750720977783,
0,
0.5540195107460022
],
[
0.5,
0.28212249279022217,
0.9459804892539978
],
[
0.5,
0.7178775072097778,
0.9459804892539978
],
[
0.7821224927902222,
0,
0.5540195107460022
],
[
0.7821224927902222,
0.5,
0.6959804892539978
],
[
0.21787750720977783,
0.5,
0.6959804892539978
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
]
] |
{
"a": 6.867918968200684,
"b": 6.867918968200684,
"c": 20.73360824584961,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Zr2In3
|
hard_negative
| false
| null | 0.0243
| 0.315444
| -0.099213
| false
| null | null |
mp-1208294
|
[
"Cl",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24
| 2
|
[
[
0.5,
0.75,
0.375
],
[
0.5,
0.25,
0.375
],
[
0.75,
0.5,
0.625
],
[
0.25,
0.5,
0.625
],
[
0,
0.25,
0.875
],
[
0,
0.75,
0.875
],
[
0.25,
0,
0.125
],
[
0.75,
0,
0.125
],
[
0.5,
0.11390700191259384,
0.4484120011329651
],
[
0,
0.38609299063682556,
0.9484120011329651
],
[
0.38609299063682556,
0.5,
0.6984120011329651
],
[
0.5,
0.613906979560852,
0.3015879988670349
],
[
0.5,
0.38609299063682556,
0.3015879988670349
],
[
0.613906979560852,
0.5,
0.6984120011329651
],
[
0.613906979560852,
0,
0.05158799886703491
],
[
0.886093020439148,
0.5,
0.5515879988670349
],
[
0,
0.613906979560852,
0.9484120011329651
],
[
0.5,
0.886093020439148,
0.4484120011329651
],
[
0.886093020439148,
0,
0.1984120011329651
],
[
0,
0.11390700191259384,
0.8015879988670349
],
[
0,
0.886093020439148,
0.8015879988670349
],
[
0.11390700191259384,
0,
0.1984120011329651
],
[
0.11390700191259384,
0.5,
0.5515879988670349
],
[
0.38609299063682556,
0,
0.05158799886703491
]
] |
{
"a": 17.14385414123535,
"b": 17.14385414123535,
"c": 14.037553787231445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
UCl2
|
general_inorganic
| false
| null | 0.4727
| 1.248478
| -0.716443
| false
|
[
"halide"
] | null |
mp-1208314
|
[
"Cl",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24
| 2
|
[
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
],
[
0.2325820028781891,
0,
0.1853339970111847
],
[
0.7674180269241333,
0,
0.1853339970111847
],
[
0.5,
0.2325820028781891,
0.9353340268135071
],
[
0.2674179971218109,
0,
0.5646659731864929
],
[
0,
0.2674179971218109,
0.4353339970111847
],
[
0.2325820028781891,
0.5,
0.06466600298881531
],
[
0.5,
0.2674179971218109,
0.3146660029888153
],
[
0.5,
0.7325819730758667,
0.3146660029888153
],
[
0.7325819730758667,
0.5,
0.6853340268135071
],
[
0.2674179971218109,
0.5,
0.6853340268135071
],
[
0,
0.7325819730758667,
0.4353339970111847
],
[
0.7674180269241333,
0.5,
0.06466600298881531
],
[
0.5,
0.7674180269241333,
0.9353340268135071
],
[
0.7325819730758667,
0,
0.5646659731864929
],
[
0,
0.7674180269241333,
0.8146659731864929
],
[
0,
0.2325820028781891,
0.8146659731864929
]
] |
{
"a": 8.225403785705566,
"b": 8.225403785705566,
"c": 9.334637641906738,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ThCl2
|
hard_negative
| false
| null | 0
| 0.160436
| -1.856219
| true
|
[
"halide",
"metallic"
] | null |
mp-1208324
|
[
"Al",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 40
| 2
|
[
[
0,
0.23173800110816956,
0.29235100746154785
],
[
0,
0.7682620286941528,
0.29235100746154785
],
[
0.26826199889183044,
0,
0.042351000010967255
],
[
0.5,
0.23173800110816956,
0.45764899253845215
],
[
0.5,
0.7682620286941528,
0.45764899253845215
],
[
0.7317379713058472,
0,
0.042351000010967255
],
[
0.7317379713058472,
0.5,
0.20764900743961334
],
[
0.26826199889183044,
0.5,
0.20764900743961334
],
[
0.5,
0.7317379713058472,
0.7923510074615479
],
[
0.5,
0.26826199889183044,
0.7923510074615479
],
[
0.7682620286941528,
0.5,
0.5423510074615479
],
[
0,
0.7317379713058472,
0.9576489925384521
],
[
0,
0.26826199889183044,
0.9576489925384521
],
[
0.23173800110816956,
0.5,
0.5423510074615479
],
[
0.23173800110816956,
0,
0.7076489925384521
],
[
0.7682620286941528,
0,
0.7076489925384521
],
[
0.5,
0.7761679887771606,
0.3010450005531311
],
[
0.5,
0.22383199632167816,
0.3010450005531311
],
[
0.7238320112228394,
0.5,
0.051045000553131104
],
[
0,
0.7761679887771606,
0.4489549994468689
],
[
0,
0.22383199632167816,
0.4489549994468689
],
[
0.27616798877716064,
0.5,
0.051045000553131104
],
[
0.27616798877716064,
0,
0.1989549994468689
],
[
0.7238320112228394,
0,
0.1989549994468689
],
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0,
0.27616798877716064,
0.8010450005531311
],
[
0,
0.7238320112228394,
0.8010450005531311
],
[
0.22383199632167816,
0,
0.5510450005531311
],
[
0.5,
0.27616798877716064,
0.9489549994468689
],
[
0.5,
0.7238320112228394,
0.9489549994468689
],
[
0.7761679887771606,
0,
0.5510450005531311
],
[
0.7761679887771606,
0.5,
0.6989549994468689
],
[
0.22383199632167816,
0.5,
0.6989549994468689
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
]
] |
{
"a": 6.118791103363037,
"b": 6.118791103363037,
"c": 18.68658447265625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Ti2Al3
|
hard_negative
| false
| null | 0
| 0.324196
| -0.13823
| true
|
[
"metallic"
] | null |
mp-1208561
|
[
"Br",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24
| 2
|
[
[
0.5,
0.75,
0.375
],
[
0.5,
0.25,
0.375
],
[
0.75,
0.5,
0.625
],
[
0.25,
0.5,
0.625
],
[
0,
0.25,
0.875
],
[
0,
0.75,
0.875
],
[
0.25,
0,
0.125
],
[
0.75,
0,
0.125
],
[
0.5,
0.11144600063562393,
0.4440760016441345
],
[
0,
0.38855400681495667,
0.9440760016441345
],
[
0.38855400681495667,
0.5,
0.6940760016441345
],
[
0.5,
0.6114460229873657,
0.3059239983558655
],
[
0.5,
0.38855400681495667,
0.3059239983558655
],
[
0.6114460229873657,
0.5,
0.6940760016441345
],
[
0.6114460229873657,
0,
0.05592399835586548
],
[
0.8885539770126343,
0.5,
0.5559239983558655
],
[
0,
0.6114460229873657,
0.9440760016441345
],
[
0.5,
0.8885539770126343,
0.4440760016441345
],
[
0.8885539770126343,
0,
0.19407600164413452
],
[
0,
0.11144600063562393,
0.8059239983558655
],
[
0,
0.8885539770126343,
0.8059239983558655
],
[
0.11144600063562393,
0,
0.19407600164413452
],
[
0.11144600063562393,
0.5,
0.5559239983558655
],
[
0.38855400681495667,
0,
0.05592399835586548
]
] |
{
"a": 17.784738540649414,
"b": 17.784738540649414,
"c": 15.893033981323242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ThBr2
|
general_inorganic
| false
| null | 0.5993
| 1.193984
| -0.615354
| false
|
[
"halide"
] | null |
mp-1209274
|
[
"Rb",
"Re"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
75,
75,
75,
75,
75,
75,
75,
75
] | 16
| 2
|
[
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
],
[
0.5,
0.75,
0.125
],
[
0.5,
0.25,
0.125
],
[
0.25,
0,
0.375
],
[
0.75,
0,
0.375
],
[
0,
0.25,
0.625
],
[
0,
0.75,
0.625
],
[
0.75,
0.5,
0.875
],
[
0.25,
0.5,
0.875
]
] |
{
"a": 5.880784034729004,
"b": 5.880784034729004,
"c": 10.459274291992188,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
RbRe
|
hard_negative
| false
| null | 0
| 2.453928
| 2.453928
| true
|
[
"metallic"
] | null |
mp-1209992
|
[
"P",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24
| 2
|
[
[
0,
0.75,
0.125
],
[
0,
0.25,
0.125
],
[
0.25,
0.5,
0.375
],
[
0.75,
0.5,
0.375
],
[
0.5,
0.25,
0.625
],
[
0.5,
0.75,
0.625
],
[
0.75,
0,
0.875
],
[
0.25,
0,
0.875
],
[
0,
0.17822149395942688,
0.3749085068702698
],
[
0,
0.8217784762382507,
0.3749085068702698
],
[
0.3217785060405731,
0,
0.12490849941968918
],
[
0.5,
0.17822149395942688,
0.3750914931297302
],
[
0.5,
0.8217784762382507,
0.3750914931297302
],
[
0.6782215237617493,
0,
0.12490849941968918
],
[
0.6782215237617493,
0.5,
0.12509149312973022
],
[
0.3217785060405731,
0.5,
0.12509149312973022
],
[
0.5,
0.6782215237617493,
0.8749085068702698
],
[
0.5,
0.3217785060405731,
0.8749085068702698
],
[
0.8217784762382507,
0.5,
0.6249085068702698
],
[
0,
0.6782215237617493,
0.8750914931297302
],
[
0,
0.3217785060405731,
0.8750914931297302
],
[
0.17822149395942688,
0.5,
0.6249085068702698
],
[
0.17822149395942688,
0,
0.6250914931297302
],
[
0.8217784762382507,
0,
0.6250914931297302
]
] |
{
"a": 5.9228668212890625,
"b": 5.9228668212890625,
"c": 22.304363250732422,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
NbP2
|
hard_negative
| false
| null | 0
| 1.038244
| 0.363723
| true
|
[
"metallic"
] | null |
mp-1210739
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 40
| 2
|
[
[
0,
0.22397300601005554,
0.2933720052242279
],
[
0,
0.7760270237922668,
0.2933720052242279
],
[
0.27602699398994446,
0,
0.04337200149893761
],
[
0.5,
0.22397300601005554,
0.4566279947757721
],
[
0.5,
0.7760270237922668,
0.4566279947757721
],
[
0.7239729762077332,
0,
0.04337200149893761
],
[
0.7239729762077332,
0.5,
0.2066279947757721
],
[
0.27602699398994446,
0.5,
0.2066279947757721
],
[
0.5,
0.7239729762077332,
0.7933719754219055
],
[
0.5,
0.27602699398994446,
0.7933719754219055
],
[
0.7760270237922668,
0.5,
0.5433719754219055
],
[
0,
0.7239729762077332,
0.9566280245780945
],
[
0,
0.27602699398994446,
0.9566280245780945
],
[
0.22397300601005554,
0.5,
0.5433719754219055
],
[
0.22397300601005554,
0,
0.7066280245780945
],
[
0.7760270237922668,
0,
0.7066280245780945
],
[
0.5,
0.7875249981880188,
0.3031870126724243
],
[
0.5,
0.2124750018119812,
0.3031870126724243
],
[
0.7124750018119812,
0.5,
0.05318700149655342
],
[
0,
0.7875249981880188,
0.4468129873275757
],
[
0,
0.2124750018119812,
0.4468129873275757
],
[
0.2875249981880188,
0.5,
0.05318700149655342
],
[
0.2875249981880188,
0,
0.19681300222873688
],
[
0.7124750018119812,
0,
0.19681300222873688
],
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0,
0.2875249981880188,
0.8031870126724243
],
[
0,
0.7124750018119812,
0.8031870126724243
],
[
0.2124750018119812,
0,
0.5531870126724243
],
[
0.5,
0.2875249981880188,
0.9468129873275757
],
[
0.5,
0.7124750018119812,
0.9468129873275757
],
[
0.7875249981880188,
0,
0.5531870126724243
],
[
0.7875249981880188,
0.5,
0.6968129873275757
],
[
0.2124750018119812,
0.5,
0.6968129873275757
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
]
] |
{
"a": 6.444701194763184,
"b": 6.444701194763184,
"c": 19.215538024902344,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Mg2Al3
|
hard_negative
| false
| null | 0
| 0.117232
| 0.106014
| true
|
[
"metallic"
] | null |
mp-1210741
|
[
"Sn",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 40
| 2
|
[
[
0,
0.2207295000553131,
0.295942485332489
],
[
0,
0.7792705297470093,
0.295942485332489
],
[
0.2792704999446869,
0,
0.04594250023365021
],
[
0.5,
0.2207295000553131,
0.454057514667511
],
[
0.5,
0.7792705297470093,
0.454057514667511
],
[
0.7207294702529907,
0,
0.04594250023365021
],
[
0.7207294702529907,
0.5,
0.2040574997663498
],
[
0.2792704999446869,
0.5,
0.2040574997663498
],
[
0.5,
0.7207294702529907,
0.795942485332489
],
[
0.5,
0.2792704999446869,
0.795942485332489
],
[
0.7792705297470093,
0.5,
0.545942485332489
],
[
0,
0.7207294702529907,
0.954057514667511
],
[
0,
0.2792704999446869,
0.954057514667511
],
[
0.2207295000553131,
0.5,
0.545942485332489
],
[
0.2207295000553131,
0,
0.704057514667511
],
[
0.7792705297470093,
0,
0.704057514667511
],
[
0.5,
0.7795000076293945,
0.3010619878768921
],
[
0.5,
0.22050000727176666,
0.3010619878768921
],
[
0.7204999923706055,
0.5,
0.051061999052762985
],
[
0,
0.7795000076293945,
0.4489380121231079
],
[
0,
0.22050000727176666,
0.4489380121231079
],
[
0.27950000762939453,
0.5,
0.051061999052762985
],
[
0.27950000762939453,
0,
0.19893799722194672
],
[
0.7204999923706055,
0,
0.19893799722194672
],
[
0,
0.25,
0.125
],
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0,
0.27950000762939453,
0.8010619878768921
],
[
0,
0.7204999923706055,
0.8010619878768921
],
[
0.22050000727176666,
0,
0.5510619878768921
],
[
0.5,
0.27950000762939453,
0.9489380121231079
],
[
0.5,
0.7204999923706055,
0.9489380121231079
],
[
0.7795000076293945,
0,
0.5510619878768921
],
[
0.7795000076293945,
0.5,
0.6989380121231079
],
[
0.22050000727176666,
0.5,
0.6989380121231079
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
]
] |
{
"a": 7.26790189743042,
"b": 7.26790189743042,
"c": 21.524303436279297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Pu2Sn3
|
hard_negative
| false
| null | 0
| 0.239666
| -0.285201
| true
|
[
"metallic"
] | null |
mp-1211218
|
[
"Zn",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 60
| 2
|
[
[
0.5,
0.7796739935874939,
0.9574844837188721
],
[
0.5,
0.2203260064125061,
0.9574844837188721
],
[
0.7203260064125061,
0.5,
0.7074844837188721
],
[
0,
0.7796739935874939,
0.7925155162811279
],
[
0,
0.2203260064125061,
0.7925155162811279
],
[
0.2796739935874939,
0.5,
0.7074844837188721
],
[
0.2796739935874939,
0,
0.5425155162811279
],
[
0.7203260064125061,
0,
0.5425155162811279
],
[
0,
0.2796739935874939,
0.45748451352119446
],
[
0,
0.7203260064125061,
0.45748451352119446
],
[
0.2203260064125061,
0,
0.20748449862003326
],
[
0.5,
0.2796739935874939,
0.29251548647880554
],
[
0.5,
0.7203260064125061,
0.29251548647880554
],
[
0.7796739935874939,
0,
0.20748449862003326
],
[
0.7796739935874939,
0.5,
0.042515501379966736
],
[
0.2203260064125061,
0.5,
0.042515501379966736
],
[
0.732385516166687,
0.6417595148086548,
0.5590969920158386
],
[
0.2676145136356354,
0.3582404851913452,
0.5590969920158386
],
[
0.3582404851913452,
0.23238550126552582,
0.8090969920158386
