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-23288
|
[
"Al",
"Br"
] |
[
13,
13,
13,
13,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16
| 2
|
[
[
0.19716370105743408,
0.09174784272909164,
0.5509307980537415
],
[
0.8028362989425659,
0.5917478203773499,
0.9490692019462585
],
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0.8028362989425659,
0.9082521796226501,
0.44906920194625854
],
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0.19716370105743408,
0.40825214982032776,
0.05093079060316086
],
[
0.40324291586875916,
0.9176062941551208,
0.6676458716392517
],
[
0.5967571139335632,
0.41760632395744324,
0.8323541283607483
],
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0.5967571139335632,
0.08239369094371796,
0.3323541283607483
],
[
0.40324291586875916,
0.5823937058448792,
0.1676458716392517
],
[
0.2497335970401764,
0.3905859887599945,
0.5100053548812866
],
[
0.7502663731575012,
0.8905859589576721,
0.9899946451187134
],
[
0.7502663731575012,
0.6094140410423279,
0.489994615316391
],
[
0.2497335970401764,
0.10941401869058609,
0.010005369782447815
],
[
0.9201798439025879,
0.06671369820833206,
0.6459611058235168
],
[
0.0798201635479927,
0.5667136907577515,
0.8540388941764832
],
[
0.0798201635479927,
0.9332863092422485,
0.35403892397880554
],
[
0.9201798439025879,
0.43328630924224854,
0.14596107602119446
]
] |
{
"a": 7.577017307281494,
"b": 7.1950178146362305,
"c": 10.421293258666992,
"alpha": 90,
"beta": 96.97119140625,
"gamma": 90
}
| 14
|
AlBr3
|
general_inorganic
| false
| null | 4.0992
| 0
| -1.51805
| false
|
[
"halide"
] | null |
mp-23305
|
[
"I",
"Eu"
] |
[
63,
63,
63,
63,
53,
53,
53,
53,
53,
53,
53,
53
] | 12
| 2
|
[
[
0.21332420408725739,
0.9467500448226929,
0.807585597038269
],
[
0.7866758108139038,
0.44675007462501526,
0.692414402961731
],
[
0.7866758108139038,
0.053249940276145935,
0.19241440296173096
],
[
0.21332420408725739,
0.5532499551773071,
0.30758559703826904
],
[
0.9259949326515198,
0.7693153023719788,
0.49460968375205994
],
[
0.07400503754615784,
0.26931533217430115,
0.005390319973230362
],
[
0.07400503754615784,
0.23068466782569885,
0.5053903460502625
],
[
0.9259949326515198,
0.7306846976280212,
0.9946096539497375
],
[
0.40671631693840027,
0.8857532143592834,
0.2095123529434204
],
[
0.5932836532592773,
0.38575321435928345,
0.2904876470565796
],
[
0.5932836532592773,
0.11424677819013596,
0.7904876470565796
],
[
0.40671631693840027,
0.6142467856407166,
0.7095123529434204
]
] |
{
"a": 7.712932109832764,
"b": 8.251824378967285,
"c": 7.951866626739502,
"alpha": 90,
"beta": 98.70105743408203,
"gamma": 90
}
| 14
|
EuI2
|
general_inorganic
| false
| null | 1.4092
| 0.008387
| -1.86646
| false
|
[
"halide"
] | null |
mp-23739
|
[
"H",
"Si"
] |
[
14,
14,
14,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 2
|
[
[
0.24892646074295044,
0.07185052335262299,
0.8611482977867126
],
[
0.7510735392570496,
0.5718505382537842,
0.6388517022132874
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0.7510735392570496,
0.9281494617462158,
0.13885173201560974
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0.24892646074295044,
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0.36114826798439026
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0.935581624507904,
0.02025848999619484
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0.43558162450790405,
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0.20542564988136292,
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0.08681364357471466,
0.4334414303302765,
0.20703399181365967
],
[
0.9131863713264465,
0.9334414005279541,
0.29296600818634033
],
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0.9131863713264465,
0.5665585994720459,
0.7929660081863403
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[
0.08681364357471466,
0.06655857712030411,
0.7070339918136597
],
[
0.30246827006340027,
0.14512227475643158,
0.40900179743766785
],
[
0.6975317001342773,
0.6451222896575928,
0.09099818766117096
],
[
0.6975317001342773,
0.8548777103424072,
0.5909981727600098
],
[
0.30246827006340027,
0.3548777401447296,
0.9090018272399902
],
[
0.40152132511138916,
0.5703771114349365,
0.3081497848033905
],
[
0.5984786748886108,
0.07037714123725891,
0.1918502151966095
],
[
0.5984786748886108,
0.4296228587627411,
0.6918501853942871
],
[
0.40152132511138916,
0.9296228885650635,
0.8081498146057129
]
] |
{
"a": 7.541741847991943,
"b": 4.956760883331299,
"c": 7.556044578552246,
"alpha": 90,
"beta": 103.40560913085938,
"gamma": 90
}
| 14
|
SiH4
|
general_inorganic
| false
| null | 6.5621
| 0
| -0.008217
| false
| null | null |
mp-2650
|
[
"P",
"S"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
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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
] | 44
| 2
|
[
[
0.4193177819252014,
0.6210196018218994,
0.7167389988899231
],
[
0.5806822180747986,
0.12101960182189941,
0.7832610011100769
],
[
0.5806822180747986,
0.3789803981781006,
0.2832610011100769
],
[
0.4193177819252014,
0.8789803981781006,
0.2167389839887619
],
[
0.11566366255283356,
0.7066723108291626,
0.6475403308868408
],
[
0.8843363523483276,
0.2066723257303238,
0.8524596691131592
],
[
0.8843363523483276,
0.293327659368515,
0.3524596691131592
],
[
0.11566366255283356,
0.7933276891708374,
0.14754033088684082
],
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0.006639670114964247,
0.5421963334083557,
0.7296655178070068
],
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0.9933603405952454,
0.04219631850719452,
0.7703344821929932
],
[
0.9933603405952454,
0.4578036665916443,
0.27033451199531555
],
[
0.006639670114964247,
0.9578036665916443,
0.22966550290584564
],
[
0.4100787937641144,
0.667675793170929,
0.9974935054779053
],
[
0.589921236038208,
0.16767576336860657,
0.5025064945220947
],
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0.589921236038208,
0.33232423663139343,
0.002506470074877143
],
[
0.4100787937641144,
0.832324206829071,
0.49749353528022766
],
[
0.1783963441848755,
0.5780928134918213,
0.950027346611023
],
[
0.8216036558151245,
0.0780927911400795,
0.549972653388977
],
[
0.8216036558151245,
0.4219072163105011,
0.04997267946600914
],
[
0.1783963441848755,
0.9219071865081787,
0.45002731680870056
],
[
0.8027528524398804,
0.4609571397304535,
0.6973890066146851
],
[
0.19724711775779724,
0.9609571695327759,
0.8026109933853149
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0.19724711775779724,
0.5390428304672241,
0.30261099338531494
],
[
0.8027528524398804,
0.03904284909367561,
0.19738902151584625
],
[
0.5656023621559143,
0.6937900185585022,
0.20049042999744415
],
[
0.4343976080417633,
0.193790003657341,
0.29950955510139465
],
[
0.4343976080417633,
0.3062100112438202,
0.799509584903717
],
[
0.5656023621559143,
0.8062099814414978,
0.700490415096283
],
[
0.2607623040676117,
0.5162478685379028,
0.6931754946708679
],
[
0.7392376661300659,
0.016247859224677086,
0.8068245053291321
],
[
0.7392376661300659,
0.48375213146209717,
0.3068245053291321
],
[
0.2607623040676117,
0.9837521314620972,
0.19317547976970673
],
[
0.8368825912475586,
0.63411545753479,
0.5906592607498169
],
[
0.16311737895011902,
0.13411544263362885,
0.9093407392501831
],
[
0.16311737895011902,
0.36588454246520996,
0.4093407094478607
],
[
0.8368825912475586,
0.86588454246521,
0.09065929055213928
],
[
0.22244052588939667,
0.7550567388534546,
0.8501224517822266
],
[
0.7775594592094421,
0.2550567388534546,
0.6498775482177734
],
[
0.7775594592094421,
0.2449432611465454,
0.14987753331661224
],
[
0.22244052588939667,
0.7449432611465454,
0.35012248158454895
],
[
0.6433287262916565,
0.6378088593482971,
0.9455389380455017
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[
0.3566712439060211,
0.1378088742494583,
0.5544610619544983
],
[
0.3566712439060211,
0.3621911406517029,
0.05446106940507889
],
[
0.6433287262916565,
0.8621911406517029,
0.4455389380455017
]
] |
{
"a": 6.993609428405762,
"b": 17.82798957824707,
"c": 11.165111541748047,
"alpha": 90,
"beta": 125.17300415039062,
"gamma": 90
}
| 14
|
P4S7
|
general_inorganic
| false
| null | 2.7617
| 0
| -0.221088
| false
|
[
"sulfide"
] | null |
mp-2682
|
[
"Rh",
"Sb"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
45,
45,
45,
45
] | 12
| 2
|
[
[
0.3450874984264374,
0.6378424167633057,
0.17564551532268524
],
[
0.654912531375885,
0.13784241676330566,
0.32435446977615356
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0.654912531375885,
0.36215758323669434,
0.8243544697761536
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0.3450874984264374,
0.8621575832366943,
0.6756455302238464
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[
0.1505824476480484,
0.36394038796424866,
0.37305203080177307
],
[
0.8494175672531128,
0.863940417766571,
0.12694796919822693
],
[
0.8494175672531128,
0.636059582233429,
0.6269479990005493
],
[
0.1505824476480484,
0.13605959713459015,
0.8730520009994507
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[
0.27161705493927,
0.00008967999747255817,
0.2874196767807007
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0.72838294506073,
0.500089704990387,
0.21258030831813812
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[
0.72838294506073,
0.999910295009613,
0.7125803232192993
],
[
0.27161705493927,
0.4999103248119354,
0.7874196767807007
]
] |
{
"a": 6.653759956359863,
"b": 6.605597496032715,
"c": 6.733470439910889,
"alpha": 90,
"beta": 116.12837219238281,
"gamma": 90
}
| 14
|
Sb2Rh
|
hard_negative
| false
| null | 0
| 0
| -0.508644
| true
|
[
"metallic"
] | null |
mp-27164
|
[
"P",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 30
| 2
|
[
[
0.14222301542758942,
0.6694537401199341,
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0.8577769994735718,
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[
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[
0,
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0.8033397197723389,
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0.19666029512882233,
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0.26403290033340454,
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0.6312927007675171,
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0.3687073290348053,
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0.9267446994781494,
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0.1357414573431015
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[
0.07325532287359238,
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]
] |
{
"a": 4.607630729675293,
"b": 13.617584228515625,
"c": 6.9851274490356445,
"alpha": 90,
"beta": 101.53449249267578,
"gamma": 90
}
| 14
|
FeP4
|
general_inorganic
| false
| null | 1.075
| 0.005661
| -0.36438
| false
| null | null |
mp-27200
|
[
"H",
"B"
] |
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] | 128
| 2
|
[
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| 14
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B13H19
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general_inorganic
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mp-27213
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| 14
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mp-27342
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[
0.9041406512260437,
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{
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}
| 14
|
Ge5F12
|
general_inorganic
| false
| null | 4.3594
| 0.000009
| -2.287585
| false
|
[
"halide"
] | null |
mp-27358
|
[
"O",
"Se"
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
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0.6467711329460144,
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0.3532288670539856,
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0.7315284609794617,
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0.7315284609794617,
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0.3458818793296814
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[
0.26847153902053833,
0.5264233350753784,
0.1541181206703186
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] |
{
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"alpha": 90,
"beta": 92.28400421142578,
"gamma": 90
}
| 14
|
Se2O5
|
general_inorganic
| false
| null | 2.9034
| 0
| -1.022063
| false
|
[
"oxide"
] | null |
mp-2751956
|
[
"F",
"W"
] |
[
74,
74,
9,
9,
9,
9,
9,
9,
9,
9
] | 10
| 2
|
[
[
0,
0,
0.5
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[
0,
0.5,
0
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[
0.11191384494304657,
0.8140992522239685,
0.8608770370483398
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0.6328657865524292,
0.8302015066146851,
0.38828951120376587
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0.8880861401557922,
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0.11191384494304657,
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[
0.6328657865524292,
0.6697984933853149,
0.8882895112037659
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] |
{
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"alpha": 90,
"beta": 121.55166625976562,
"gamma": 90
}
| 14
|
WF4
|
general_inorganic
| false
| null | 0.7174
| 0.20217
| -2.404777
| false
|
[
"halide"
] | null |
mp-2753
|
[
"S",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28
| 2
|
[
[
0.6792469620704651,
0.769602358341217,
0.5419846773147583
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[
0.3207530081272125,
0.26960235834121704,
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0.3207530081272125,
0.23039764165878296,
0.4580153226852417
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0.6792469620704651,
0.730397641658783,
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[
0.15213531255722046,
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0.8478646874427795,
0.30566731095314026,
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0.15213531255722046,
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0.10476391762495041,
0.5500533580780029,
0.2846086025238037
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0.895236074924469,
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0.2153913825750351
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0.895236074924469,
0.44994664192199707,
0.7153913974761963
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0.10476391762495041,
0.9499466419219971,
0.7846086025238037
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0.451984167098999,
0.5019760727882385,
0.7206119298934937
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0.548015832901001,
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0.7793880701065063
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0.548015832901001,
0.4980238974094391,
0.27938807010650635