],
[
0.2676145136356354,
0.1417594999074936,
0.6909030079841614
],
[
0.2676145136356354,
0.8582404851913452,
0.6909030079841614
],
[
0.6417595148086548,
0.767614483833313,
0.8090969920158386
],
[
0.732385516166687,
0.8582404851913452,
0.6909030079841614
],
[
0.732385516166687,
0.1417594999074936,
0.6909030079841614
],
[
0.1417594999074936,
0.23238550126552582,
0.9409030079841614
],
[
0.1417594999074936,
0.767614483833313,
0.9409030079841614
],
[
0.8582404851913452,
0.767614483833313,
0.9409030079841614
],
[
0.8582404851913452,
0.23238550126552582,
0.9409030079841614
],
[
0.732385516166687,
0.3582404851913452,
0.5590969920158386
],
[
0.2676145136356354,
0.6417595148086548,
0.5590969920158386
],
[
0.6417595148086548,
0.23238550126552582,
0.8090969920158386
],
[
0.3582404851913452,
0.767614483833313,
0.8090969920158386
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.25,
0.625
],
[
0.5,
0.75,
0.625
],
[
0.75,
0,
0.875
],
[
0.25,
0,
0.875
],
[
0.23238550126552582,
0.1417594999074936,
0.05909699946641922
],
[
0.767614483833313,
0.8582404851913452,
0.05909699946641922
],
[
0.8582404851913452,
0.732385516166687,
0.3090969920158386
],
[
0.767614483833313,
0.6417595148086548,
0.19090299308300018
],
[
0.767614483833313,
0.3582404851913452,
0.19090299308300018
],
[
0.1417594999074936,
0.2676145136356354,
0.3090969920158386
],
[
0.23238550126552582,
0.3582404851913452,
0.19090299308300018
],
[
0.23238550126552582,
0.6417595148086548,
0.19090299308300018
],
[
0.6417595148086548,
0.732385516166687,
0.4409030079841614
],
[
0.6417595148086548,
0.2676145136356354,
0.4409030079841614
],
[
0.3582404851913452,
0.2676145136356354,
0.4409030079841614
],
[
0.3582404851913452,
0.732385516166687,
0.4409030079841614
],
[
0.23238550126552582,
0.8582404851913452,
0.05909699946641922
],
[
0.767614483833313,
0.1417594999074936,
0.05909699946641922
],
[
0.1417594999074936,
0.732385516166687,
0.3090969920158386
],
[
0.8582404851913452,
0.2676145136356354,
0.3090969920158386
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.75,
0.125
],
[
0,
0.25,
0.125
],
[
0.25,
0.5,
0.375
],
[
0.75,
0.5,
0.375
]
] |
{
"a": 8.966595649719238,
"b": 8.966595649719238,
"c": 20.313264846801758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Sr4Zn11
|
hard_negative
| false
| null | 0
| 0.266858
| 0.03207
| true
|
[
"metallic"
] | null |
mp-1213180
|
[
"Zn",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 60
| 2
|
[
[
0.15258599817752838,
0,
0.5265370011329651
],
[
0.8474140167236328,
0,
0.5265370011329651
],
[
0.5,
0.8474140167236328,
0.7765370011329651
],
[
0.6525859832763672,
0,
0.7234629988670349
],
[
0.3474139869213104,
0,
0.7234629988670349
],
[
0.5,
0.15258599817752838,
0.7765370011329651
],
[
0.5,
0.6525859832763672,
0.9734629988670349
],
[
0.5,
0.3474139869213104,
0.9734629988670349
],
[
0.6525859832763672,
0.5,
0.02653699927031994
],
[
0.3474139869213104,
0.5,
0.02653699927031994
],
[
0,
0.3474139869213104,
0.2765370011329651
],
[
0.15258599817752838,
0.5,
0.2234629988670349
],
[
0.8474140167236328,
0.5,
0.2234629988670349
],
[
0,
0.6525859832763672,
0.2765370011329651
],
[
0,
0.15258599817752838,
0.4734629988670349
],
[
0,
0.8474140167236328,
0.4734629988670349
],
[
0,
0,
0
],
[
0.5,
0,
0.25
],
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0.6557469964027405,
0.704364001750946,
0.6865079998970032
],
[
0.3442530035972595,
0.29563599824905396,
0.6865079998970032
],
[
0.704364001750946,
0.8442530035972595,
0.4365079998970032
],
[
0.6557469964027405,
0.795635998249054,
0.06349200010299683
],
[
0.3442530035972595,
0.795635998249054,
0.06349200010299683
],
[
0.29563599824905396,
0.15574699640274048,
0.4365079998970032
],
[
0.3442530035972595,
0.20436400175094604,
0.06349200010299683
],
[
0.6557469964027405,
0.20436400175094604,
0.06349200010299683
],
[
0.20436400175094604,
0.15574699640274048,
0.8134920001029968
],
[
0.795635998249054,
0.15574699640274048,
0.8134920001029968
],
[
0.795635998249054,
0.8442530035972595,
0.8134920001029968
],
[
0.20436400175094604,
0.8442530035972595,
0.8134920001029968
],
[
0.3442530035972595,
0.704364001750946,
0.6865079998970032
],
[
0.6557469964027405,
0.29563599824905396,
0.6865079998970032
],
[
0.704364001750946,
0.15574699640274048,
0.4365079998970032
],
[
0.29563599824905396,
0.8442530035972595,
0.4365079998970032
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
],
[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.15574699640274048,
0.20436400175094604,
0.18650799989700317
],
[
0.8442530035972595,
0.795635998249054,
0.18650799989700317
],
[
0.20436400175094604,
0.3442530035972595,
0.9365079998970032
],
[
0.15574699640274048,
0.29563599824905396,
0.5634920001029968
],
[
0.8442530035972595,
0.29563599824905396,
0.5634920001029968
],
[
0.795635998249054,
0.6557469964027405,
0.9365079998970032
],
[
0.8442530035972595,
0.704364001750946,
0.5634920001029968
],
[
0.15574699640274048,
0.704364001750946,
0.5634920001029968
],
[
0.704364001750946,
0.6557469964027405,
0.3134920001029968
],
[
0.29563599824905396,
0.6557469964027405,
0.3134920001029968
],
[
0.29563599824905396,
0.3442530035972595,
0.3134920001029968
],
[
0.704364001750946,
0.3442530035972595,
0.3134920001029968
],
[
0.8442530035972595,
0.20436400175094604,
0.18650799989700317
],
[
0.15574699640274048,
0.795635998249054,
0.18650799989700317
],
[
0.20436400175094604,
0.6557469964027405,
0.9365079998970032
],
[
0.795635998249054,
0.3442530035972595,
0.9365079998970032
]
] |
{
"a": 14.542938232421875,
"b": 14.542938232421875,
"c": 6.365386962890625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Nd4Zn11
|
hard_negative
| false
| null | 0
| 0.476584
| 0.126233
| true
|
[
"metallic"
] | null |
mp-1213922
|
[
"O",
"Cl"
] |
[
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
|
[
[
0,
0.06652899831533432,
0.1958570033311844
],
[
0.5,
0.4334709942340851,
0.6958569884300232
],
[
0.9334710240364075,
0.5,
0.4458569884300232
],
[
0,
0.5665289759635925,
0.05414300039410591
],
[
0,
0.4334709942340851,
0.05414300039410591
],
[
0.06652899831533432,
0.5,
0.4458569884300232
],
[
0.06652899831533432,
0,
0.8041430115699768
],
[
0.4334709942340851,
0.5,
0.3041430115699768
],
[
0.5,
0.5665289759635925,
0.6958569884300232
],
[
0,
0.9334710240364075,
0.1958570033311844
],
[
0.4334709942340851,
0,
0.9458569884300232
],
[
0.5,
0.06652899831533432,
0.5541430115699768
],
[
0.5,
0.9334710240364075,
0.5541430115699768
],
[
0.5665289759635925,
0,
0.9458569884300232
],
[
0.5665289759635925,
0.5,
0.3041430115699768
],
[
0.9334710240364075,
0,
0.8041430115699768
],
[
0,
0.24632050096988678,
0.08740349858999252
],
[
0,
0.7536795139312744,
0.08740349858999252
],
[
0.7536795139312744,
0.5,
0.3374035060405731
],
[
0,
0.7463204860687256,
0.16259649395942688
],
[
0,
0.2536795139312744,
0.16259649395942688
],
[
0.24632050096988678,
0.5,
0.3374035060405731
],
[
0.7463204860687256,
0.5,
0.4125964939594269
],
[
0.2536795139312744,
0.5,
0.4125964939594269
],
[
0.5,
0.7463204860687256,
0.5874034762382507
],
[
0.5,
0.2536795139312744,
0.5874034762382507
],
[
0.2536795139312744,
0,
0.8374034762382507
],
[
0.5,
0.24632050096988678,
0.6625965237617493
],
[
0.5,
0.7536795139312744,
0.6625965237617493
],
[
0.7463204860687256,
0,
0.8374034762382507
],
[
0.24632050096988678,
0,
0.9125965237617493
],
[
0.7536795139312744,
0,
0.9125965237617493
]
] |
{
"a": 15.046921730041504,
"b": 15.046921730041504,
"c": 16.287410736083984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ClO
|
general_inorganic
| false
| null | 1.6924
| 0.216283
| -0.04837
| false
|
[
"oxide",
"halide"
] | null |
mp-1214857
|
[
"Cl",
"Au"
] |
[
79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.2690480053424835,
0.2463179975748062
],
[
0,
0.7309520244598389,
0.2463179975748062
],
[
0.7309520244598389,
0.5,
0.4963180124759674
],
[
0,
0.7690479755401611,
0.00368200009688735
],
[
0,
0.23095199465751648,
0.00368200009688735
],
[
0.2690480053424835,
0.5,
0.4963180124759674
],
[
0.7690479755401611,
0.5,
0.2536819875240326
],
[
0.23095199465751648,
0.5,
0.2536819875240326
],
[
0.5,
0.7690479755401611,
0.746317982673645
],
[
0.5,
0.23095199465751648,
0.746317982673645
],
[
0.23095199465751648,
0,
0.996317982673645
],
[
0.5,
0.2690480053424835,
0.503682017326355
],
[
0.5,
0.7309520244598389,
0.503682017326355
],
[
0.7690479755401611,
0,
0.996317982673645
],
[
0.2690480053424835,
0,
0.753682017326355
],
[
0.7309520244598389,
0,
0.753682017326355
]
] |
{
"a": 9.95681381225586,
"b": 9.95681381225586,
"c": 17.037311553955078,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
AuCl4
|
hard_negative
| false
| null | 0.0019
| 0.040175
| -0.218402
| false
|
[
"halide"
] | null |
mp-1217320
|
[
"As",
"Te"
] |
[
52,
52,
52,
52,
33,
33,
33,
33,
33,
33,
33,
33
] | 12
| 2
|
[
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0,
0.25,
0.375
],
[
0.5,
0.25,
0.875
],
[
0.75,
0,
0.625
],
[
0.75,
0.5,
0.125
],
[
0.5,
0.75,
0.875
],
[
0,
0.75,
0.375
],
[
0.25,
0.5,
0.125
],
[
0.25,
0,
0.625
]
] |
{
"a": 7.112907886505127,
"b": 7.112907886505127,
"c": 5.8810319900512695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
TeAs2
|
hard_negative
| false
| null | 0
| 0.214848
| 0.21401
| true
|
[
"metallic"
] | null |
mp-1219477
|
[
"Sb",
"Te"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
]
] |
{
"a": 7.927998065948486,
"b": 7.927998065948486,
"c": 6.142181873321533,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Sb2Te
|
hard_negative
| false
| null | 0
| 0.093996
| -0.126527
| true
|
[
"metallic"
] | null |
mp-1220020
|
[
"P",
"Se"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
]
] |
{
"a": 6.504327774047852,
"b": 6.504327774047852,
"c": 5.122014045715332,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
P2Se
|
hard_negative
| false
| null | 0
| 0.360597
| 0.30028
| true
|
[
"metallic"
] | null |
mp-1220021
|
[
"P",
"S"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
]
] |
{
"a": 6.430349826812744,
"b": 6.430349826812744,
"c": 4.713632106781006,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
P2S
|
hard_negative
| false
| null | 0
| 0.358384
| 0.238296
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1221594
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.27084699273109436,
0,
0.15513800084590912
],
[
0,
0.7708470225334167,
0.4051379859447479
],
[
0,
0.22915300726890564,
0.4051379859447479
],
[
0.7291529774665833,
0,
0.15513800084590912
],
[
0.7291529774665833,
0.5,
0.09486199915409088
],
[
0.5,
0.22915300726890564,
0.3448620140552521
],
[
0.5,
0.7708470225334167,
0.3448620140552521
],
[
0.27084699273109436,
0.5,
0.09486199915409088
],
[
0.7708470225334167,
0.5,
0.6551380157470703
],
[
0.5,
0.27084699273109436,
0.9051380157470703
],
[
0.5,
0.7291529774665833,
0.9051380157470703
],
[
0.22915300726890564,
0.5,
0.6551380157470703
],
[
0.22915300726890564,
0,
0.5948619842529297
],
[
0,
0.7291529774665833,
0.8448619842529297
],
[
0,
0.27084699273109436,
0.8448619842529297
],
[
0.7708470225334167,
0,
0.5948619842529297
]
] |
{
"a": 5.748054027557373,
"b": 5.748054027557373,
"c": 9.91401195526123,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
MnO4
|
hard_negative
| false
| null | 0
| 0.520199
| -0.573318
| true
|
[
"oxide",
"metallic"
] | null |
mp-1228819
|
[
"S",
"As"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
]
] |
{
"a": 7.012959957122803,
"b": 7.012959957122803,
"c": 4.971837997436523,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
As2S
|
hard_negative
| false
| null | 0
| 0.152379
| 0.045992
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1228838
|
[
"As",
"Se"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
]
] |
{
"a": 7.058835983276367,
"b": 7.058835983276367,
"c": 5.3071417808532715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
As2Se
|
hard_negative
| false
| null | 0
| 0.134924
| 0.055263
| true
|
[
"metallic"
] | null |
mp-12597
|
[
"P",
"Ta"
] |
[
73,
73,
73,
73,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
]
] |
{
"a": 3.5055019855499268,
"b": 3.5055019855499268,
"c": 10.441346168518066,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
TaP
|
hard_negative
| false
| null | 0
| 0.685336
| -0.31023
| true
|
[
"metallic"
] | null |
mp-1271940
|
[
"O",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
[
0.25,
0,
0.375
],
[
0.25,
0.5,
0.875
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.75,
0.125
],
[
0,
0.75,
0.625
],
[
0.75,
0.5,
0.875
],
[
0.75,
0,
0.375
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0,
0.25,
0.625
],
[
0.5,
0.25,
0.125
],
[
0,
0.7330340147018433,
0.860260009765625
],
[
0.23303399980068207,
0,
0.610260009765625
],
[
0.23303399980068207,
0.5,
0.639739990234375
],
[
0.26696598529815674,
0,
0.1397400051355362
],
[
0.5,
0.7669659852981567,
0.360260009765625
],
[
0.7669659852981567,
0,
0.610260009765625
],
[
0,
0.7669659852981567,
0.389739990234375
],
[
0,
0.23303399980068207,
0.389739990234375
],
[
0.5,
0.23303399980068207,
0.360260009765625
],
[
0.7330340147018433,
0.5,
0.1102600023150444
],
[
0.7330340147018433,
0,
0.1397400051355362
],
[
0.7669659852981567,
0.5,