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0.451984167098999,
0.9980239272117615,
0.22061191499233246
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0.9288868308067322,
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0.07111316919326782,
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0.07111316919326782,
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0.9288868308067322,
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0.47090137004852295,
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0.529098629951477,
0.24378478527069092,
0.25564056634902954
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0.529098629951477,
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0.7556405663490295
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0.47090137004852295,
0.7562152147293091,
0.7443594336509705
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[
0.7642229795455933,
0.9586154222488403,
0.5365914702415466
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0.23577703535556793,
0.45861542224884033,
0.9634085297584534
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0.23577703535556793,
0.04138457030057907,
0.46340852975845337
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[
0.7642229795455933,
0.5413845777511597,
0.03659147024154663
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] |
{
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"alpha": 90,
"beta": 103.42540740966797,
"gamma": 90
}
| 14
|
Tl4S3
|
general_inorganic
| false
| null | 0.8601
| 0.009123
| -0.494336
| false
|
[
"sulfide"
] | null |
mp-27628
|
[
"Cl",
"Te"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
[
0.7039156556129456,
0.6540103554725647,
0.6500620245933533
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[
0.29608437418937683,
0.1540103405714035,
0.8499379754066467
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0.29608437418937683,
0.3459896743297577,
0.3499380052089691
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0.7039156556129456,
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0.30400437116622925,
0.6500319838523865,
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0.6959956288337708,
0.15003199875354767,
0.16666193306446075
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0.6959956288337708,
0.34996798634529114,
0.6666619181632996
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0.30400437116622925,
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0.8333380818367004
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0.011183840222656727,
0.7563762068748474,
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0.9888161420822144,
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0.011183840222656727,
0.7436237931251526,
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0.7857707142829895,
0.5188320279121399,
0.33169591426849365
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0.2142292559146881,
0.018831999972462654,
0.16830410063266754
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0.2142292559146881,
0.4811680018901825,
0.6683040857315063
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0.7857707142829895,
0.9811679720878601,
0.8316959142684937
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0.23760384321212769,
0.9920926690101624,
0.482469767332077
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0.7623961567878723,
0.49209266901016235,
0.01753024011850357
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0.7623961567878723,
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0.5175302624702454
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[
0.23760384321212769,
0.5079073309898376,
0.9824697375297546
]
] |
{
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"c": 11.657769203186035,
"alpha": 90,
"beta": 118.80925750732422,
"gamma": 90
}
| 14
|
Te3Cl2
|
general_inorganic
| false
| null | 1.3552
| 0
| -0.332957
| false
|
[
"halide"
] | null |
mp-27634
|
[
"Ti",
"Br"
] |
[
22,
22,
22,
22,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20
| 2
|
[
[
0.24940073490142822,
0.4256167709827423,
0.3669825494289398
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[
0.7505992650985718,
0.9256167411804199,
0.133017435669899
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0.7505992650985718,
0.5743832588195801,
0.6330174207687378
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0.24940073490142822,
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0.8669825792312622
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[
0.07048022747039795,
0.4260757565498352,
0.1935293823480606
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0.929519772529602,
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0.929519772529602,
0.5739242434501648,
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0.07048022747039795,
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0.3098859488964081,
0.1123272031545639,
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0.6901140213012695,
0.6123272180557251,
0.07640525698661804
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0.6901140213012695,
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0.3098859488964081,
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0.42163118720054626,
0.5856694579124451,
0.30406907200813293
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0.5783688426017761,
0.08566947281360626,
0.19593092799186707
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0.5783688426017761,
0.41433054208755493,
0.6959309577941895
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0.42163118720054626,
0.9143305420875549,
0.8040690422058105
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0.19220572710037231,
0.5821072459220886,
0.5429325699806213
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0.8077942728996277,
0.08210723102092743,
0.9570674300193787
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0.8077942728996277,
0.41789278388023376,
0.45706745982170105
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[
0.19220572710037231,
0.9178927540779114,
0.042932551354169846
]
] |
{
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"c": 10.471138000488281,
"alpha": 90,
"beta": 101.76972198486328,
"gamma": 90
}
| 14
|
TiBr4
|
general_inorganic
| false
| null | 2.7825
| 0.000324
| -1.658445
| false
|
[
"halide"
] | null |
mp-27642
|
[
"Br",
"Pa"
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[
91,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 24
| 2
|
[
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0.21409328281879425,
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0.4218803644180298,
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0.5781196355819702,
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0.5781196355819702,
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0.5985711216926575,
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0.4014289081096649,
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0.06142628937959671
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[
0.5985711216926575,
0.37376758456230164,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 14
|
PaBr5
|
general_inorganic
| false
| null | 1.9646
| 0
| -1.884625
| false
|
[
"halide"
] | null |
mp-27645
|
[
"Cl",
"Re"
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[
75,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 48