0.639739990234375
],
[
0,
0.26696598529815674,
0.860260009765625
],
[
0.26696598529815674,
0.5,
0.1102600023150444
],
[
0.5,
0.26696598529815674,
0.889739990234375
],
[
0.5,
0.7330340147018433,
0.889739990234375
]
] |
{
"a": 6.058984279632568,
"b": 6.058984279632568,
"c": 7.995131015777588,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Co3O4
|
hard_negative
| false
| null | 0
| 0.089898
| -1.20044
| true
|
[
"oxide",
"metallic"
] | null |
mp-12750
|
[
"Ge",
"Sm"
] |
[
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.329026997089386
],
[
0.5,
0.5,
0.07902699708938599
],
[
0.5,
0,
0.170973002910614
],
[
0,
0,
0.420973002910614
],
[
0,
0.5,
0.829026997089386
],
[
0,
0,
0.579026997089386
],
[
0,
0.5,
0.670973002910614
],
[
0.5,
0.5,
0.920973002910614
]
] |
{
"a": 4.088895797729492,
"b": 4.088895797729492,
"c": 16.399335861206055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
SmGe2
|
hard_negative
| false
| null | 0
| 0.078375
| -0.582718
| true
|
[
"metallic"
] | null |
mp-12769
|
[
"Si",
"Y"
] |
[
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.8329675197601318
],
[
0,
0,
0.9170324802398682
],
[
0.5,
0,
0.6670324802398682
],
[
0,
0,
0.08296751230955124
],
[
0,
0.5,
0.33296751976013184
],
[
0.5,
0.5,
0.41703248023986816
],
[
0,
0.5,
0.16703249514102936
],
[
0.5,
0.5,
0.5829675197601318
]
] |
{
"a": 3.9687814712524414,
"b": 3.9687814712524414,
"c": 14.629801750183105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
YSi2
|
hard_negative
| false
| null | 0
| 0.038531
| -0.560288
| true
|
[
"metallic"
] | null |
mp-12770
|
[
"Si",
"Dy"
] |
[
66,
66,
66,
66,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.16857732832431793
],
[
0.5,
0.5,
0.08142266422510147
],
[
0.5,
0,
0.3314226567745209
],
[
0,
0,
0.4185773432254791
],
[
0,
0.5,
0.6685773134231567
],
[
0,
0,
0.5814226865768433
],
[
0,
0.5,
0.8314226865768433
],
[
0.5,
0.5,
0.9185773134231567
]
] |
{
"a": 3.90626859664917,
"b": 3.90626859664917,
"c": 14.962250709533691,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
DySi2
|
hard_negative
| false
| null | 0
| 0.08255
| -0.564634
| true
|
[
"metallic"
] | null |
mp-1278937
|
[
"O",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.5,
0.75,
0.125
],
[
0.5,
0.25,
0.125
],
[
0.75,
0,
0.375
],
[
0.25,
0,
0.375
],
[
0,
0.25,
0.625
],
[
0,
0.75,
0.625
],
[
0.25,
0.5,
0.875
],
[
0.75,
0.5,
0.875
],
[
0.5,
0.7245140075683594,
0.8913099765777588
],
[
0.7245140075683594,
0.5,
0.10869000107049942
],
[
0.5,
0.7754859924316406,
0.3586899936199188
],
[
0.5,
0.22451399266719818,
0.3586899936199188
],
[
0.2754859924316406,
0,
0.14131000638008118
],
[
0.7245140075683594,
0,
0.14131000638008118
],
[
0.5,
0.2754859924316406,
0.8913099765777588
],
[
0.2754859924316406,
0.5,
0.10869000107049942
],
[
0,
0.22451399266719818,
0.3913100063800812
],
[
0.22451399266719818,
0,
0.6086900234222412
],
[
0,
0.2754859924316406,
0.8586900234222412
],
[
0,
0.7245140075683594,
0.8586900234222412
],
[
0.7754859924316406,
0.5,
0.6413099765777588
],
[
0.22451399266719818,
0.5,
0.6413099765777588
],
[
0,
0.7754859924316406,
0.3913100063800812
],
[
0.7754859924316406,
0,
0.6086900234222412
]
] |
{
"a": 5.583576679229736,
"b": 5.583576679229736,
"c": 8.146374702453613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
CoO2
|
general_inorganic
| false
| null | 0.9448
| 0.057328
| -1.015104
| false
|
[
"oxide"
] | null |
mp-13444
|
[
"Li",
"Sn"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 24
| 2
|
[
[
0.5,
0.5,
0.16254441440105438
],
[
0,
0.5,
0.9125444293022156
],
[
0.5,
0,
0.08745557814836502
],
[
0,
0,
0.3374555706977844
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0,
0.6625444293022156
],
[
0.5,
0,
0.4125444293022156
],
[
0,
0.5,
0.5874555706977844
],
[
0.5,
0.5,
0.8374555706977844
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.3288440704345703
],
[
0,
0.5,
0.07884406298398972
],
[
0.5,
0,
0.9211559295654297
],
[
0,
0,
0.1711559295654297
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.8288440704345703
],
[
0.5,
0,
0.5788440704345703
],
[
0,
0.5,
0.4211559295654297
],
[
0.5,
0.5,
0.6711559295654297
]
] |
{
"a": 4.428230285644531,
"b": 4.428230285644531,
"c": 25.667999267578125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
LiSn
|
hard_negative
| true
| 12
| 0
| 0.000181
| -0.325686
| true
|
[
"li",
"metallic"
] | null |
mp-1365799
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
|
[
[
0.5,
0.3060010075569153,
0.9111899733543396
],
[
0.0792199969291687,
0.4207800030708313,
0.25
],
[
0.9207800030708313,
0.5792199969291687,
0.25
],
[
0.9207800030708313,
0.4207800030708313,
0.25
],
[
0.4207800030708313,
0.5792199969291687,
0
],
[
0.0792199969291687,
0.5792199969291687,
0.25
],
[
0.3060010075569153,
0.5,
0.08880999684333801
],
[
0.5792199969291687,
0.5792199969291687,
0
],
[
0.5,
0.6939989924430847,
0.9111899733543396
],
[
0.1939990073442459,
0.5,
0.161190003156662
],
[
0.6939989924430847,
0.5,
0.08880999684333801
],
[
0.4207800030708313,
0.4207800030708313,
0
],
[
0.8060010075569153,
0.5,
0.161190003156662
],
[
0,
0.3060010075569153,
0.338809996843338
],
[
0,
0.6939989924430847,
0.338809996843338
],
[
0.5792199969291687,
0.4207800030708313,
0
],
[
0,
0.8060010075569153,
0.411190003156662
],
[
0.5792199969291687,
0.9207800030708313,
0.75
],
[
0.4207800030708313,
0.0792199969291687,
0.75
],
[
0.4207800030708313,
0.9207800030708313,
0.75
],
[
0.9207800030708313,
0.0792199969291687,
0.5
],
[
0.5792199969291687,
0.0792199969291687,
0.75
],
[
0.8060010075569153,
0,
0.5888100266456604
],
[
0.0792199969291687,
0.0792199969291687,
0.5
],
[
0,
0.1939990073442459,
0.411190003156662
],
[
0.6939989924430847,
0,
0.6611899733543396
],
[
0.1939990073442459,
0,
0.5888100266456604
],
[
0.9207800030708313,
0.9207800030708313,
0.5
],
[
0.3060010075569153,
0,
0.6611899733543396
],
[
0.5,
0.8060010075569153,
0.8388100266456604
],
[
0.5,
0.1939990073442459,
0.8388100266456604
],
[
0.0792199969291687,
0.9207800030708313,
0.5
],
[
0.3473840057849884,
0.9251270294189453,
0.6946889758110046
],
[
0.847383975982666,
0.07487300038337708,
0.5553110241889954
],
[
0.9251270294189453,
0.3473840057849884,
0.305310994386673
],
[
0.7885100245475769,
0.5,
0.07120800018310547
],
[
0.9251270294189453,
0.652616024017334,
0.305310994386673
],
[
0.847383975982666,
0.5748729705810547,
0.19468900561332703
],
[
0.1526159942150116,
0.07487300038337708,
0.5553110241889954
],
[
0.3473840057849884,
0.4251269996166229,
0.05531100183725357
],
[
0.5,
0.9186000227928162,
0.7031859755516052
],
[
0.652616024017334,
0.9251270294189453,
0.6946889758110046
],
[
0,
0.5813999772071838,
0.2031860053539276
],
[
0.7114899754524231,
0.5,
0.17879199981689453
],
[
0.7114899754524231,
0,
0.5712080001831055
],
[
0,
0.7114899754524231,
0.42879199981689453
],
[
0.07487300038337708,
0.652616024017334,
0.305310994386673
],
[
0.07487300038337708,
0.3473840057849884,
0.305310994386673
],
[
0,
0.2885099947452545,
0.42879199981689453
],
[
0.4251269996166229,
0.3473840057849884,
0.9446889758110046
],
[
0.9186000227928162,
0.5,
0.2968139946460724
],
[
0.7885100245475769,
0,
0.6787919998168945
],
[
0.652616024017334,
0.4251269996166229,
0.05531100183725357
],
[
0,
0.08139999955892563,
0.5468140244483948
],
[
0.4251269996166229,
0.652616024017334,
0.9446889758110046
],
[
0.5748729705810547,
0.652616024017334,
0.9446889758110046
],
[
0.5748729705810547,
0.3473840057849884,
0.9446889758110046
],
[
0.5,
0.2885099947452545,
0.8212080001831055
],
[
0.5813999772071838,
0.5,
0.9531859755516052
],
[
0.5,
0.4185999929904938,
0.046813998371362686
],
[
0.1526159942150116,
0.5748729705810547,
0.19468900561332703
],
[
0.08139999955892563,
0.5,
0.2968139946460724
],
[
0.4185999929904938,
0.5,
0.9531859755516052
],
[
0.5,
0.7114899754524231,
0.8212080001831055
],
[
0.847383975982666,
0.4251269996166229,
0.19468900561332703
],
[
0.3473840057849884,
0.5748729705810547,
0.05531100183725357
],
[
0.4251269996166229,
0.847383975982666,
0.8053110241889954
],
[
0.2885099947452545,
0,
0.5712080001831055
],
[
0.4251269996166229,
0.1526159942150116,
0.8053110241889954
],
[
0.3473840057849884,
0.07487300038337708,
0.6946889758110046
],
[
0.652616024017334,
0.5748729705810547,
0.05531100183725357
],
[
0.847383975982666,
0.9251270294189453,
0.5553110241889954
],
[
0,
0.4185999929904938,
0.2031860053539276
],
[
0.1526159942150116,
0.4251269996166229,
0.19468900561332703
],
[
0.5,
0.08139999955892563,
0.7031859755516052
],
[
0.21149000525474548,
0,
0.6787919998168945
],
[
0.21149000525474548,
0.5,
0.07120800018310547
],
[
0.5,
0.21149000525474548,
0.9287919998168945
],
[
0.5748729705810547,
0.1526159942150116,
0.8053110241889954
],
[
0.5748729705810547,
0.847383975982666,
0.8053110241889954
],
[
0.5,
0.7885100245475769,
0.9287919998168945
],
[
0.9251270294189453,
0.847383975982666,
0.444689005613327
],
[
0.4185999929904938,
0,
0.7968140244483948
],
[
0.2885099947452545,
0.5,
0.17879199981689453
],
[
0.1526159942150116,
0.9251270294189453,
0.5553110241889954
],
[
0.5,
0.5813999772071838,
0.046813998371362686
],
[
0.9251270294189453,
0.1526159942150116,
0.444689005613327
],
[
0.07487300038337708,
0.1526159942150116,
0.444689005613327
],
[
0.07487300038337708,
0.847383975982666,
0.444689005613327
],
[
0,
0.7885100245475769,
0.32120800018310547
],
[
0.08139999955892563,
0,
0.4531860053539276
],
[
0,
0.9186000227928162,
0.5468140244483948
],
[
0.652616024017334,
0.07487300038337708,
0.6946889758110046
],
[
0.5813999772071838,
0,
0.7968140244483948
],
[
0.9186000227928162,
0,
0.4531860053539276
],
[
0,
0.21149000525474548,
0.32120800018310547
]
] |
{
"a": 17.748991012573242,
"b": 17.748991012573242,
"c": 17.721464157104492,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
SiO2
|
general_inorganic
| false
| null | 5.793
| 0.204473
| -3.068358
| false
|
[
"oxide",
"silicate"
] | null |
mp-13955
|
[
"Si",
"Sm"
] |
[
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.3361496031284332
],
[
0,
0,
0.08614961057901382
],
[
0,
0.5,
0.16385039687156677
],
[
0,
0,
0.9138503670692444
],
[
0.5,
0,
0.8361496329307556
],
[
0.5,
0.5,
0.5861496329307556
],
[
0.5,
0,
0.6638503670692444
],
[
0.5,
0.5,
0.4138503968715668
]
] |
{
"a": 4.252810001373291,
"b": 4.252810001373291,
"c": 13.401339530944824,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
SmSi2
|
hard_negative
| false
| null | 0
| 0.036249
| -0.624726
| true
|
[
"metallic"
] | null |
mp-1478
|
[
"O",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
[
0.75,
0.5,
0.875
],
[
0.5,
0.75,
0.125
],
[
0.25,
0.5,
0.875
],
[
0.5,
0.25,
0.125
],
[
0,
0.25,
0.125
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
],
[
0,
0.75,
0.125
],
[
0.25,
0,
0.375
],
[
0,
0.25,
0.625
],
[
0.75,
0,
0.375
],
[
0,
0.75,
0.625
],
[
0.5,
0.75,
0.625
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0.5,
0.25,
0.625
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0.7615724802017212
],
[
0,
0.5,
0.011572484858334064
],
[
0.5,
0,
0.9884275197982788
],
[
0.5,
0.5,
0.7384275197982788
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.2615724802017212
],
[
0.5,
0,
0.5115724802017212
],
[
0,
0.5,
0.4884275197982788
],
[
0,
0,
0.2384275197982788
]
] |
{
"a": 5.790590286254883,
"b": 5.790590286254883,
"c": 9.892335891723633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Cu4O3
|
hard_negative
| false
| null | 0
| 0.007516
| -0.807441
| true
|
[
"oxide",
"metallic"
] | null |
mp-1727
|
[
"Si",
"Sr"
] |
[
38,
38,
38,
38,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.3335080146789551
],
[
0,
0,
0.08350800722837448
],
[
0,
0.5,
0.16649200022220612
],
[
0,
0,
0.9164919853210449
],
[
0.5,
0,
0.8335080146789551
],
[
0.5,
0.5,
0.5835080146789551
],
[
0.5,
0,
0.6664919853210449
],
[
0.5,
0.5,
0.4164919853210449
]
] |
{
"a": 4.437861442565918,
"b": 4.437861442565918,
"c": 13.86120319366455,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
SrSi2
|
hard_negative
| false
| null | 0
| 0.012737
| -0.394981
| true
|
[
"metallic"
] | null |
mp-18026
|
[
"Zn",
"Sr"
] |
[
38,
38,
38,
38,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 48
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.29329630732536316,
0.8757940530776978,
0.44402503967285156
],
[
0.20670369267463684,
0.6242059469223022,
0.9440250396728516
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.75,
0,
0.125
],
[
0.29329630732536316,
0.12420591711997986,
0.44402503967285156
],
[
0.37579408288002014,
0.29329630732536316,
0.6940250396728516
],
[
0.12420591711997986,
0.20670369267463684,
0.19402505457401276
],
[
0.20670369267463684,
0.37579408288002014,
0.9440250396728516
],
[
0.12420591711997986,
0.29329630732536316,
0.5559749603271484
],
[
0.37579408288002014,
0.20670369267463684,
0.05597494915127754
],
[
0.29329630732536316,
0.37579408288002014,
0.30597496032714844
],
[
0.20670369267463684,
0.12420591711997986,
0.8059749603271484
],
[
0.20670369267463684,
0.8757940530776978,
0.8059749603271484
],
[
0.12420591711997986,
0.7067037224769592,
0.5559749603271484
],
[
0.37579408288002014,
0.7932962775230408,
0.05597494915127754
],
[
0.29329630732536316,
0.6242059469223022,