| 2
|
[
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| 14
|
ReCl5
|
hard_negative
| false
| null | 0
| 0.054188
| -0.59487
| true
|
[
"halide",
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mp-27697
|
[
"I",
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[
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| 14
|
ThI4
|
general_inorganic
| false
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| 0
| -1.539617
| false
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[
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mp-27747
|
[
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[
46,
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[
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{
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| 14
|
PdI2
|
general_inorganic
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| -0.503004
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[
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mp-27864
|
[
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[
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[
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| 14
|
BF2
|
general_inorganic
| false
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| 0.121068
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[
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mp-27990
|
[
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{
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| 14
|
B2H5
|
general_inorganic
| false
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| 0.007054
| -0.058271
| false
| null | null |
mp-28223
|
[
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[
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| 2
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{
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| 14
|
LaSe2
|
general_inorganic
| false
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| 0.132598
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mp-28294
|
[
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| 14
|
Sb11F43
|
general_inorganic
| false
| null | 3.6232
| 0.000465
| -2.661461
| false
|
[
"halide"
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mp-2831849
|
[
"N",
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[
45,
45,
45,
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7,
7,
7,
7,
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| 2
|
[
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| 14
|
RhN2
|
hard_negative
| false
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| 0.116564
| 0.116564
| true
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[
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mp-28319
|
[
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[
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53,
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| 14
|
PtI2
|
general_inorganic
| false
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| 0
| -0.415802
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[
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mp-28338
|
[
"O",
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0.36280301213264465,
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{
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"alpha": 90,
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"gamma": 90
}
| 14
|
Mn2O7
|
general_inorganic
| false
| null | 1.8242
| 0.334611
| -0.880407
| false
|
[
"oxide"
] | null |
mp-28366
|
[
"B",
"Gd"
] |
[
64,
64,
64,
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
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| 2
|
[
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[
0.4968465268611908,
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{
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"gamma": 90
}
| 14
|
Gd2B5
|
hard_negative
| false
| null | 0
| 0
| -0.613703
| true
|
[
"metallic"
] | null |
mp-28391
|
[
"Si",
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[
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14,
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
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0.3051374554634094,
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] |
{
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"alpha": 90,
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}
| 14
|
SiCl4
|
general_inorganic
| false
| null | 5.5658
| 0
| -1.351782
| false
|
[
"halide"
] | null |
mp-2858
|
[
"O",
"Zr"
] |
[
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
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0.06920859962701797,
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{
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"alpha": 90,
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"gamma": 90
}
| 14
|
ZrO2
|
general_inorganic
| false
| null | 3.5322
| 0
| -3.813618
| false
|
[
"oxide"
] | null |
mp-28860
|
[
"P",
"Se"
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[
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34,
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34,
34,
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34
] | 28
| 2
|
[
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] |
{
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}
| 14
|
P2Se5
|
general_inorganic
| false
| null | 1.3562
| 0.028156
| -0.031329
| false
| null | null |
mp-28885
|
[
"P",
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[
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] | 32
| 2
|
[
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] |
{
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}
| 14
|
PSe
|
general_inorganic
| false
| null | 2.2667
| 0
| -0.090475
| false
| null | null |
mp-28933
|
[
"O",
"Br"
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[
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] | 40
| 2
|
[
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{
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}
| 14
|
Br2O3
|
general_inorganic
| false
| null | 1.7587
| 0
| -0.198695
| false
|
[
"oxide",
"halide"
] | null |
mp-29014
|
[
"P",
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| 2
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{
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| 14
|
P2S3
|
general_inorganic
| false
| null | 2.5064
| 0.011436
| -0.197981
| false
|
[
"sulfide"
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mp-2913080
|
[
"Br",
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[
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| 2
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[
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{
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}
| 14
|
BiBr3
|
general_inorganic
| false
| null | 2.8826
| 0
| -1.172513
| false
|
[
"halide"
] | null |
mp-29147
|
[
"Cl",
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| 2
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{
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}
| 14
|
MoCl5
|
hard_negative
| false
| null | 0
| 0.019491
| -0.916417
| true
|
[
"halide",
"metallic"
] | null |
mp-29179
|
[
"Cl",
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[
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| 2