0.30597496032714844
],
[
0.37579408288002014,
0.7067037224769592,
0.6940250396728516
],
[
0.12420591711997986,
0.7932962775230408,
0.19402505457401276
],
[
0.7932962775230408,
0.37579408288002014,
0.9440250396728516
],
[
0.7067037224769592,
0.12420591711997986,
0.44402503967285156
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0.25,
0.5,
0.625
],
[
0.7932962775230408,
0.6242059469223022,
0.9440250396728516
],
[
0.8757940530776978,
0.7932962775230408,
0.19402505457401276
],
[
0.6242059469223022,
0.7067037224769592,
0.6940250396728516
],
[
0.7067037224769592,
0.8757940530776978,
0.44402503967285156
],
[
0.6242059469223022,
0.7932962775230408,
0.05597494915127754
],
[
0.8757940530776978,
0.7067037224769592,
0.5559749603271484
],
[
0.7932962775230408,
0.8757940530776978,
0.8059749603271484
],
[
0.7067037224769592,
0.6242059469223022,
0.30597496032714844
],
[
0.7067037224769592,
0.37579408288002014,
0.30597496032714844
],
[
0.6242059469223022,
0.20670369267463684,
0.05597494915127754
],
[
0.8757940530776978,
0.29329630732536316,
0.5559749603271484
],
[
0.7932962775230408,
0.12420591711997986,
0.8059749603271484
],
[
0.8757940530776978,
0.20670369267463684,
0.19402505457401276
],
[
0.6242059469223022,
0.29329630732536316,
0.6940250396728516
]
] |
{
"a": 10.593490600585938,
"b": 10.593490600585938,
"c": 6.812961101531982,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
SrZn11
|
hard_negative
| false
| null | 0
| 0.011866
| -0.195248
| true
|
[
"metallic"
] | null |
mp-18567
|
[
"Ca",
"Zn"
] |
[
20,
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 48
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0.12182454019784927,
0.7060376405715942,
0.5535905361175537
],
[
0.2939623296260834,
0.6218245625495911,
0.3035905361175537
],
[
0.20603767037391663,
0.8781754374504089,
0.8035905361175537
],
[
0.3781754672527313,
0.7939623594284058,
0.053590551018714905
],
[
0.20603767037391663,
0.6218245625495911,
0.9464094638824463
],
[
0.2939623296260834,
0.8781754374504089,
0.4464094638824463
],
[
0.12182454019784927,
0.7939623594284058,
0.1964094489812851
],
[
0.3781754672527313,
0.7060376405715942,
0.6964094638824463
],
[
0.3781754672527313,
0.2939623296260834,
0.6964094638824463
],
[
0.20603767037391663,
0.3781754672527313,
0.9464094638824463
],
[
0.2939623296260834,
0.12182454019784927,
0.4464094638824463
],
[
0.12182454019784927,
0.20603767037391663,
0.1964094489812851
],
[
0.2939623296260834,
0.3781754672527313,
0.3035905361175537
],
[
0.20603767037391663,
0.12182454019784927,
0.8035905361175537
],
[
0.3781754672527313,
0.20603767037391663,
0.053590551018714905
],
[
0.12182454019784927,
0.2939623296260834,
0.5535905361175537
],
[
0.75,
0,
0.125
],
[
0,
0.25,
0.875
],
[
0,
0.75,
0.875
],
[
0.25,
0,
0.125
],
[
0,
0,
0
],
[
0.5,
0,
0.25
],
[
0.6218245625495911,
0.20603767037391663,
0.053590551018714905
],
[
0.7939623594284058,
0.12182454019784927,
0.8035905361175537
],
[
0.7060376405715942,
0.3781754672527313,
0.3035905361175537
],
[
0.8781754374504089,
0.2939623296260834,
0.5535905361175537
],
[
0.7060376405715942,
0.12182454019784927,
0.4464094638824463
],
[
0.7939623594284058,
0.3781754672527313,
0.9464094638824463
],
[
0.6218245625495911,
0.2939623296260834,
0.6964094638824463
],
[
0.8781754374504089,
0.20603767037391663,
0.1964094489812851
],
[
0.8781754374504089,
0.7939623594284058,
0.1964094489812851
],
[
0.7060376405715942,
0.8781754374504089,
0.4464094638824463
],
[
0.7939623594284058,
0.6218245625495911,
0.9464094638824463
],
[
0.6218245625495911,
0.7060376405715942,
0.6964094638824463
],
[
0.7939623594284058,
0.8781754374504089,
0.8035905361175537
],
[
0.7060376405715942,
0.6218245625495911,
0.3035905361175537
],
[
0.8781754374504089,
0.7060376405715942,
0.5535905361175537
],
[
0.6218245625495911,
0.7939623594284058,
0.053590551018714905
],
[
0.25,
0.5,
0.625
],
[
0.5,
0.75,
0.375
],
[
0.5,
0.25,
0.375
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
]
] |
{
"a": 10.515351295471191,
"b": 10.515351295471191,
"c": 6.737052917480469,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
CaZn11
|
hard_negative
| false
| null | 0
| 0
| -0.164965
| true
|
[
"metallic"
] | null |
mp-18759
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.375
],
[
0,
0.75,
0.625
],
[
0,
0.25,
0.625
],
[
0.75,
0,
0.375
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.75,
0.5,
0.875
],
[
0.5,
0.25,
0.125
],
[
0.5,
0.75,
0.125
],
[
0.25,
0.5,
0.875
],
[
0,
0.7772010564804077,
0.383273720741272
],
[
0.22279894351959229,
0,
0.616726279258728
],
[
0.7227989435195923,
0,
0.13327370584011078
],
[
0.2772010564804077,
0,
0.13327370584011078
],
[
0.5,
0.7772010564804077,
0.366726279258728
],
[
0.5,
0.22279894351959229,
0.366726279258728
],
[
0,
0.22279894351959229,
0.383273720741272
],
[
0.7772010564804077,
0,
0.616726279258728
],
[
0.5,
0.2772010564804077,
0.883273720741272
],
[
0.7227989435195923,
0.5,
0.11672628670930862
],
[
0.22279894351959229,
0.5,
0.633273720741272
],
[
0.7772010564804077,
0.5,
0.633273720741272
],
[
0,
0.2772010564804077,
0.866726279258728
],
[
0,
0.7227989435195923,
0.866726279258728
],
[
0.5,
0.7227989435195923,
0.883273720741272
],
[
0.2772010564804077,
0.5,
0.11672628670930862
]
] |
{
"a": 5.747147083282471,
"b": 5.747147083282471,
"c": 9.416669845581055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Mn3O4
|
general_inorganic
| false
| null | 0.8135
| 0
| -2.050409
| false
|
[
"oxide"
] | null |
mp-1890
|
[
"B",
"Mo"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 2
|
[
[
0.5,
0,
0.5947964191436768
],
[
0,
0,
0.8447964191436768
],
[
0.5,
0.5,
0.6552035808563232
],
[
0,
0.5,
0.40520361065864563
],
[
0,
0.5,
0.09479639679193497
],
[
0.5,
0.5,
0.34479638934135437
],
[
0,
0,
0.15520359575748444
],
[
0.5,
0,
0.9052035808563232
],
[
0.5,
0,
0.4469657838344574
],
[
0,
0,
0.696965754032135
],
[
0.5,
0.5,
0.803034245967865
],
[
0,
0.5,
0.553034245967865
],
[
0,
0.5,
0.946965754032135
],
[
0.5,
0.5,
0.1969657838344574
],
[
0,
0,
0.3030342161655426
],
[
0.5,
0,
0.0530342198908329
]
] |
{
"a": 3.1162359714508057,
"b": 3.1162359714508057,
"c": 16.98923110961914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
BMo
|
hard_negative
| false
| null | 0
| 0
| -0.523963
| true
|
[
"metallic"
] | null |
mp-1898
|
[
"Si",
"Ce"
] |
[
58,
58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.8341535329818726
],
[
0.5,
0.5,
0.5841535329818726
],
[
0.5,
0,
0.6658464670181274
],
[
0.5,
0.5,
0.41584643721580505
],
[
0,
0.5,
0.33415356278419495
],
[
0,
0,
0.08415355533361435
],
[
0,
0.5,
0.16584645211696625
],
[
0,
0,
0.9158464670181274
]
] |
{
"a": 4.179932594299316,
"b": 4.179932594299316,
"c": 13.984848022460938,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
CeSi2
|
hard_negative
| false
| null | 0
| 0
| -0.67781
| true
|
[
"metallic"
] | null |
mp-1974638
|
[
"Mn",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 48
| 2
|
[
[
0.6926097273826599,
0.8073902726173401,
0.25
],
[
0.3073902726173401,
0.1926097273826599,
0.25
],
[
0.5,
0,
0.45278725028038025
],
[
0.5,
0,
0.04721275344491005
],
[
0.3073902726173401,
0.8073902726173401,
0.25
],
[
0.1926097273826599,
0.6926097273826599,
0.75
],
[
0.8073902726173401,
0.1926097273826599,
0.5
],
[
0.1926097273826599,
0.8073902726173401,
0.5
],
[
0,
0,
0.29721274971961975
],
[
0,
0,
0.7027872204780579
],
[
0.1926097273826599,
0.1926097273826599,
0.5
],
[
0.3073902726173401,
0.3073902726173401,
0
],
[
0.1926097273826599,
0.3073902726173401,
0.75
],
[
0.8073902726173401,
0.6926097273826599,
0.75
],
[
0,
0.5,
0.9527872204780579
],
[
0,
0.5,
0.5472127795219421
],
[
0.8073902726173401,
0.3073902726173401,
0.75
],
[
0.6926097273826599,
0.1926097273826599,
0.25
],
[
0.3073902726173401,
0.6926097273826599,
0
],
[
0.6926097273826599,
0.3073902726173401,
0
],
[
0.5,
0.5,
0.7972127795219421
],
[
0.5,
0.5,
0.20278725028038025
],
[
0.6926097273826599,
0.6926097273826599,
0
],
[
0.8073902726173401,
0.8073902726173401,
0.5
],
[
0.25,
0.5,
0.375
],
[
0,
0.25,
0.125
],
[
0.25,
0,
0.875
],
[
0,
0.75,
0.125
],
[
0.3375578820705414,
0,
0.6691532731056213
],
[
0.5,
0.16244211792945862,
0.8308467268943787
],
[
0.16244211792945862,
0.5,
0.16915327310562134
],
[
0,
0.3375578820705414,
0.33084672689437866
],
[
0.16244211792945862,
0,
0.08084672689437866
],
[
0,
0.837557852268219,
0.9191532731056213
],
[
0.3375578820705414,
0.5,
0.5808467268943787
],
[
0.5,
0.662442147731781,
0.41915327310562134
],
[
0.75,
0,
0.875
],
[
0.5,
0.75,
0.625
],
[
0.75,
0.5,
0.375
],
[
0.5,
0.25,
0.625
],
[
0.837557852268219,
0.5,
0.16915327310562134
],
[
0,
0.662442147731781,
0.33084672689437866
],
[
0.662442147731781,
0,
0.6691532731056213
],
[
0.5,
0.837557852268219,
0.8308467268943787
],
[
0.662442147731781,
0.5,
0.5808467268943787
],
[
0.5,
0.3375578820705414,
0.41915327310562134
],
[
0.837557852268219,
0,
0.08084672689437866
],
[
0,
0.16244211792945862,
0.9191532731056213
]
] |
{
"a": 8.457497596740723,
"b": 8.457497596740723,
"c": 11.548135757446289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
HfMn
|
hard_negative
| false
| null | 0
| 0
| -0.155612
| true
|
[
"metallic"
] | null |
mp-19761
|
[
"Ge",
"La"
] |
[
57,
57,
57,
57,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.1678760051727295
],
[
0,
0,
0.0821240022778511
],
[
0,
0.5,
0.3321239948272705
],
[
0.5,
0.5,
0.4178760051727295
],
[
0.5,
0,
0.6678760051727295
],
[
0.5,
0.5,
0.5821239948272705
],
[
0.5,
0,
0.8321239948272705
],
[
0,
0,
0.9178760051727295
]
] |
{
"a": 4.32098388671875,
"b": 4.32098388671875,
"c": 15.6810941696167,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
LaGe2
|
hard_negative
| false
| null | 0
| 0.005902
| -0.759551
| true
|
[
"metallic"
] | null |
mp-2062
|
[
"Si",
"La"
] |
[
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.33576732873916626
],
[
0,
0,
0.08576732128858566
],
[
0,
0.5,
0.16423268616199493
],
[
0,
0,
0.9142326712608337
],
[
0.5,
0,
0.8357673287391663
],
[
0.5,
0.5,
0.5857673287391663
],
[
0.5,
0,
0.6642326712608337
],
[
0.5,
0.5,
0.41423267126083374
]
] |
{
"a": 4.388343334197998,
"b": 4.388343334197998,
"c": 13.61016845703125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
LaSi2
|
hard_negative
| false
| null | 0
| 0
| -0.708237
| true
|
[
"metallic"
] | null |
mp-2067
|
[
"Ga",
"Th"
] |
[
90,
90,
90,
90,
31,
31,
31,
31,
31,
31,
31,
31
] | 12
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.8332276344299316
],
[
0.5,
0.5,
0.5832276344299316
],
[
0.5,
0,
0.6667723655700684
],
[
0.5,
0.5,
0.41677233576774597
],
[
0,
0.5,
0.33322766423225403
],
[
0,
0,
0.08322765678167343
],
[
0,
0.5,
0.16677233576774597
],
[
0,
0,
0.9167723655700684
]
] |
{
"a": 4.263976573944092,
"b": 4.263976573944092,
"c": 14.636791229248047,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ThGa2
|
hard_negative
| false
| null | 0
| 0
| -0.744963
| true
|
[
"metallic"
] | null |
mp-20800
|
[
"Zr",
"In"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 24
| 2
|
[
[
0.5,
0,
0.3270813822746277
],
[
0.5,
0.5,
0.07708138972520828
],
[
0.5,
0.5,
0.9229186177253723
],
[
0.5,
0,
0.17291860282421112
],
[
0,
0.5,
0.8270813822746277
],
[
0,
0,
0.5770813822746277
],
[
0,
0,
0.4229186177253723
],
[
0,
0.5,
0.6729186177253723
],
[
0,
0.5,
0.0005032300250604749
],
[
0.5,
0.5,
0.2505032420158386
],
[
0,
0,
0.24949677288532257
],
[
0.5,
0,
0.9994967579841614
],
[
0,
0.5,
0.16202089190483093
],
[
0,
0,
0.9120208621025085
],
[
0,
0,
0.08797910809516907
],
[
0,
0.5,
0.33797910809516907
],
[
0.5,
0,
0.5005032420158386
],
[
0,
0,
0.7505032420158386
],
[
0.5,
0.5,
0.7494967579841614
],
[
0,
0.5,
0.4994967579841614
],
[
0.5,
0,
0.6620208621025085
],
[
0.5,
0.5,
0.41202089190483093
],
[
0.5,
0.5,
0.5879791378974915
],
[
0.5,
0,
0.8379791378974915
]
] |
{
"a": 4.411190032958984,
"b": 4.411190032958984,
"c": 27.367483139038086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ZrIn2
|
hard_negative
| false
| null | 0
| 0
| -0.398326
| true
|
[
"metallic"
] | null |
mp-21055
|
[
"Ge",
"Ce"
] |
[
58,
58,
58,
58,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.3303219974040985
],
[
0.5,
0.5,
0.4196780025959015
],
[
0,
0.5,
0.1696780025959015
],
[
0,
0,
0.08032199740409851
],
[
0.5,
0,
0.8303220272064209
],
[
0,
0,
0.9196779727935791
],
[
0.5,
0,
0.6696779727935791
],
[
0.5,
0.5,
0.5803220272064209
]
] |
{
"a": 4.150847911834717,
"b": 4.150847911834717,
"c": 15.852766036987305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
CeGe2
|
hard_negative
| false
| null | 0
| 0.037516
| -0.573138
| true
|
[
"metallic"
] | null |
mp-21105
|
[
"Si",
"Pu"
] |
[
94,
94,
94,
94,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.33286014199256897
],
[
0,
0,
0.08286012709140778
],
[
0,
0.5,
0.16713987290859222
],
[
0.5,
0.5,
0.41713985800743103
],
[
0.5,
0,
0.8328601121902466
],
[
0.5,
0.5,
0.5828601121902466
],
[
0.5,
0,
0.6671398878097534
],
[
0,
0,
0.9171398878097534
]
] |
{
"a": 4.0286359786987305,
"b": 4.0286359786987305,
"c": 13.915102005004883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
PuSi2
|
hard_negative
| false
| null | 0
| 0.007075
| -0.575235
| true
|
[
"metallic"