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{
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}
| 14
|
SnCl2
|
general_inorganic
| false
| null | 3.1002
| 0
| -1.055039
| false
|
[
"halide"
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mp-29281
|
[
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| 2
|
[
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| 14
|
Sb7F29
|
general_inorganic
| false
| null | 3.7106
| 0
| -2.64493
| false
|
[
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mp-29502
|
[
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{
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| 14
|
Al2Te3
|
general_inorganic
| false
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| 0
| -0.559025
| false
| null | null |
mp-29504
|
[
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[
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}
| 14
|
ClF
|
general_inorganic
| false
| null | 2.0897
| 0.071231
| -0.340964
| false
|
[
"halide"
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mp-29657
|
[
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| 14
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NaGe
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general_inorganic
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mp-29767
|
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| 14
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Pt5Se4
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hard_negative
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[
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mp-29907
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[
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| 14
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Te4Pd9
|
hard_negative
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[
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mp-30086
|
[
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| 14
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GeCl4
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general_inorganic
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mp-30092
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[
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| 14
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TiCl4
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mp-30233
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0.2639999985694885,
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0.23816700279712677,
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[
0.050533998757600784,
0.7652680277824402,
0.8272560238838196
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] |
{
"a": 6.854836940765381,
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"c": 32.12448501586914,
"alpha": 90,
"beta": 101.26664733886719,
"gamma": 90
}
| 14
|
Mo5O14
|
hard_negative
| false
| null | 0
| 0.005691
| -1.935371
| true
|
[
"oxide",
"metallic"
] | null |
mp-30590
|
[
"Cu",
"La"
] |
[
57,
57,
57,
57,
29,
29,
29,
29,
29,
29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28
| 2
|
[
[
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0.26217469573020935
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0.7326378226280212,
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0.9911506772041321,
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0.5008161067962646,
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0.2366684228181839,
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0.2366684228181839,
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0.7499620318412781,
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0.09704279154539108
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[
0.2500379681587219,
0.015945209190249443,
0.4029572010040283
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] |
{
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"c": 8.094797134399414,
"alpha": 90,
"beta": 92.857421875,
"gamma": 90
}
| 14
|
LaCu6
|
hard_negative
| false
| null | 0
| 0.011282
| -0.114438
| true
|
[
"metallic"
] | null |
mp-30930
|
[
"Al",
"I"
] |
[
13,
13,
13,
13,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
[
0.1909494698047638,
0.003639979986473918,
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[
0.8090505003929138,
0.5036399960517883,
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0.8090505003929138,
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0.11347754299640656
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[
0.0013041100464761257,
0.7214431762695312,
0.38652247190475464
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] |
{
"a": 9.85190486907959,
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"c": 12.263609886169434,
"alpha": 90,
"beta": 107.99967956542969,
"gamma": 90
}
| 14
|
AlI3
|
general_inorganic
| false
| null | 3.2639
| 0
| -0.955214
| false
|
[
"halide"
] | null |
mp-30953
|
[
"Ga",
"Br"
] |
[
31,
31,
31,
31,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16
| 2
|
[
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[
0.00011231999815208837,
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] |
{
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"alpha": 90,
"beta": 107.76302337646484,
"gamma": 90
}
| 14
|
GaBr3
|
general_inorganic
| false
| null | 3.3559
| 0
| -1.237541
| false
|
[
"halide"
] | null |
mp-30954
|
[
"Ga",
"I"
] |
[
31,
31,
31,
31,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
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0.11494456976652145
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[
0.0013076700270175934,
0.7225343585014343,
0.38505542278289795
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 14
|
GaI3
|
general_inorganic
| false
| null | 2.3721
| 0
| -0.784129
| false
|
[
"halide"
] | null |
mp-30967
|
[
"Co",
"Tb"
] |
[
65,
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27,
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] | 38
| 2
|
[
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{
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"gamma": 90
}
| 14
|
Tb12Co7
|
hard_negative
| false
| null | 0
| 0
| -0.148821
| true
|
[
"metallic"
] | null |
mp-30969
|
[
"Co",
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[
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27,
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] | 38
| 2
|
[
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{
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}
| 14
|
Ho12Co7
|
hard_negative
| false
| null | 0
| 0
| -0.175436
| true
|
[
"metallic"
] | null |
mp-30970
|
[
"Co",
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[
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{
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}
| 14
|
Er12Co7
|
hard_negative
| false
| null | 0
| 0
| -0.202082
| true
|
[
"metallic"
] | null |
mp-31000
|
[
"N",
"O"
] |
[
7,
7,
7,
7,
8,
8,
8,
8
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| 2
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[
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{
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}
| 14
|
NO
|
hard_negative
| false
| null | 0
| 0.545235
| 0.030971
| true
|
[
"oxide",
"metallic"
] | null |
mp-31104
|
[
"K",
"Bi"
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[