] | null |
mp-21192
|
[
"Si",
"Gd"
] |
[
64,
64,
64,
64,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.3329924941062927
],
[
0,
0,
0.08299247920513153
],
[
0,
0.5,
0.16700752079486847
],
[
0,
0,
0.9170075058937073
],
[
0.5,
0,
0.8329924941062927
],
[
0.5,
0.5,
0.5829924941062927
],
[
0.5,
0,
0.6670075058937073
],
[
0.5,
0.5,
0.4170075058937073
]
] |
{
"a": 4.048348903656006,
"b": 4.048348903656006,
"c": 14.228511810302734,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
GdSi2
|
hard_negative
| false
| null | 0
| 0
| -0.544629
| true
|
[
"metallic"
] | null |
mp-2129
|
[
"Ge",
"Nd"
] |
[
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.8297157883644104
],
[
0.5,
0.5,
0.5797157883644104
],
[
0.5,
0,
0.6702842116355896
],
[
0.5,
0.5,
0.4202842116355896
],
[
0,
0.5,
0.3297157883644104
],
[
0,
0,
0.0797158032655716
],
[
0,
0.5,
0.1702841967344284
],
[
0,
0,
0.9202842116355896
]
] |
{
"a": 4.130654335021973,
"b": 4.130654335021973,
"c": 16.146549224853516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
NdGe2
|
hard_negative
| false
| null | 0
| 0.061139
| -0.669946
| true
|
[
"metallic"
] | null |
mp-21298
|
[
"Si",
"Np"
] |
[
93,
93,
93,
93,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.33216142654418945
],
[
0,
0,
0.08216142654418945
],
[
0,
0.5,
0.16783857345581055
],
[
0,
0,
0.9178385734558105
],
[
0.5,
0,
0.8321614265441895
],
[
0.5,
0.5,
0.5821614265441895
],
[
0.5,
0,
0.6678385734558105
],
[
0.5,
0.5,
0.41783857345581055
]
] |
{
"a": 3.955456495285034,
"b": 3.955456495285034,
"c": 14.257783889770508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
NpSi2
|
hard_negative
| false
| null | 0
| 0
| -0.483951
| true
|
[
"metallic"
] | null |
mp-22216
|
[
"S",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 80
| 2
|
[
[
0.5,
0,
0.9204990863800049
],
[
0,
0,
0.17049908638000488
],
[
0.5,
0.5,
0.3295009136199951
],
[
0,
0.5,
0.07950091361999512
],
[
0.7314862608909607,
0.5,
0.2071034163236618
],
[
0,
0.23148629069328308,
0.2928965985774994
],
[
0,
0.7685137391090393,
0.2928965985774994
],
[
0.7314862608909607,
0,
0.04289659112691879
],
[
0.2685137093067169,
0,
0.04289659112691879
],
[
0,
0.7314862608909607,
0.957103431224823
],
[
0,
0.2685137093067169,
0.957103431224823
],
[
0.2685137093067169,
0.5,
0.2071034163236618
],
[
0.25,
0,
0.375
],
[
0.5,
0.25,
0.125
],
[
0.5,
0.75,
0.125
],
[
0.75,
0,
0.375
],
[
0,
0.5,
0.4204990863800049
],
[
0.5,
0.5,
0.6704990863800049
],
[
0,
0,
0.8295009136199951
],
[
0.5,
0,
0.5795009136199951
],
[
0.23148629069328308,
0,
0.707103431224823
],
[
0.5,
0.7314862608909607,
0.792896568775177
],
[
0.5,
0.2685137093067169,
0.792896568775177
],
[
0.23148629069328308,
0.5,
0.542896568775177
],
[
0.7685137391090393,
0.5,
0.542896568775177
],
[
0.5,
0.23148629069328308,
0.4571034014225006
],
[
0.5,
0.7685137391090393,
0.4571034014225006
],
[
0.7685137391090393,
0,
0.707103431224823
],
[
0.75,
0.5,
0.875
],
[
0,
0.75,
0.625
],
[
0,
0.25,
0.625
],
[
0.25,
0.5,
0.875
],
[
0.7718947529792786,
0.5,
0.2880324423313141
],
[
0,
0.27189475297927856,
0.2119675725698471
],
[
0,
0.7281052470207214,
0.2119675725698471
],
[
0.7718947529792786,
0,
0.9619675874710083
],
[
0.22810524702072144,
0,
0.9619675874710083
],
[
0,
0.7718947529792786,
0.03803243115544319
],
[
0,
0.22810524702072144,
0.03803243115544319
],
[
0.22810524702072144,
0.5,
0.2880324423313141
],
[
0.761389970779419,
0.5,
0.9529898762702942
],
[
0.5,
0.761389970779419,
0.0470101498067379
],
[
0.5,
0.23861002922058105,
0.0470101498067379
],
[
0.761389970779419,
0,
0.2970101535320282
],
[
0.23861002922058105,
0,
0.2970101535320282
],
[
0.5,
0.26138997077941895,
0.2029898464679718
],
[
0.5,
0.738610029220581,
0.2029898464679718
],
[
0.23861002922058105,
0.5,
0.9529898762702942
],
[
0.2567548453807831,
0.5,
0.12567834556102753
],
[
0,
0.2567548453807831,
0.8756783604621887
],
[
0,
0.7432451248168945,
0.8756783604621887
],
[
0.2567548453807831,
0,
0.12432164698839188
],
[
0.7432451248168945,
0,
0.12432164698839188
],
[
0,
0.7567548751831055,
0.3743216395378113
],
[
0,
0.24324513971805573,
0.3743216395378113
],
[
0.7432451248168945,
0.5,
0.12567834556102753
],
[
0.27189475297927856,
0,
0.7880324125289917
],
[
0.5,
0.7718947529792786,
0.7119675874710083
],
[
0.5,
0.22810524702072144,
0.7119675874710083
],
[
0.27189475297927856,
0.5,
0.4619675576686859
],
[
0.7281052470207214,
0.5,
0.4619675576686859
],
[
0.5,
0.27189475297927856,
0.5380324125289917
],
[
0.5,
0.7281052470207214,
0.5380324125289917
],
[
0.7281052470207214,
0,
0.7880324125289917
],
[
0.26138997077941895,
0,
0.4529898464679718
],
[
0,
0.26138997077941895,
0.5470101237297058
],
[
0,
0.738610029220581,
0.5470101237297058
],
[
0.26138997077941895,
0.5,
0.7970101237297058
],
[
0.738610029220581,
0.5,
0.7970101237297058
],
[
0,
0.761389970779419,
0.7029898762702942
],
[
0,
0.23861002922058105,
0.7029898762702942
],
[
0.738610029220581,
0,
0.4529898464679718
],
[
0.7567548751831055,
0,
0.6256783604621887
],
[
0.5,
0.7567548751831055,
0.3756783604621887
],
[
0.5,
0.24324513971805573,
0.3756783604621887
],
[
0.7567548751831055,
0.5,
0.6243216395378113
],
[
0.24324513971805573,
0.5,
0.6243216395378113
],
[
0.5,
0.2567548453807831,
0.8743216395378113
],
[
0.5,
0.7432451248168945,
0.8743216395378113
],
[
0.24324513971805573,
0,
0.6256783604621887
]
] |
{
"a": 7.679996967315674,
"b": 7.679996967315674,
"c": 32.61953353881836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
In2S3
|
general_inorganic
| false
| null | 0.8856
| 0
| -0.743552
| false
|
[
"sulfide"
] | null |
mp-23160
|
[
"Br",
"Th"
] |
[
90,
90,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.813559889793396,
0.5,
0.4260501563549042
],
[
0.5,
0.686440110206604,
0.17605015635490417
],
[
0,
0.3135598599910736,
0.07394985109567642
],
[
0.686440110206604,
0.5,
0.8239498734474182
],
[
0.3135598599910736,
0.5,
0.8239498734474182
],
[
0,
0.686440110206604,
0.07394985109567642
],
[
0.1864401251077652,
0.5,
0.4260501563549042
],
[
0.5,
0.3135598599910736,
0.17605015635490417
],
[
0.3135598599910736,
0,
0.9260501265525818
],
[
0,
0.1864401251077652,
0.6760501265525818
],
[
0.5,
0.813559889793396,
0.5739498734474182
],
[
0.1864401251077652,
0,
0.3239498436450958
],
[
0.813559889793396,
0,
0.3239498436450958
],
[
0.5,
0.1864401251077652,
0.5739498734474182
],
[
0.686440110206604,
0,
0.9260501265525818
],
[
0,
0.813559889793396,
0.6760501265525818
]
] |
{
"a": 8.989801406860352,
"b": 8.989801406860352,
"c": 8.114623069763184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ThBr4
|
general_inorganic
| false
| null | 2.6793
| 0.009874
| -2.161331
| false
|
[
"halide"
] | null |
mp-23161
|
[
"Cl",
"Np"
] |
[
93,
93,
93,
93,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0.31129300594329834,
0.18540500104427338
],
[
0.6887069940567017,
0,
0.9354050159454346
],
[
0.31129300594329834,
0.5,
0.8145949840545654
],
[
0,
0.6887069940567017,
0.06459499895572662
],
[
0.5,
0.8112930059432983,
0.5645949840545654
],
[
0.6887069940567017,
0.5,
0.8145949840545654
],
[
0.5,
0.6887069940567017,
0.18540500104427338
],
[
0.8112930059432983,
0.5,
0.4354049861431122
],
[
0,
0.8112930059432983,
0.6854050159454346
],
[
0.18870699405670166,
0.5,
0.4354049861431122
],
[
0.8112930059432983,
0,
0.3145950138568878
],
[
0.5,
0.18870699405670166,
0.5645949840545654
],
[
0,
0.31129300594329834,
0.06459499895572662
],
[
0.18870699405670166,
0,
0.3145950138568878
],
[
0,
0.18870699405670166,
0.6854050159454346
],
[
0.31129300594329834,
0,
0.9354050159454346
]
] |
{
"a": 8.317195892333984,
"b": 8.317195892333984,
"c": 7.767426013946533,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
NpCl4
|
hard_negative
| false
| null | 0
| 0.008484
| -2.046392
| true
|
[
"halide",
"metallic"
] | null |
mp-23215
|
[
"Cl",
"Th"
] |
[
90,
90,
90,
90,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.31301581859588623,
0,
0.9266811013221741
],
[
0,
0.18698418140411377,
0.6766811013221741
],
[
0.5,
0.8130158185958862,
0.5733188986778259
],
[
0.18698418140411377,
0,
0.3233189284801483
],
[
0.8130158185958862,
0,
0.3233189284801483
],
[
0.5,
0.18698418140411377,
0.5733188986778259
],
[
0.6869841814041138,
0,
0.9266811013221741
],
[
0,
0.8130158185958862,
0.6766811013221741
],
[
0.8130158185958862,
0.5,
0.4266810715198517
],
[
0.5,
0.6869841814041138,
0.17668108642101288
],
[
0,
0.31301581859588623,
0.07331891357898712
],
[
0.6869841814041138,
0.5,
0.8233188986778259
],
[
0.31301581859588623,
0.5,
0.8233188986778259
],
[
0,
0.6869841814041138,
0.07331891357898712
],
[
0.18698418140411377,
0.5,
0.4266810715198517
],
[
0.5,
0.31301581859588623,
0.17668108642101288
]
] |
{
"a": 8.533637046813965,
"b": 8.533637046813965,
"c": 7.603226661682129,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ThCl4
|
general_inorganic
| false
| null | 3.6672
| 0.010387
| -2.409598
| false
|
[
"halide"
] | null |
mp-23235
|
[
"Cl",
"U"
] |
[
92,
92,
92,
92,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.30974259972572327,
0,
0.9284680485725403
],
[
0,
0.19025741517543793,
0.6784680485725403
],
[
0.5,
0.8097425699234009,
0.5715319514274597
],
[
0.19025741517543793,
0,
0.3215319812297821
],
[
0.8097425699234009,
0,
0.3215319812297821
],
[
0.5,
0.19025741517543793,
0.5715319514274597
],
[
0.6902574300765991,
0,
0.9284680485725403
],
[
0,
0.8097425699234009,
0.6784680485725403
],
[
0.8097425699234009,
0.5,
0.4284680187702179
],
[
0.5,
0.6902574300765991,
0.1784680187702179
],
[
0,
0.30974259972572327,
0.0715319812297821
],
[
0.6902574300765991,
0.5,
0.8215319514274597
],
[
0.30974259972572327,
0.5,
0.8215319514274597
],
[
0,
0.6902574300765991,
0.0715319812297821
],
[
0.19025741517543793,
0.5,
0.4284680187702179
],
[
0.5,
0.30974259972572327,
0.1784680187702179
]
] |
{
"a": 8.343299865722656,
"b": 8.343299865722656,
"c": 7.636509895324707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
UCl4
|
hard_negative
| false
| null | 0
| 0
| -2.07463
| true
|
[
"halide",
"metallic"
] | null |
mp-2398
|
[
"Sc",
"Sn"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 24
| 2
|
[
[
0.5,
0,
0.07619769871234894
],
[
0,
0,
0.32619771361351013
],
[
0.5,
0.5,
0.17380230128765106
],
[
0,
0.5,
0.9238023161888123
],
[
0,
0.5,
0.5761976838111877
],
[
0.5,
0.5,
0.8261976838111877
],
[
0,
0,
0.6738023161888123
],
[
0.5,
0,
0.42380228638648987
],
[
0.5,
0,
0.9077122211456299
],
[
0,
0,
0.15771225094795227
],
[
0.5,
0.5,
0.34228774905204773
],
[
0,
0.5,
0.09228775650262833
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.40771225094795227
],
[
0.5,
0.5,
0.6577122211456299
],
[
0,
0,
0.8422877788543701
],
[
0.5,
0,
0.5922877788543701
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.252830505371094,
"b": 4.252830505371094,
"c": 31.228116989135742,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ScSn2
|
hard_negative
| false
| null | 0
| 0
| -0.473809
| true
|
[
"metallic"
] | null |
mp-25332
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.04230000078678131
],
[
0,
0,
0.2076999992132187
],
[
0.5,
0.5,
0.2922999858856201
],
[
0,
0.5,
0.4577000141143799
],
[
0.5,
0,
0.5422999858856201
],
[
0.5,
0.5,
0.7077000141143799
],
[
0,
0,
0.7922999858856201
],
[
0.5,
0,
0.9577000141143799
]
] |
{
"a": 3.860879898071289,
"b": 3.860879898071289,
"c": 9.260851860046387,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
FeO2
|
hard_negative
| false
| null | 0
| 0.167153
| -1.255423
| true
|
[
"oxide",
"metallic"
] | null |
mp-2611
|
[
"Ge",
"Ba"
] |
[
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.33289292454719543
],
[
0.5,
0.5,
0.08289291709661484
],
[
0.5,
0,
0.16710709035396576
],
[
0.5,
0.5,
0.917107105255127
],
[
0,
0.5,
0.832892894744873
],
[
0,
0,
0.582892894744873
],
[
0,
0.5,
0.667107105255127
],
[
0,
0,
0.41710707545280457
]
] |
{
"a": 4.806955814361572,
"b": 4.806955814361572,
"c": 14.753191947937012,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
BaGe2
|
hard_negative
| false
| null | 0
| 0.049685
| -0.480572
| true
|
[
"metallic"
] | null |
mp-27191
|
[
"S",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 88
| 2
|
[
[
0,
0.1483995020389557,
0.42627251148223877
],
[
0.3516004979610443,
0,
0.17627249658107758
],
[
0.6483994722366333,
0,
0.17627249658107758
],
[
0.5,
0.8516005277633667,
0.32372748851776123
],
[
0.5,
0.1483995020389557,
0.32372748851776123
],
[
0.6483994722366333,
0.5,
0.07372750341892242
],
[
0.3516004979610443,
0.5,
0.07372750341892242
],
[
0,
0.8516005277633667,
0.42627251148223877
],
[
0.5,
0.32788148522377014,
0.19356650114059448
],
[
0.6721184849739075,
0,
0.4435665011405945
],
[
0.32788148522377014,
0,
0.4435665011405945
],
[
0.5,
0.17211849987506866,
0.05643349885940552
],
[
0.5,
0.8278815150260925,
0.05643349885940552
],
[
0.8278815150260925,
0,
0.3064334988594055
],
[
0.17211849987506866,
0,
0.3064334988594055
],
[
0.5,
0.6721184849739075,
0.19356650114059448
],
[
0,
0.7202774882316589,
0.2676505148410797
],
[
0.7797225117683411,
0,
0.017650499939918518
],
[
0.22027750313282013,
0,
0.017650499939918518
],
[
0.5,
0.27972251176834106,
0.4823494851589203
],
[
0.5,
0.7202774882316589,
0.4823494851589203
],
[
0.22027750313282013,
0.5,
0.23234950006008148
],
[
0.7797225117683411,
0.5,
0.23234950006008148
],
[
0,
0.27972251176834106,
0.2676505148410797
],
[
0,
0,
0.1349945068359375
],
[
0,
0.5,
0.3849945068359375
],
[
0,
0.5,
0.1150055006146431
],
[
0.5,
0.5,
0.3650054931640625
],
[
0.179127499461174,
0.25,
0.125
],
[
0.75,
0.6791275143623352,
0.375
],
[
0.25,
0.3208724856376648,
0.375
],
[
0.8208724856376648,
0.75,
0.125
],
[
0.8208724856376648,
0.25,
0.125
],
[
0.75,
0.3208724856376648,
0.375
],
[
0.25,
0.6791275143623352,
0.375
],
[
0.179127499461174,
0.75,
0.125
],
[
0.5,
0.6483994722366333,
0.9262725114822388
],
[
0.8516005277633667,
0.5,
0.6762725114822388
],
[
0.1483995020389557,
0.5,
0.6762725114822388
],
[
0,
0.3516004979610443,
0.8237274885177612
],
[
0,
0.6483994722366333,
0.8237274885177612
],
[
0.1483995020389557,
0,
0.5737274885177612
],
[
0.8516005277633667,
0,
0.5737274885177612
],
[
0.5,
0.3516004979610443,
0.9262725114822388
],
[
0,
0.8278815150260925,
0.6935665011405945
],
[
0.17211849987506866,
0.5,
0.9435665011405945
],
[
0.8278815150260925,
0.5,
0.9435665011405945
],
[
0,
0.6721184849739075,
0.5564334988594055
],
[
0,
0.32788148522377014,
0.5564334988594055
],
[
0.32788148522377014,
0.5,
0.8064334988594055
],
[
0.6721184849739075,
0.5,
0.8064334988594055
],
[
0,
0.17211849987506866,
0.6935665011405945
],
[
0.5,
0.22027750313282013,
0.7676504850387573
],
[
0.27972251176834106,
0.5,
0.5176504850387573
],
[
0.7202774882316589,
0.5,
0.5176504850387573
],
[
0,
0.7797225117683411,
0.9823495149612427
],
[
0,
0.22027750313282013,
0.9823495149612427
],
[
0.7202774882316589,
0,
0.7323495149612427
],
[
0.27972251176834106,
0,
0.7323495149612427
],
[
0.5,
0.7797225117683411,
0.7676504850387573
],
[
0.5,
0.5,
0.6349945068359375
],
[
0.5,
0,
0.8849945068359375
],
[
0.5,
0,
0.6150054931640625
],
[
0,
0,
0.8650054931640625
],
[
0.6791275143623352,
0.75,
0.625
],
[
0.25,
0.179127499461174,
0.875
],
[
0.75,
0.8208724856376648,
0.875
],
[
0.3208724856376648,
0.25,
0.625
],
[
0.3208724856376648,
0.75,
0.625
],
[
0.25,
0.8208724856376648,
0.875
],
[
0.75,
0.179127499461174,
0.875
],
[
0.6791275143623352,
0.25,
0.625
],
[
0.2721169888973236,
0.772117018699646,
0.25
],
[
0.727882981300354,
0.2721169888973236,
0
],
[
0.2721169888973236,
0.727882981300354,
0
],
[
0.727882981300354,
0.2278829962015152,
0.25
],
[
0.727882981300354,
0.727882981300354,
0
],
[
0.2721169888973236,
0.2278829962015152,
0.25
],
[
0.727882981300354,
0.772117018699646,
0.25
],
[
0.772117018699646,
0.772117018699646,
0.5
],
[
0.772117018699646,
0.2721169888973236,
0.75
],
[
0.2278829962015152,
0.772117018699646,
0.5
],
[
0.772117018699646,
0.2278829962015152,
0.5
],
[
0.2278829962015152,
0.727882981300354,
0.75
],
[
0.2278829962015152,
0.2278829962015152,
0.5
],
[
0.772117018699646,
0.727882981300354,
0.75
],
[
0.2278829962015152,
0.2721169888973236,
0.75
],
[
0.2721169888973236,
0.2721169888973236,
0
]
] |
{
"a": 9.792163848876953,
"b": 9.792163848876953,
"c": 19.391475677490234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Zr9S2
|
hard_negative
| false
| null | 0
| 0
| -0.700928
| true
|
[
"sulfide",
"metallic"
] | null |
mp-27474
|
[
"Br",
"Pa"
] |
[
91,
91,
91,
91,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.3118813633918762,
0.07308244705200195
],
[
0.18811865150928497,
0,
0.32308244705200195
],
[
0.8118813633918762,
0,
0.32308244705200195
],
[
0.5,
0.18811865150928497,
0.573082447052002
],
[
0.6881186366081238,
0,
0.926917552947998
],
[
0,
0.8118813633918762,
0.676917552947998
],
[
0.5,
0.6881186366081238,
0.17691755294799805
],
[
0.3118813633918762,
0,
0.926917552947998
],
[
0.5,
0.8118813633918762,
0.573082447052002
],
[
0.6881186366081238,
0.5,
0.823082447052002
],
[
0.3118813633918762,
0.5,
0.823082447052002
],
[
0,
0.6881186366081238,
0.07308244705200195
],
[
0.18811865150928497,
0.5,
0.42691755294799805
],
[
0.5,
0.3118813633918762,
0.17691755294799805
],
[
0,
0.18811865150928497,
0.676917552947998
],
[
0.8118813633918762,
0.5,
0.42691755294799805
]
] |
{
"a": 8.881763458251953,
"b": 8.881763458251953,
"c": 8.121817588806152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
PaBr4
|
general_inorganic
| false
| null | 0.1822
| 0
| -1.857754
| false
|
[
"halide"
] | null |
mp-27760
|
[
"Si",
"Pr"
] |
[
59,
59,
59,
59,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.3360181152820587
],
[
0.5,
0.5,
0.08601813018321991
],
[
0.5,
0,
0.1639818698167801
],
[
0.5,
0.5,
0.9139818549156189
],
[
0,
0.5,
0.8360181450843811
],
[
0,
0,
0.5860181450843811
],
[
0,
0.5,
0.6639818549156189
],
[
0,
0,
0.4139818847179413
]
] |
{
"a": 4.332997798919678,
"b": 4.332997798919678,
"c": 13.536736488342285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
PrSi2
|
hard_negative
| false
| null | 0
| 0
| -0.550638
| true
|
[
"metallic"
] | null |
mp-27953
|
[
"N",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
7,
7
] | 12
| 2
|
[
[
0,
0.5,
0.48696422576904297
],
[
0,
0,
0.23696424067020416
],
[
0.5,
0,
0.513035774230957
],
[
0.5,
0.5,
0.26303577423095703
],
[
0.5,
0,
0.986964225769043
],
[
0.5,
0.5,
0.736964225769043
],
[
0,
0.5,
0.013035760261118412
],
[
0,
0,
0.763035774230957
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.255568504333496,
"b": 4.255568504333496,
"c": 7.950181007385254,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Mo2N
|
hard_negative
| false
| null | 0
| 0.004064
| -0.360083
| true
|
[
"metallic"
] | null |
mp-27954
|
[
"N",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32
| 2
|
[
[
0,
0.25,
0.875
],
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0.5,
0.75,
0.375
],
[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0,
0.29395899176597595,
0.5662549734115601
],
[
0.7939590215682983,
0,
0.8162549734115601
],
[
0.20604099333286285,
0,
0.8162549734115601
],
[
0,
0.7060409784317017,
0.5662549734115601
],
[
0,
0.75,
0.375
],
[
0.25,
0,
0.625
],
[
0.75,
0,
0.625
],
[
0,
0.25,
0.375
],
[
0,
0.7939590215682983,
0.18374499678611755
],
[
0.29395899176597595,
0,
0.43374499678611755
],
[
0.7060409784317017,
0,
0.43374499678611755
],
[
0,
0.20604099333286285,
0.18374499678611755
],
[
0.5,
0.7939590215682983,
0.06625500321388245
],
[
0.29395899176597595,
0.5,
0.31625500321388245
],
[
0.7060409784317017,
0.5,
0.31625500321388245
],
[
0.5,
0.20604099333286285,
0.06625500321388245
],
[
0.5,
0.25,
0.875
],
[
0.75,
0.5,
0.125
],
[
0.25,
0.5,
0.125
],
[
0.5,
0.75,
0.875
],
[
0.5,
0.29395899176597595,
0.6837450265884399
],
[
0.7939590215682983,
0.5,
0.9337450265884399
],
[
0.20604099333286285,
0.5,
0.9337450265884399
],
[
0.5,
0.7060409784317017,
0.6837450265884399
]
] |
{
"a": 9.318041801452637,
"b": 9.318041801452637,
"c": 5.8000898361206055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
CuN3
|
general_inorganic
| false
| null | 1.6279
| 0.293795
| 0.293795
| false
| null | null |
mp-2831205
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.75,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0.25,
0,
0.125
],
[
0,
0.25,
0.875
],
[
0.25,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.75,
0.375
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.006232261657715,
"b": 7.006232261657715,
"c": 3.805692195892334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Cu2S
|
hard_negative
| false
| null | 0
| 0.095502
| -0.116573
| true
|
[
"sulfide",
"metallic"
] | null |
mp-2844
|
[
"Si",
"Th"
] |
[
90,
90,
90,
90,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.6664857268333435
],
[
0.5,
0.5,
0.4164857268333435
],
[
0.5,
0.5,
0.5835142731666565
],
[
0.5,
0,
0.8335142731666565
],
[
0,
0.5,
0.1664857119321823
],
[
0,
0,
0.9164857268333435
],
[
0,
0,
0.08351428806781769
],
[
0,
0.5,
0.3335142731666565
]
] |
{
"a": 4.138129234313965,
"b": 4.138129234313965,
"c": 14.375309944152832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ThSi2
|
hard_negative
| false
| null | 0
| 0.018353
| -0.611516
| true
|
[
"metallic"
] | null |
mp-28893
|
[
"B",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 32
| 2
|
[
[
0.13252100348472595,
0,
0.7440580129623413
],
[
0.8674790263175964,
0,
0.7440580129623413
],
[
0,
0.36747899651527405,
0.4940580129623413
],
[
0,
0.6325209736824036,
0.4940580129623413
],
[
0.6325209736824036,
0,
0.5059419870376587
],
[
0,
0.8674790263175964,
0.2559419870376587
],
[
0,
0.13252100348472595,
0.2559419870376587
],
[
0.36747899651527405,
0,
0.5059419870376587
],
[
0.6325209736824036,
0.5,
0.24405799806118011
],
[
0.36747899651527405,
0.5,
0.24405799806118011
],
[
0.5,
0.8674790263175964,
0.9940580129623413
],
[
0.5,
0.13252100348472595,
0.9940580129623413
],
[
0.13252100348472595,
0.5,
0.005942000076174736
],
[
0.5,
0.36747899651527405,
0.7559419870376587
],
[
0.5,
0.6325209736824036,
0.7559419870376587
],
[
0.8674790263175964,
0.5,
0.005942000076174736
],
[
0.17798499763011932,
0,
0.24168699979782104
],
[
0.8220149874687195,
0,
0.24168699979782104
],
[
0,
0.3220149874687195,
0.991686999797821
],
[
0,
0.6779850125312805,
0.991686999797821
],
[
0.6779850125312805,
0,
0.008313000202178955
],
[
0,
0.8220149874687195,
0.758313000202179
],
[
0,
0.17798499763011932,
0.758313000202179
],
[
0.3220149874687195,
0,
0.008313000202178955
],
[
0.6779850125312805,
0.5,
0.741686999797821
],
[
0.3220149874687195,
0.5,
0.741686999797821
],
[
0.5,
0.8220149874687195,
0.49168699979782104
],
[
0.5,
0.17798499763011932,
0.49168699979782104
],
[
0.17798499763011932,
0.5,
0.508313000202179
],
[
0.5,
0.3220149874687195,
0.25831300020217896
],
[
0.5,
0.6779850125312805,
0.25831300020217896
],
[
0.8220149874687195,
0.5,
0.508313000202179
]
] |
{
"a": 10.221353530883789,
"b": 10.221353530883789,
"c": 4.251783847808838,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ReB
|
hard_negative
| false
| null | 0
| 0.350858
| -0.003503
| true
|
[
"metallic"
] | null |
mp-294
|
[
"O",
"U"
] |
[
92,
92,
92,
92,
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 64
| 2
|
[
[
0.25,
0,
0.375
],
[
0.5,
0.25,
0.125
],
[
0.5,
0.75,
0.125
],
[
0.75,
0,
0.375
],
[
0,
0.5,
0.06100500002503395
],
[
0.5,
0.5,
0.31100499629974365
],
[
0,
0,
0.18899500370025635
],
[
0,
0.5,
0.43899500370025635
],
[
0.75,
0.5,
0.875
],
[
0,
0.75,
0.625
],
[
0,
0.25,
0.625
],
[
0.25,
0.5,
0.875
],
[
0.5,
0,
0.5610049962997437
],
[
0,
0,
0.8110049962997437
],
[
0.5,
0.5,
0.6889950037002563
],
[
0.5,
0,
0.9389950037002563
],
[
0.25984498858451843,
0.5,
0.4413740038871765
],
[
0,
0.7598450183868408,
0.058625999838113785
],
[
0,
0.24015499651432037,
0.058625999838113785
],
[
0.7598450183868408,
0.5,
0.3086259961128235
],
[
0.24015499651432037,
0.5,
0.3086259961128235
],
[
0,
0.25984498858451843,
0.1913740038871765
],
[
0,
0.7401549816131592,
0.1913740038871765
],
[
0.7401549816131592,
0.5,
0.4413740038871765
],
[
0.8006629943847656,
0,
0.28234899044036865
],
[
0.5,
0.8006629943847656,
0.03234900161623955
],
[
0.5,
0.19933700561523438,
0.03234900161623955
],
[
0.3006629943847656,
0,
0.46765100955963135
],
[
0.6993370056152344,
0,
0.46765100955963135
],
[
0.5,
0.3006629943847656,
0.21765099465847015
],
[
0.5,
0.6993370056152344,
0.21765099465847015
],
[
0.19933700561523438,
0,
0.28234899044036865
],
[
0.6926969885826111,
0,
0.14078299701213837
],
[
0,
0.19269700348377228,
0.39078301191329956
],
[
0,
0.8073030114173889,
0.39078301191329956
],
[
0.6926969885826111,
0.5,
0.10921700298786163
],
[
0.3073030114173889,
0.5,
0.10921700298786163
],
[
0.5,
0.19269700348377228,
0.35921698808670044
],
[
0.5,
0.8073030114173889,
0.35921698808670044
],
[
0.3073030114173889,
0,
0.14078299701213837
],
[
0.7598450183868408,
0,
0.9413740038871765
],
[
0.5,
0.25984498858451843,
0.5586259961128235
],
[
0.5,
0.7401549816131592,
0.5586259961128235
],
[
0.25984498858451843,
0,
0.8086259961128235
],
[
0.7401549816131592,
0,
0.8086259961128235
],
[
0.5,
0.7598450183868408,
0.6913740038871765
],
[
0.5,
0.24015499651432037,
0.6913740038871765
],
[
0.24015499651432037,
0,
0.9413740038871765
],
[
0.3006629943847656,
0.5,
0.7823489904403687
],
[
0,
0.3006629943847656,
0.5323489904403687
],
[
0,
0.6993370056152344,
0.5323489904403687
],
[
0.8006629943847656,
0.5,
0.9676510095596313
],
[
0.19933700561523438,
0.5,
0.9676510095596313
],
[
0,
0.8006629943847656,
0.7176510095596313
],
[
0,
0.19933700561523438,
0.7176510095596313
],
[
0.6993370056152344,
0.5,
0.7823489904403687
],
[
0.19269700348377228,
0.5,
0.6407830119132996
],
[
0.5,
0.6926969885826111,
0.8907830119132996
],
[
0.5,
0.3073030114173889,
0.8907830119132996
],
[
0.19269700348377228,
0,
0.6092169880867004
],
[
0.8073030114173889,
0,
0.6092169880867004
],
[
0,
0.6926969885826111,
0.8592169880867004
],
[
0,
0.3073030114173889,
0.8592169880867004
],
[
0.8073030114173889,
0.5,
0.6407830119132996
]
] |
{
"a": 6.978658199310303,
"b": 6.978658199310303,
"c": 20.206167221069336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
UO3
|
general_inorganic
| false
| null | 1.8855
| 0.082194
| -3.529985
| false
|
[
"oxide"
] | null |
mp-29537
|
[
"O",
"Cl"
] |
[
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.5,
0.6869035363197327,
0.3197992444038391
],
[
0.31309646368026733,