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{
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}
| 14
|
KBi
|
general_inorganic
| false
| null | 0.4308
| 0
| -0.475921
| false
| null | null |
mp-31105
|
[
"Rb",
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[
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] |
{
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}
| 14
|
RbBi
|
general_inorganic
| false
| null | 0.3862
| 0
| -0.34144
| false
| null | null |
mp-31487
|
[
"Nb",
"I"
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[
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53,
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] | 24
| 2
|
[
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{
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}
| 14
|
NbI5
|
general_inorganic
| false
| null | 0.6072
| 0.016003
| -0.731133
| false
|
[
"halide"
] | null |
mp-32667
|
[
"O",
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[
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8,
8,
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8,
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] | 18
| 2
|
[
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[
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] |
{
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}
| 14
|
SiO2
|
general_inorganic
| false
| null | 5.3845
| 0.246879
| -3.025953
| false
|
[
"oxide",
"silicate"
] | null |
mp-32861
|
[
"Se",
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[
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 22
| 2
|
[
[
0.2578035295009613,
0.986195981502533,
0.2510853111743927
],
[
0.7421965003013611,
0.013804029673337936,
0.7489146590232849
],
[
0.5,
0,
0
],
[
0.7421965003013611,
0.48619598150253296,
0.2489146739244461
],
[
0.2578035295009613,
0.513804018497467,
0.7510853409767151
],
[
0.5,
0.5,
0.5
],
[
0.19193512201309204,
0.1222686693072319,
0.8081263899803162
],
[
0.6900601387023926,
0.1083388701081276,
0.30944374203681946
],
[
0.17432190477848053,
0.10937900096178055,
0.05964554101228714
],
[
0.6717281937599182,
0.11839103698730469,
0.5562452673912048
],
[
0.6717281937599182,
0.3816089630126953,
0.05624527856707573
],
[
0.6900601387023926,
0.391661137342453,
0.8094437122344971
],
[
0.17432190477848053,
0.39062100648880005,
0.5596455335617065
],
[
0.19193512201309204,
0.3777313232421875,
0.30812638998031616
],
[
0.3099398612976074,
0.6083388924598694,
0.19055627286434174
],
[
0.3282718062400818,
0.6183910369873047,
0.9437547326087952
],
[
0.8256781101226807,
0.6093789935112,
0.44035446643829346
],
[
0.808064877986908,
0.6222686767578125,
0.6918736100196838
],
[
0.8256781101226807,
0.8906210064888,
0.9403544664382935
],
[
0.808064877986908,
0.8777313232421875,
0.19187362492084503
],
[
0.3099398612976074,
0.8916611075401306,
0.6905562877655029
],
[
0.3282718062400818,
0.8816089630126953,
0.44375473260879517
]
] |
{
"a": 6.013508319854736,
"b": 6.013237953186035,
"c": 13.410257339477539,
"alpha": 90,
"beta": 115.91468811035156,
"gamma": 90
}
| 14
|
Rh3Se8
|
hard_negative
| false
| null | 0
| 0.001651
| -0.453349
| true
|
[
"metallic"
] | null |
mp-32967
|
[
"Zr",
"Sb"
] |
[
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,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 44
| 2
|
[
[
0.6043056845664978,
0.9394137263298035,
0.1595626026391983
],
[
0.6043056845664978,
0.5605862736701965,
0.6595625877380371
],
[
0.3395351767539978,
0.26250240206718445,
0.017460089176893234
],
[
0.9861839413642883,
0.29419904947280884,
0.07003791630268097
],
[
0.3533025085926056,
0.722909688949585,
0.17207325994968414
],
[
0.9886049628257751,
0.07866170257329941,
0.28927847743034363
],
[
0.3649948537349701,
0.9413995146751404,
0.36513280868530273
],
[
0.7977575063705444,
0.0005529099726118147,
0.9452131390571594
],
[
0.3395351767539978,
0.23749758303165436,
0.5174601078033447
],
[
0.9861839413642883,
0.20580095052719116,
0.5700379014015198
],
[
0.3533025085926056,
0.777090311050415,
0.672073245048523
],
[
0.9886049628257751,
0.42133828997612,
0.789278507232666
],
[
0.3649948537349701,
0.5586004853248596,
0.8651328086853027
],
[
0.7977575063705444,
0.4994470775127411,
0.4452131688594818
],
[
0.20224247872829437,
0.5005528926849365,
0.5547868609428406
],
[
0.6350051760673523,
0.4413995146751404,
0.13486720621585846
],
[
0.011395060457289219,
0.5786616802215576,
0.21072150766849518
],
[
0.646697461605072,
0.22290967404842377,
0.32792672514915466
],
[
0.013816050253808498,
0.7941990494728088,
0.42996206879615784
],
[
0.6604648232460022,
0.7625024318695068,
0.48253992199897766
],
[
0.20224247872829437,
0.9994471073150635,
0.054786838591098785
],
[
0.6350051760673523,
0.05860048905014992,
0.6348671913146973
],
[
0.011395060457289219,
0.9213383197784424,
0.710721492767334
],
[
0.646697461605072,
0.2770903408527374,
0.827926754951477
],
[
0.013816050253808498,
0.7058009505271912,
0.9299620985984802
],
[
0.6604648232460022,
0.7374975681304932,
0.9825398921966553
],
[
0.3956942856311798,
0.4394136965274811,
0.3404373824596405
],
[
0.3956942856311798,
0.06058628857135773,
0.8404374122619629
],
[
0.714030921459198,
0.6826225519180298,
0.24871763586997986
],
[
0.714030921459198,
0.8173774480819702,
0.7487176060676575
],
[
0.98814857006073,
0.34645116329193115,
0.3390175700187683
],
[
0.22645434737205505,
0.49258530139923096,
0.061522629112005234
],
[
0.32074469327926636,
0.6763805150985718,
0.4216929078102112
],
[
0.98814857006073,
0.15354883670806885,
0.8390175700187683
],
[
0.22645434737205505,
0.007414690218865871,
0.5615226030349731
],
[
0.6792553067207336,
0.17638051509857178,
0.07830709218978882
],
[
0.32074469327926636,
0.8236194849014282,
0.9216929078102112
],
[
0.7735456228256226,
0.992585301399231,
0.43847736716270447
],
[
0.6792553067207336,
0.3236194849014282,
0.5783070921897888
],
[
0.7735456228256226,
0.507414698600769,
0.9384773969650269
],
[
0.285969078540802,
0.18262255191802979,
0.25128236413002014
],
[
0.285969078540802,
0.3173774480819702,
0.7512823939323425
],
[
0.011851419694721699,
0.8464511632919312,
0.1609824150800705
],
[
0.011851419694721699,
0.6535488367080688,
0.6609824299812317
]
] |
{
"a": 8.529393196105957,
"b": 11.228745460510254,
"c": 11.164188385009766,
"alpha": 90,
"beta": 111.77391052246094,
"gamma": 90
}
| 14
|
Zr7Sb4
|
hard_negative
| false
| null | 0
| 0.000783
| -0.765011
| true
|
[
"metallic"
] | null |
mp-33137
|
[
"O",
"Tc"
] |
[
43,
43,
43,
43,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.7650538682937622,
0.49465787410736084,
0.780149519443512
],
[
0.234946146607399,
0.9946578741073608,
0.719850480556488
],
[
0.7650538682937622,
0.005342130083590746,
0.28014954924583435
],
[
0.234946146607399,
0.5053421258926392,
0.21985046565532684
],
[
0.8916507959365845,
0.7887098789215088,
0.6222423315048218
],
[
0.10834921151399612,
0.2887098491191864,
0.8777576684951782
],
[
0.6046583652496338,
0.19114460051059723,
0.9096170663833618
],
[
0.6046583652496338,
0.30885541439056396,
0.4096170663833618
],
[
0.3953416049480438,
0.691144585609436,
0.5903829336166382
],
[
0.8916507959365845,
0.7112901210784912,
0.12224231660366058
],
[
0.3953416049480438,
0.808855414390564,
0.09038291871547699
],
[
0.10834921151399612,
0.2112901508808136,
0.3777576684951782
]
] |
{
"a": 5.493454933166504,
"b": 4.789071083068848,
"c": 5.541836738586426,
"alpha": 90,
"beta": 118.50629425048828,
"gamma": 90
}
| 14