0,
0.5697992444038391
],
[
0.6869035363197327,
0,
0.5697992444038391
],
[
0.5,
0.18690355122089386,
0.9302007555961609
],
[
0,
0.31309646368026733,
0.4302007555961609
],
[
0,
0.8130964636802673,
0.8197992444038391
],
[
0.8130964636802673,
0,
0.1802007555961609
],
[
0.18690355122089386,
0,
0.1802007555961609
],
[
0,
0.18690355122089386,
0.8197992444038391
],
[
0.8130964636802673,
0.5,
0.06979924440383911
],
[
0.18690355122089386,
0.5,
0.06979924440383911
],
[
0,
0.6869035363197327,
0.4302007555961609
],
[
0.5,
0.8130964636802673,
0.9302007555961609
],
[
0.5,
0.31309646368026733,
0.3197992444038391
],
[
0.31309646368026733,
0.5,
0.6802007555961609
],
[
0.6869035363197327,
0.5,
0.6802007555961609
],
[
0.5,
0.5,
0.21625171601772308
],
[
0.5,
0,
0.4662517309188843
],
[
0,
0.5,
0.5337482690811157
],
[
0,
0,
0.2837482690811157
],
[
0,
0,
0.7162517309188843
],
[
0,
0.5,
0.9662517309188843
],
[
0.5,
0,
0.03374828025698662
],
[
0.5,
0.5,
0.7837482690811157
]
] |
{
"a": 7.641272068023682,
"b": 7.641272068023682,
"c": 9.132468223571777,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Cl2O
|
general_inorganic
| false
| null | 1.0529
| 0.179914
| 0.003479
| false
|
[
"oxide",
"halide"
] | null |
mp-30065
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 116
| 2
|
[
[
0,
0.9049010276794434,
0.3658210039138794
],
[
0,
0.09509900212287903,
0.3658210039138794
],
[
0.40490099787712097,
0,
0.6158210039138794
],
[
0.5950989723205566,
0,
0.6158210039138794
],
[
0,
0.40490099787712097,
0.3841789960861206
],
[
0.9049010276794434,
0,
0.6341789960861206
],
[
0.09509900212287903,
0,
0.6341789960861206
],
[
0,
0.5950989723205566,
0.3841789960861206
],
[
0.8511430025100708,
0.25,
0.375
],
[
0.75,
0.1488569974899292,
0.625
],
[
0.25,
0.8511430025100708,
0.625
],
[
0.1488569974899292,
0.75,
0.375
],
[
0.1488569974899292,
0.25,
0.375
],
[
0.75,
0.8511430025100708,
0.625
],
[
0.25,
0.1488569974899292,
0.625
],
[
0.8511430025100708,
0.75,
0.375
],
[
0.8587409853935242,
0.75,
0.875
],
[
0.25,
0.14125899970531464,
0.125
],
[
0.75,
0.8587409853935242,
0.125
],
[
0.14125899970531464,
0.25,
0.875
],
[
0.14125899970531464,
0.75,
0.875
],
[
0.25,
0.8587409853935242,
0.125
],
[
0.75,
0.14125899970531464,
0.125
],
[
0.8587409853935242,
0.25,
0.875
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.40490099787712097,
0.8658210039138794
],
[
0.5,
0.5950989723205566,
0.8658210039138794
],
[
0.9049010276794434,
0.5,
0.1158209964632988
],
[
0.09509900212287903,
0.5,
0.1158209964632988
],
[
0.5,
0.9049010276794434,
0.8841789960861206
],
[
0.40490099787712097,
0.5,
0.1341789960861206
],
[
0.5950989723205566,
0.5,
0.1341789960861206
],
[
0.5,
0.09509900212287903,
0.8841789960861206
],
[
0.3511430025100708,
0.75,
0.875
],
[
0.25,
0.6488569974899292,
0.125
],
[
0.75,
0.3511430025100708,
0.125
],
[
0.6488569974899292,
0.25,
0.875
],
[
0.6488569974899292,
0.75,
0.875
],
[
0.25,
0.3511430025100708,
0.125
],
[
0.75,
0.6488569974899292,
0.125
],
[
0.3511430025100708,
0.25,
0.875
],
[
0.35874098539352417,
0.25,
0.375
],
[
0.75,
0.6412590146064758,
0.625
],
[
0.25,
0.35874098539352417,
0.625
],
[
0.6412590146064758,
0.75,
0.375
],
[
0.6412590146064758,
0.25,
0.375
],
[
0.75,
0.35874098539352417,
0.625
],
[
0.25,
0.6412590146064758,
0.625
],
[
0.35874098539352417,
0.75,
0.375
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.15717649459838867,
0.7464345097541809,
0.6192945241928101
],
[
0.8428235054016113,
0.2535654902458191,
0.6192945241928101
],
[
0.24643449485301971,
0.8428235054016113,
0.8692945241928101
],
[
0.7535654902458191,
0.15717649459838867,
0.8692945241928101
],
[
0.8428235054016113,
0.24643449485301971,
0.13070550560951233
],
[
0.7464345097541809,
0.15717649459838867,
0.38070550560951233
],
[
0.2535654902458191,
0.8428235054016113,
0.38070550560951233
],
[
0.15717649459838867,
0.7535654902458191,
0.13070550560951233
],
[
0.8428235054016113,
0.7535654902458191,
0.13070550560951233
],
[
0.15717649459838867,
0.24643449485301971,
0.13070550560951233
],
[
0.2535654902458191,
0.15717649459838867,
0.38070550560951233
],
[
0.7464345097541809,
0.8428235054016113,
0.38070550560951233
],
[
0.15717649459838867,
0.2535654902458191,
0.6192945241928101
],
[
0.7535654902458191,
0.8428235054016113,
0.8692945241928101
],
[
0.24643449485301971,
0.15717649459838867,
0.8692945241928101
],
[
0.8428235054016113,
0.7464345097541809,
0.6192945241928101
],
[
0,
0.9067100286483765,
0.6122810244560242
],
[
0,
0.09329000115394592,
0.6122810244560242
],
[
0.4067099988460541,
0,
0.8622810244560242
],
[
0.5932899713516235,
0,
0.8622810244560242
],
[
0,
0.4067099988460541,
0.13771900534629822
],
[
0.9067100286483765,
0,
0.3877190053462982
],
[
0.09329000115394592,
0,
0.3877190053462982
],
[
0,
0.5932899713516235,
0.13771900534629822
],
[
0,
0.9028880000114441,
0.12088499963283539
],
[
0,
0.09711199998855591,
0.12088499963283539
],
[
0,
0.5971119999885559,
0.6291149854660034
],
[
0.09711199998855591,
0,
0.8791149854660034
],
[
0.9028880000114441,
0,
0.8791149854660034
],
[
0.4028880000114441,
0,
0.3708850145339966
],
[
0.5971119999885559,
0,
0.3708850145339966
],
[
0,
0.4028880000114441,
0.6291149854660034
],
[
0.6571764945983887,
0.24643449485301971,
0.11929450184106827
],
[
0.34282350540161133,
0.7535654902458191,
0.11929450184106827
],
[
0.7464345097541809,
0.34282350540161133,
0.36929449439048767
],
[
0.2535654902458191,
0.6571764945983887,
0.36929449439048767
],
[
0.34282350540161133,
0.7464345097541809,
0.6307054758071899
],
[
0.24643449485301971,
0.6571764945983887,
0.8807054758071899
],
[
0.7535654902458191,
0.34282350540161133,
0.8807054758071899
],
[
0.6571764945983887,
0.2535654902458191,
0.6307054758071899
],
[
0.34282350540161133,
0.2535654902458191,
0.6307054758071899
],
[
0.6571764945983887,
0.7464345097541809,
0.6307054758071899
],
[
0.7535654902458191,
0.6571764945983887,
0.8807054758071899
],
[
0.24643449485301971,
0.34282350540161133,
0.8807054758071899
],
[
0.6571764945983887,
0.7535654902458191,
0.11929450184106827
],
[
0.2535654902458191,
0.34282350540161133,
0.36929449439048767
],
[
0.7464345097541809,
0.6571764945983887,
0.36929449439048767
],
[
0.34282350540161133,
0.24643449485301971,
0.11929450184106827
],
[
0.5,
0.4067099988460541,
0.11228100210428238
],
[
0.5,
0.5932899713516235,
0.11228100210428238
],
[
0.9067100286483765,
0.5,
0.3622809946537018
],
[
0.09329000115394592,
0.5,
0.3622809946537018
],
[
0.5,
0.9067100286483765,
0.6377189755439758
],
[
0.4067099988460541,
0.5,
0.8877189755439758
],
[
0.5932899713516235,
0.5,
0.8877189755439758
],
[
0.5,
0.09329000115394592,
0.6377189755439758
],
[
0.5,
0.4028880000114441,
0.6208850145339966
],
[
0.5,
0.5971119999885559,
0.6208850145339966
],
[
0.5,
0.09711199998855591,
0.1291150003671646
],
[
0.5971119999885559,
0.5,
0.3791149854660034
],
[
0.4028880000114441,
0.5,
0.3791149854660034
],
[
0.9028880000114441,
0.5,
0.8708850145339966
],
[
0.09711199998855591,
0.5,
0.8708850145339966
],
[
0.5,
0.9028880000114441,
0.1291150003671646
]
] |
{
"a": 15.072002410888672,
"b": 15.072002410888672,
"c": 8.076217651367188,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
V13O16
|
hard_negative
| false
| null | 0
| 0.676621
| -1.653997
| true
|
[
"oxide",
"metallic"
] | null |
mp-30682
|
[
"Ga",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.5,
0,
0.44715771079063416
],
[
0,
0,
0.6971576809883118
],
[
0.5,
0.5,
0.8028423190116882
],
[
0,
0.5,
0.5528423190116882
],
[
0,
0.5,
0.9471576809883118
],
[
0.5,
0.5,
0.19715769588947296
],
[
0,
0,
0.30284228920936584
],
[
0.5,
0,
0.05284230038523674
],
[
0.5,
0,
0.5853294134140015
],
[
0,
0,
0.8353294134140015
],
[
0.5,
0.5,
0.6646705865859985
],
[
0,
0.5,
0.4146706163883209
],
[
0,
0.5,
0.08532938361167908
],
[
0.5,
0.5,
0.3353293836116791
],
[
0,
0,
0.16467061638832092
],
[
0.5,
0,
0.9146705865859985
]
] |
{
"a": 3.8731911182403564,
"b": 3.8731911182403564,
"c": 20.486324310302734,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
ZrGa
|
hard_negative
| false
| null | 0
| 0
| -0.73012
| true
|
[
"metallic"
] | null |
mp-30802
|
[
"Zn",
"Nd"
] |
[
60,
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 48
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.2949039936065674,
0.8777108192443848,
0.44680601358413696
],
[
0.2050960212945938,
0.6222891807556152,
0.946806013584137
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.75,
0,
0.125
],
[
0.2949039936065674,
0.12228920310735703,
0.44680601358413696
],
[
0.3777107894420624,
0.2949039936065674,
0.696806013584137
],
[
0.12228920310735703,
0.2050960212945938,
0.19680601358413696
],
[
0.2050960212945938,
0.3777107894420624,
0.946806013584137
],
[
0.12228920310735703,
0.2949039936065674,
0.553193986415863
],
[
0.3777107894420624,
0.2050960212945938,
0.053193990141153336
],
[
0.2949039936065674,
0.3777107894420624,
0.30319398641586304
],
[
0.2050960212945938,
0.12228920310735703,
0.803193986415863
],
[
0.2050960212945938,
0.8777108192443848,
0.803193986415863
],
[
0.12228920310735703,
0.7050960063934326,
0.553193986415863
],
[
0.3777107894420624,
0.7949039936065674,
0.053193990141153336
],
[
0.2949039936065674,
0.6222891807556152,
0.30319398641586304
],
[
0.3777107894420624,
0.7050960063934326,
0.696806013584137
],
[
0.12228920310735703,
0.7949039936065674,
0.19680601358413696
],
[
0.7949039936065674,
0.3777107894420624,
0.946806013584137
],
[
0.7050960063934326,
0.12228920310735703,
0.44680601358413696
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0.25,
0.5,
0.625
],
[
0.7949039936065674,
0.6222891807556152,
0.946806013584137
],
[
0.8777108192443848,
0.7949039936065674,
0.19680601358413696
],
[
0.6222891807556152,
0.7050960063934326,
0.696806013584137
],
[
0.7050960063934326,
0.8777108192443848,
0.44680601358413696
],
[
0.6222891807556152,
0.7949039936065674,
0.053193990141153336
],
[
0.8777108192443848,
0.7050960063934326,
0.553193986415863
],
[
0.7949039936065674,
0.8777108192443848,
0.803193986415863
],
[
0.7050960063934326,
0.6222891807556152,
0.30319398641586304
],
[
0.7050960063934326,
0.3777107894420624,
0.30319398641586304
],
[
0.6222891807556152,
0.2050960212945938,
0.053193990141153336
],
[
0.8777108192443848,
0.2949039936065674,
0.553193986415863
],
[
0.7949039936065674,
0.12228920310735703,
0.803193986415863
],
[
0.8777108192443848,
0.2050960212945938,
0.19680601358413696
],
[
0.6222891807556152,
0.2949039936065674,
0.696806013584137
]
] |
{
"a": 10.497943878173828,
"b": 10.497943878173828,
"c": 6.754080772399902,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
NdZn11
|
hard_negative
| false
| null | 0
| 0
| -0.218186
| true
|
[
"metallic"
] | null |
mp-31216
|
[
"Cd",
"Ba"
] |
[
56,
56,
56,
56,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 48
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.6213271617889404,
0.7053394317626953,
0.19783760607242584
],
[
0.8786728382110596,
0.7946605682373047,
0.6978375911712646
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0,
0.625
],
[
0.5,
0.75,
0.875
],
[
0.5,
0.25,
0.875
],
[
0.75,
0,
0.625
],
[
0.6213271617889404,
0.2946605384349823,
0.19783760607242584
],
[
0.7946605682373047,
0.37867286801338196,
0.44783759117126465
],
[
0.7053394317626953,
0.12132713943719864,
0.9478375911712646
],
[
0.8786728382110596,
0.2053394466638565,
0.6978375911712646
],
[
0.7053394317626953,
0.37867286801338196,
0.8021624088287354
],
[
0.7946605682373047,
0.12132713943719864,
0.30216240882873535
],
[
0.6213271617889404,
0.2053394466638565,
0.5521624088287354
],
[
0.8786728382110596,
0.2946605384349823,
0.052162401378154755
],
[
0.8786728382110596,
0.7053394317626953,
0.052162401378154755
],
[
0.7053394317626953,
0.6213271617889404,
0.8021624088287354
],
[
0.7946605682373047,
0.8786728382110596,
0.30216240882873535
],
[
0.6213271617889404,
0.7946605682373047,
0.5521624088287354
],
[
0.7946605682373047,
0.6213271617889404,
0.44783759117126465
],
[
0.7053394317626953,
0.8786728382110596,
0.9478375911712646
],
[
0.12132713943719864,
0.2053394466638565,
0.6978375911712646
],
[
0.37867286801338196,
0.2946605384349823,
0.19783760607242584
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.5,
0.125
],
[
0,
0.25,
0.375
],
[
0,
0.75,
0.375
],
[
0.25,
0.5,
0.125
],
[
0.12132713943719864,
0.7946605682373047,
0.6978375911712646
],
[
0.2946605384349823,
0.8786728382110596,
0.9478375911712646
],
[
0.2053394466638565,
0.6213271617889404,
0.44783759117126465
],
[
0.37867286801338196,
0.7053394317626953,
0.19783760607242584
],
[
0.2053394466638565,
0.8786728382110596,
0.30216240882873535
],
[
0.2946605384349823,
0.6213271617889404,
0.8021624088287354
],
[
0.12132713943719864,
0.7053394317626953,
0.052162401378154755
],
[
0.37867286801338196,
0.7946605682373047,
0.5521624088287354
],
[
0.37867286801338196,
0.2053394466638565,
0.5521624088287354
],
[
0.2053394466638565,
0.12132713943719864,
0.30216240882873535
],
[
0.2946605384349823,
0.37867286801338196,
0.8021624088287354
],
[
0.12132713943719864,
0.2946605384349823,
0.052162401378154755
],
[
0.2946605384349823,
0.12132713943719864,
0.9478375911712646
],
[
0.2053394466638565,
0.37867286801338196,
0.44783759117126465
]
] |
{
"a": 12.077338218688965,
"b": 12.077338218688965,
"c": 7.775574207305908,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
BaCd11
|
hard_negative
| false
| null | 0
| 0
| -0.126081
| true
|
[
"metallic"
] | null |
mp-32780
|
[
"Cl",
"Au"
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.75,
0,
0.875
],
[
0,
0.75,
0.125
],
[
0,
0.25,
0.125
],
[
0.25,
0,
0.875
],
[
0.25,
0.5,
0.375
],
[
0.5,
0.25,
0.625
],
[
0.5,
0.75,
0.625
],
[
0.75,
0.5,
0.375
],
[
0,
0,
0.6980395913124084
],
[
0.5,
0.5,
0.8019604086875916
],
[
0,
0.5,
0.9480395913124084
],
[
0.5,
0,
0.05196040868759155
],
[
0.5,
0.5,
0.19803959131240845
],
[
0,
0,
0.30196040868759155
],
[
0.5,
0,
0.44803959131240845
],
[
0,
0.5,
0.5519604086875916
]
] |
{
"a": 6.903718948364258,
"b": 6.903718948364258,
"c": 8.640829086303711,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
AuCl
|
general_inorganic
| false
| null | 1.6744
| 0
| -0.264202
| false
|
[
"halide"
] | null |
mp-33104
|
[
"O",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.5,
0.2346930056810379
],
[
0,
0,
0.2653070092201233
],
[
0.5,
0,
0.015306999906897545
],
[
0.5,
0,
0.4846929907798767
],
[
0,
0,
0.7346929907798767
],
[
0.5,
0.5,
0.7653070092201233
],
[
0,
0.5,
0.5153070092201233
],
[
0,
0.5,
0.9846929907798767
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
]
] |
{
"a": 4.909249782562256,
"b": 4.909249782562256,
"c": 10.944685935974121,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
Sm2O
|
hard_negative
| false
| null | 0
| 0.071468
| -2.074061
| true
|
[
"oxide",
"metallic"
] | null |
mp-33234
|
[
"O",
"Rb"
] |
[
37,
37,
37,
37,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.2264299988746643
],
[
0,
0,
0.2735700011253357
],
[
0.5,
0,
0.023569999262690544
],
[
0.5,
0,
0.4764299988746643
],
[
0,
0,
0.7264299988746643
],
[
0.5,
0.5,
0.7735700011253357
],
[
0,
0.5,
0.5235700011253357
],
[
0,
0.5,
0.9764299988746643
]
] |
{
"a": 5.563047885894775,
"b": 5.563047885894775,
"c": 11.114842414855957,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
RbO2
|
hard_negative
| false
| null | 0
| 1.035093
| 0.062833
| true
|
[
"oxide",
"metallic"
] | null |
mp-390
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.4571521282196045
],
[
0.5,
0.5,
0.7071521282196045
],
[
0.5,
0,
0.5428478717803955
],
[
0,
0,
0.7928478717803955
],
[
0.5,
0,
0.9571521282196045
],
[
0,
0,
0.2071521282196045
],
[
0,
0.5,
0.042847875505685806
],
[
0.5,
0.5,
0.2928478717803955
]
] |
{
"a": 3.7825396060943604,
"b": 3.7825396060943604,
"c": 9.615021705627441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
TiO2
|
general_inorganic
| false
| null | 2.0586
| 0
| -3.508055
| false
|
[
"oxide"
] | null |
mp-555521
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 192
| 2
|
[
[
0.5,
0.34677401185035706,
0.3405419886112213
],
[
0.5,
0.6532260179519653,
0.3405419886112213
],
[
0.75,
0.7816479802131653,
0.375
],
[
0.25,
0.7816479802131653,
0.375
],
[
0.15322600305080414,
0.5,
0.09054200351238251
],
[
0.5,
0.7856590151786804,
0.2567319869995117
],
[
0.7143409848213196,
0,
0.2432679980993271
],
[
0.5,
0.15126049518585205,
0.07036949694156647
],
[
0,
0.7856590151786804,
0.4932680130004883
],
[
0.7143409848213196,
0.5,
0.006732000038027763
],
[
0.7183520197868347,
0.75,
0.125
],
[
0.5,
0.848739504814148,
0.07036949694156647
],
[
0.651260495185852,
0,
0.42963048815727234
],
[
0.28565898537635803,
0.5,
0.006732000038027763
],
[
0,
0.6532260179519653,
0.4094580113887787
],
[
0.8467739820480347,
0,
0.1594579964876175
],
[
0.75,
0.21835200488567352,
0.375
],
[
0.5,
0.651260495185852,
0.17963050305843353
],
[
0.8467739820480347,
0.5,
0.09054200351238251
],
[
0.15126049518585205,
0,
0.32036951184272766
],
[
0.15322600305080414,
0,
0.1594579964876175
],
[
0,
0.21434099972248077,
0.4932680130004883
],
[
0.34873950481414795,
0,
0.42963048815727234
],
[
0,
0.34677401185035706,
0.4094580113887787
],
[
0.5,
0.21434099972248077,
0.2567319869995117
],
[
0.28565898537635803,
0,
0.2432679980993271
],
[
0.5,
0.34873950481414795,
0.17963050305843353
],
[
0.28164801001548767,
0.25,
0.125
],
[
0.7183520197868347,
0.25,
0.125
],
[
0.25,
0.21835200488567352,
0.375
],
[
0.28164801001548767,
0.75,
0.125
],
[
0.848739504814148,
0,
0.32036951184272766
],
[
0,
0.8467739820480347,
0.8405420184135437
],
[
0,
0.15322600305080414,
0.8405420184135437
],
[
0.25,
0.28164801001548767,
0.875
],
[
0.75,
0.28164801001548767,
0.875
],
[
0.6532260179519653,
0,
0.5905420184135437
],
[
0,
0.28565898537635803,
0.7567319869995117
],
[
0.21434099972248077,
0.5,
0.7432680130004883
],
[
0,
0.651260495185852,
0.5703694820404053
],
[
0.5,
0.28565898537635803,
0.9932680130004883
],
[
0.21434099972248077,
0,
0.5067319869995117
],
[
0.21835200488567352,
0.25,
0.625
],
[
0,
0.34873950481414795,
0.5703694820404053
],
[
0.15126049518585205,
0.5,
0.9296305179595947
],
[
0.7856590151786804,
0,
0.5067319869995117
],
[
0.5,
0.15322600305080414,
0.9094579815864563
],
[
0.34677401185035706,
0.5,
0.6594579815864563
],
[
0.25,
0.7183520197868347,
0.875
],
[
0,
0.15126049518585205,
0.6796305179595947
],
[
0.34677401185035706,
0,
0.5905420184135437
],
[
0.651260495185852,
0.5,
0.8203694820404053
],
[
0.6532260179519653,
0.5,
0.6594579815864563
],
[
0.5,
0.7143409848213196,
0.9932680130004883
],
[
0.848739504814148,
0.5,
0.9296305179595947
],
[
0.5,
0.8467739820480347,
0.9094579815864563
],
[
0,
0.7143409848213196,
0.7567319869995117
],
[
0.7856590151786804,
0.5,
0.7432680130004883
],
[
0,
0.848739504814148,
0.6796305179595947
],
[
0.7816479802131653,
0.75,
0.625
],
[
0.21835200488567352,
0.75,
0.625
],
[
0.75,
0.7183520197868347,
0.875
],
[
0.7816479802131653,
0.25,
0.625
],
[
0.34873950481414795,
0.5,
0.8203694820404053
],
[
0.3717085123062134,
0.28062349557876587,
0.16220049560070038
],
[
0.6274604797363281,
0.30892249941825867,
0.3651295006275177
],
[
0.28062349557876587,
0.8717085123062134,
0.4122005105018616
],
[
0.37191951274871826,
0.8719195127487183,
0.25
],
[
0.6282914876937866,
0.21937650442123413,
0.08779949694871902
],
[
0.8725395202636719,
0.691077470779419,
0.3848704993724823
],
[
0.28062349557876587,
0.12829150259494781,
0.4122005105018616
],
[
0.5,
0,
0.4182640016078949
],
[
0.37191951274871826,
0.6280804872512817,
0
],
[
0.5,
0.7286645174026489,
0.2998274862766266
],
[
0.5,
0.5,
0.332599014043808
],
[
0.5,
0.27133551239967346,
0.2998274862766266
],
[
0.22866450250148773,
0,
0.20017249882221222
],
[
0.8329504728317261,
0,
0.2739104926586151
],
[
0.5,
0.16704949736595154,
0.02391050010919571
],
[
0.6280804872512817,
0.6280804872512817,
0
],
[
0.6282914876937866,
0.28062349557876587,
0.16220049560070038
],
[
0,
0.5,
0.417400985956192
],
[
0,
0.7286645174026489,
0.4501725137233734
],
[
0.7806234955787659,
0.8717085123062134,
0.3377994894981384
],
[
0.3717085123062134,
0.21937650442123413,
0.08779949694871902
],
[
0.7713354825973511,
0,
0.20017249882221222
],
[
0.6280804872512817,
0.8719195127487183,
0.25
],
[
0.3717085123062134,
0.7193765044212341,
0.16220049560070038
],
[
0.19107750058174133,
0.3725394904613495,
0.1151295006275177
],
[
0.6282914876937866,
0.7806234955787659,
0.08779949694871902
],
[
0.19107750058174133,
0.12746049463748932,
0.1348704993724823
],
[
0,
0,
0.1674010008573532
],
[
0.6280804872512817,
0.12808050215244293,
0.25
],
[
0.5,
0.8329504728317261,
0.02391050010919571
],
[
0.8725395202636719,
0.30892249941825867,
0.3848704993724823
],
[
0.22866450250148773,
0.5,
0.04982750117778778
],
[
0.7713354825973511,
0.5,
0.04982750117778778
],
[
0.12746049463748932,
0.691077470779419,
0.3848704993724823
],
[
0.5,
0.6670495271682739,
0.2260895073413849
],
[
0,
0.5,
0.08259899914264679
],
[
0.3717085123062134,
0.7806234955787659,
0.08779949694871902
],
[
0,
0,
0.3317359983921051
],
[
0.808922529220581,
0.8725395202636719,
0.1348704993724823
],
[
0.808922529220581,
0.3725394904613495,
0.1151295006275177
],
[
0.16704949736595154,
0,
0.2739104926586151
],
[
0.3725394904613495,
0.691077470779419,
0.3651295006275177
],
[
0.12746049463748932,
0.30892249941825867,
0.3848704993724823
],
[
0.808922529220581,
0.12746049463748932,
0.1348704993724823
],
[
0.6274604797363281,
0.691077470779419,
0.3651295006275177
],
[
0.8719195127487183,
0.8719195127487183,
0.5
],
[
0.21937650442123413,
0.8717085123062134,
0.3377994894981384
],
[
0.19107750058174133,
0.6274604797363281,
0.1151295006275177
],
[
0.3725394904613495,
0.30892249941825867,
0.3651295006275177
],
[
0.808922529220581,
0.6274604797363281,
0.1151295006275177
],
[
0.6280804872512817,
0.37191951274871826,
0
],
[
0.7806234955787659,
0.12829150259494781,
0.3377994894981384
],
[
0.6670495271682739,
0,
0.4760895073413849
],
[
0,
0.27133551239967346,
0.4501725137233734
],
[
0.5,
0.33295050263404846,
0.2260895073413849
],
[
0.5,
0,
0.0817359983921051
],
[
0.7193765044212341,
0.8717085123062134,
0.4122005105018616
],
[
0.19107750058174133,
0.8725395202636719,
0.1348704993724823
],
[
0.37191951274871826,
0.12808050215244293,
0.25
],
[
0.33295050263404846,
0,
0.4760895073413849
],
[
0.7193765044212341,
0.12829150259494781,
0.4122005105018616
],
[
0.21937650442123413,
0.12829150259494781,
0.3377994894981384
],
[
0.6282914876937866,
0.7193765044212341,
0.16220049560070038
],
[
0.5,
0.5,
0.1682640016078949
],
[
0.8717085123062134,
0.7806234955787659,
0.6622005105018616
],
[
0.12746049463748932,
0.808922529220581,
0.8651294708251953
],
[
0.7806234955787659,
0.3717085123062134,
0.9122005105018616
],
[
0.8719195127487183,
0.37191951274871826,
0.75
],
[
0.12829150259494781,
0.7193765044212341,
0.5877994894981384
],
[
0.3725394904613495,
0.19107750058174133,
0.8848705291748047
],
[
0.7806234955787659,
0.6282914876937866,
0.9122005105018616
],
[
0,
0.5,
0.9182639718055725
],
[
0.8719195127487183,
0.12808050215244293,
0.5
],
[
0,
0.22866450250148773,
0.799827516078949
],
[
0,
0,
0.8325989842414856
],
[
0,
0.7713354825973511,
0.799827516078949
],
[
0.7286645174026489,
0.5,
0.700172483921051
],
[
0.33295050263404846,
0.5,
0.7739105224609375
],
[
0,
0.6670495271682739,
0.5239105224609375
],
[
0.12808050215244293,
0.12808050215244293,
0.5
],
[
0.12829150259494781,
0.7806234955787659,
0.6622005105018616
],
[
0.5,
0,
0.9174010157585144
],
[
0.5,
0.22866450250148773,
0.950172483921051
],
[
0.28062349557876587,
0.3717085123062134,
0.8377994894981384
],
[
0.8717085123062134,
0.7193765044212341,
0.5877994894981384
],
[
0.27133551239967346,
0.5,
0.700172483921051
],
[
0.12808050215244293,
0.37191951274871826,
0.75
],
[
0.8717085123062134,
0.21937650442123413,
0.6622005105018616
],
[
0.691077470779419,
0.8725395202636719,
0.6151294708251953
],
[
0.12829150259494781,
0.28062349557876587,
0.5877994894981384
],
[
0.691077470779419,
0.6274604797363281,
0.6348705291748047
],
[
0.5,
0.5,
0.6674010157585144
],
[
0.12808050215244293,
0.6280804872512817,
0.75
],
[
0,
0.33295050263404846,
0.5239105224609375
],
[
0.3725394904613495,
0.808922529220581,
0.8848705291748047
],
[
0.7286645174026489,
0,
0.549827516078949
],
[
0.27133551239967346,
0,
0.549827516078949
],
[
0.6274604797363281,
0.19107750058174133,
0.8848705291748047
],
[
0,
0.16704949736595154,
0.7260894775390625
],
[
0.5,
0,
0.5825989842414856
],
[
0.8717085123062134,
0.28062349557876587,
0.5877994894981384
],
[
0.5,
0.5,
0.8317360281944275
],
[
0.30892249941825867,
0.3725394904613495,
0.6348705291748047
],
[
0.30892249941825867,
0.8725395202636719,
0.6151294708251953
],
[
0.6670495271682739,
0.5,
0.7739105224609375
],
[
0.8725395202636719,
0.19107750058174133,
0.8651294708251953
],
[
0.6274604797363281,
0.808922529220581,
0.8848705291748047
],
[
0.30892249941825867,
0.6274604797363281,
0.6348705291748047
],
[
0.12746049463748932,
0.19107750058174133,
0.8651294708251953
],
[
0.37191951274871826,
0.37191951274871826,
0
],
[
0.7193765044212341,
0.3717085123062134,
0.8377994894981384
],
[
0.691077470779419,
0.12746049463748932,
0.6151294708251953
],
[
0.8725395202636719,
0.808922529220581,
0.8651294708251953
],
[
0.30892249941825867,
0.12746049463748932,
0.6151294708251953
],
[
0.12808050215244293,
0.8719195127487183,
0.5
],
[
0.28062349557876587,
0.6282914876937866,
0.8377994894981384
],
[
0.16704949736595154,
0.5,
0.9760894775390625
],
[
0.5,
0.7713354825973511,
0.950172483921051
],
[
0,
0.8329504728317261,
0.7260894775390625
],
[
0,
0.5,
0.5817360281944275
],
[
0.21937650442123413,
0.3717085123062134,
0.9122005105018616
],
[
0.691077470779419,
0.3725394904613495,
0.6348705291748047
],
[
0.8719195127487183,
0.6280804872512817,
0.75
],
[
0.8329504728317261,
0.5,
0.9760894775390625
],
[
0.21937650442123413,
0.6282914876937866,
0.9122005105018616
],
[
0.7193765044212341,
0.6282914876937866,
0.8377994894981384
],
[
0.12829150259494781,
0.21937650442123413,
0.6622005105018616
],
[
0,
0,
0.6682639718055725
]
] |
{
"a": 10.392720222473145,
"b": 10.392720222473145,
"c": 34.79730224609375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 141
|
SiO2
|
general_inorganic
| false
| null | 5.5867
| 0.015517
| -3.257314
| false
|
[
"oxide",
"silicate"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.