|
TcO2
|
hard_negative
| false
| null | 0
| 0
| -1.883365
| true
|
[
"oxide",
"metallic"
] | null |
mp-352
|
[
"O",
"Hf"
] |
[
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.7238641977310181,
0.5419353246688843,
0.2920926809310913
],
[
0.27613577246665955,
0.04193532094359398,
0.20790733397006989
],
[
0.27613577246665955,
0.4580646753311157,
0.7079073190689087
],
[
0.7238641977310181,
0.9580646753311157,
0.7920926809310913
],
[
0.5520021915435791,
0.25747406482696533,
0.02142200991511345
],
[
0.4479978084564209,
0.7574740648269653,
0.47857800126075745
],
[
0.4479978084564209,
0.7425259351730347,
0.9785779714584351
],
[
0.5520021915435791,
0.24252595007419586,
0.5214220285415649
],
[
0.9316391944885254,
0.6692411303520203,
0.6537472009658813
],
[
0.06836078315973282,
0.16924111545085907,
0.8462527990341187
],
[
0.06836078315973282,
0.33075886964797974,
0.34625276923179626
],
[
0.9316391944885254,
0.8307588696479797,
0.15374721586704254
]
] |
{
"a": 5.094174861907959,
"b": 5.150644779205322,
"c": 5.276210308074951,
"alpha": 90,
"beta": 99.55883026123047,
"gamma": 90
}
| 14
|
HfO2
|
general_inorganic
| false
| null | 4.0165
| 0
| -4.019811
| false
|
[
"oxide"
] | null |
mp-384
|
[
"Mg",
"P"
] |
[
12,
12,
15,
15,
15,
15,
15,
15,
15,
15
] | 10
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.25455376505851746,
0.29378223419189453,
0.25375622510910034
],
[
0.7454462051391602,
0.7937822341918945,
0.24624377489089966
],
[
0.7454462051391602,
0.7062177658081055,
0.7462437748908997
],
[
0.25455376505851746,
0.20621778070926666,
0.7537562251091003
],
[
0.3977724015712738,
0.8922088146209717,
0.5997537970542908
],
[
0.6022276282310486,
0.3922087848186493,
0.9002462029457092
],
[
0.6022276282310486,
0.10779120773077011,
0.4002462327480316
],
[
0.3977724015712738,
0.6077911853790283,
0.09975378215312958
]
] |
{
"a": 5.169770240783691,
"b": 5.1030659675598145,
"c": 7.54610013961792,
"alpha": 90,
"beta": 98.73307037353516,
"gamma": 90
}
| 14
|
MgP4
|
general_inorganic
| false
| null | 0.7289
| 0
| -0.298333
| false
| null | null |
mp-415
|
[
"N",
"Ir"
] |
[
77,
77,
77,
77,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.7668439745903015,
0.5002760291099548,
0.27923500537872314
],
[
0.2331559956073761,
0.00027600000612437725,
0.22076499462127686
],
[
0.2331559956073761,
0.49972400069236755,
0.7207649946212769
],
[
0.7668439745903015,
0.9997239708900452,
0.7792350053787231
],
[
0.6753929853439331,
0.08638499677181244,
0.3408080041408539
],
[
0.3246070146560669,
0.5863850116729736,
0.15919199585914612
],
[
0.3246070146560669,
0.9136149883270264,
0.6591920256614685
],
[
0.6753929853439331,
0.41361498832702637,
0.8408079743385315
],
[
0.8143069744110107,
0.5973439812660217,
0.7005680203437805
],
[
0.18569299578666687,
0.09734400361776352,
0.7994319796562195
],
[
0.18569299578666687,
0.4026559889316559,
0.29943200945854187
],
[
0.8143069744110107,
0.9026560187339783,
0.20056800544261932
]
] |
{
"a": 4.879075050354004,
"b": 4.933213233947754,
"c": 4.917482376098633,
"alpha": 90,
"beta": 107.938232421875,
"gamma": 90
}
| 14
|
IrN2
|
general_inorganic
| false
| null | 0.32
| 0.165178
| 0.165178
| false
| null | null |
mp-430
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.7225647568702698,
0.5528083443641663,
0.2868517339229584
],
[
0.2774352729320526,
0.052808359265327454,
0.21314826607704163
],
[
0.2774352729320526,
0.44719162583351135,
0.713148295879364
],
[
0.7225647568702698,
0.9471916556358337,
0.786851704120636
],
[
0.5546389818191528,
0.25763174891471863,
0.03322814032435417
],
[
0.4453609883785248,
0.7576317191123962,
0.4667718708515167
],
[
0.4453609883785248,
0.7423682808876038,
0.9667718410491943
],
[
0.5546389818191528,
0.24236826598644257,
0.5332281589508057
],
[
0.9361617565155029,
0.6769655346870422,
0.6484432816505432
],
[
0.06383822113275528,
0.17696551978588104,
0.8515567183494568
],
[
0.06383822113275528,
0.32303446531295776,
0.3515567481517792
],
[
0.9361617565155029,
0.8230344653129578,
0.14844326674938202
]
] |
{
"a": 4.812699794769287,
"b": 4.871884346008301,
"c": 5.040995121002197,
"alpha": 90,
"beta": 99.85606384277344,
"gamma": 90
}
| 14
|
TiO2
|
general_inorganic
| false
| null | 2.2317
| 0.039484
| -3.468572
| false
|
[
"oxide"
] | null |
mp-504825
|
[
"Cl",
"Se"
] |
[
34,
34,
34,
34,
34,
34,
34,
34,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.9270138740539551,
0.8613412380218506,
0.6074581742286682
],
[
0.5729861259460449,
0.3613412380218506,
0.3925418257713318
],
[
0.6914695501327515,
0.5464314818382263,
0.7929204702377319
],
[
0.8085304498672485,
0.04643150046467781,
0.20707951486110687
],
[
0.4270138740539551,
0.6386587619781494,
0.6074581742286682
],
[
0.30853044986724854,
0.4535684883594513,
0.20707951486110687
],
[
0.07298611849546432,
0.13865874707698822,
0.3925418257713318
],
[
0.19146956503391266,
0.9535685181617737,
0.7929204702377319
],
[
0.6296777129173279,
0.6472504138946533,
0.3451329469680786
],
[
0.12967771291732788,
0.8527495861053467,
0.3451329469680786
],
[
0.5002956390380859,
0.14201529324054718,
0.057382289320230484
],
[
0.00029565999284386635,
0.357984721660614,
0.057382289320230484
],
[
0.9997043609619141,
0.642015278339386,
0.9426177144050598
],
[
0.8703222870826721,
0.14725041389465332,
0.6548670530319214
],
[
0.3703222870826721,
0.3527495861053467,
0.6548670530319214
],
[
0.4997043311595917,
0.857984721660614,
0.9426177144050598
]
] |
{
"a": 4.9554829597473145,
"b": 14.179389953613281,
"c": 7.282530307769775,
"alpha": 90,
"beta": 95.31040954589844,
"gamma": 90
}
| 14
|
SeCl
|
general_inorganic
| false
| null | 2.1951
| 0.019181
| -0.19946
| false
|
[
"halide"
] | null |
mp-504902
|
[
"Si",
"Br"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 60
| 2
|
[
[
0.9474040269851685,
0.16937699913978577,
0.040024999529123306
],
[
0.053233999758958817,
0.8196399807929993,
0.46387699246406555
],
[
0.2920289933681488,
0.627331018447876,
0.5224080085754395
],
[
0.053233999758958817,
0.6803600192070007,
0.9638770222663879
],
[
0.9467660188674927,
0.31964001059532166,
0.03612300008535385
],
[
0.05259599909186363,
0.6693770289421082,
0.459975004196167
],
[
0.5728279948234558,
0.24686799943447113,
0.4272480010986328
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| 14
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SiBr2
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mp-524
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Ba3As14
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mp-540622
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RhF5
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mp-540625
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| 14
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CrTe3
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mp-541053
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[
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| 14
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SiI2
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general_inorganic
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[
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mp-541341
|
[
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| 14
|
PtF5
|
hard_negative
| false
| null | 0
| 0.00427
| -1.240685
| true
|
[
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mp-541610
|
[
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{
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| 14
|
GeBr2
|
general_inorganic
| false
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| 0
| -0.927985
| false
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[
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mp-542570
|
[
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mp-542604
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| 14
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SeN
|
general_inorganic
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mp-542738
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| 14
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SN
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[
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mp-554340
|
[
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[
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| 14
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CrF2
|
hard_negative
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[
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mp-554799
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| 14
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VF4
|
general_inorganic
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[
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mp-555096
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| 14
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PrS2
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general_inorganic
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[
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mp-556425
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[
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| 14
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SbF4
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mp-556654
|
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| 14
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mp-556882
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mp-558149
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mp-558247
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0.8083001971244812,
0.5644456148147583
],
[
0.003886600024998188,
0.27451103925704956,
0.16848236322402954
],
[
0.2808564305305481,
0.1916998028755188,
0.4355543851852417
],
[
0.2937319576740265,
0.6410443186759949,
0.7069538831710815
],
[
0.9961134195327759,
0.7254889607429504,
0.8315176367759705
],
[
0.7062680125236511,
0.14104433357715607,
0.7930461168289185
],
[
0.003886600024998188,
0.22548896074295044,
0.6684823632240295
],
[
0.2808564305305481,
0.3083001971244812,
0.9355543851852417
],
[
0.9961134195327759,
0.7745110392570496,
0.33151763677597046
]
] |
{
"a": 6.1389336585998535,
"b": 4.061139106750488,
"c": 9.085302352905273,
"alpha": 90,
"beta": 109.66191864013672,
"gamma": 90
}
| 14
|
SO3
|
general_inorganic
| false
| null | 5.1612
| 0
| -1.580818
| false
|
[
"oxide",
"sulfide"
] | null |
mp-562001
|
[
"O",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56
| 2
|
[
[
0.2200540006160736,
0.6141560077667236,
0.8230599761009216
],
[
0.934054970741272,
0.3031420111656189,
0.06820599734783173
],
[
0.6840670108795166,
0.23681500554084778,
0.5310570001602173
],
[
0.43584200739860535,
0.4296880066394806,
0.8822100162506104
],
[
0.8487110137939453,
0.17071400582790375,
0.8491140007972717
],
[
0.7799460291862488,
0.11415600031614304,
0.6769400238990784
],
[
0.7611290216445923,
0.919090986251831,
0.331030011177063
],
[
0.8383709788322449,
0.8953080177307129,
0.04597099870443344
],
[
0.3032500147819519,
0.5192779898643494,
0.3409070074558258
],
[
0.564158022403717,
0.5703120231628418,
0.11778999865055084
],
[
0.8383709788322449,
0.6046919822692871,
0.5459709763526917
],
[
0.6840670108795166,
0.2631849944591522,
0.031057000160217285
],
[
0.06594499945640564,
0.6968579888343811,
0.9317939877510071
],
[
0.3159329891204834,
0.7368149757385254,
0.9689429998397827
],
[
0.06594499945640564,
0.8031420111656189,
0.4317939877510071
],
[
0.5258499979972839,
0.8327379822731018,
0.9014580249786377
],
[
0.16162900626659393,
0.3953079879283905,
0.45402899384498596
],
[
0.6967499852180481,
0.48072201013565063,
0.6590930223464966
],
[
0.09139300137758255,
0.9424570202827454,
0.7832480072975159
],
[
0.7799460291862488,
0.38584399223327637,
0.17693999409675598
],
[
0.15128900110721588,
0.8292859792709351,
0.15088599920272827
],
[
0.5258499979972839,
0.6672620177268982,
0.4014579951763153
],
[
0.934054970741272,
0.1968580037355423,
0.5682060122489929
],
[
0.3159329891204834,
0.7631850242614746,
0.4689429998397827
],
[
0.908607006072998,
0.05754299834370613,
0.21675199270248413
],
[
0.16162900626659393,
0.1046919971704483,
0.9540290236473083
],
[
0.6199749708175659,
0.27981600165367126,
0.2565779983997345
],
[
0.47415000200271606,
0.3327380120754242,
0.5985419750213623
],
[
0.2388709932565689,
0.08090899884700775,
0.668969988822937
],
[
0.43584200739860535,
0.0703120008111,
0.38220998644828796
],
[
0.8487110137939453,
0.32928600907325745,
0.34911400079727173
],
[
0.2200540006160736,
0.8858439922332764,
0.323060005903244
],
[
0.15128900110721588,
0.6707140207290649,
0.6508859992027283
],
[
0.908607006072998,
0.442456990480423,
0.7167519927024841
],
[
0.3800249993801117,
0.7201840281486511,
0.7434219717979431
],
[
0.47415000200271606,
0.167262002825737,
0.0985419973731041
],
[
0.3032500147819519,
0.9807220101356506,
0.8409069776535034
],
[
0.6967499852180481,
0.01927799917757511,
0.1590930074453354
],
[
0.6199749708175659,
0.22018399834632874,
0.7565780282020569
],
[
0.3800249993801117,
0.7798159718513489,
0.2434220016002655
],
[
0.564158022403717,
0.9296879768371582,
0.6177899837493896
],
[
0.09139300137758255,
0.5575429797172546,
0.28324800729751587
],
[
0.2388709932565689,
0.41909098625183105,
0.1689700037240982
],
[
0.7611290216445923,
0.580909013748169,
0.831030011177063
],
[
0.7763779759407043,
0.15843799710273743,
0.2641960084438324
],
[
0.3833349943161011,
0.795333981513977,
0.36538800597190857
],
[
0.8203849792480469,
0.3547210097312927,
0.6048640012741089
],
[
0.8203849792480469,
0.14527900516986847,
0.10486400127410889
],
[
0.3833349943161011,
0.704666018486023,
0.8653879761695862
],
[
0.6166650056838989,
0.20466600358486176,
0.6346120238304138
],
[
0.7763779759407043,
0.3415620028972626,
0.76419597864151
],
[
0.17961500585079193,
0.6452789902687073,
0.3951359987258911
],
[
0.22362199425697327,
0.8415619730949402,
0.73580402135849
],
[
0.17961500585079193,
0.8547210097312927,
0.8951359987258911
],
[
0.22362199425697327,
0.6584380269050598,
0.2358040064573288
],
[
0.6166650056838989,
0.29533401131629944,
0.13461199402809143
]
] |
{
"a": 17.827119827270508,
"b": 9.349774360656738,
"c": 24.333234786987305,
"alpha": 90,
"beta": 100.2000961303711,
"gamma": 90
}
| 14
|
Cs11O3
|
hard_negative
| false
| null | 0
| 0.005619
| -0.781879
| true
|
[
"oxide",
"metallic"
] | null |
mp-562412
|
[
"F",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22
| 2
|
[
[
0.7487323880195618,
0.31495484709739685,
0.024164339527487755
],
[
0.2512676417827606,
0.6850451827049255,
0.9758356809616089
],
[
0.2512676417827606,
0.8149548172950745,
0.4758356511592865
],
[
0.7487323880195618,
0.18504515290260315,
0.5241643190383911
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.9651111364364624,
0.9084228873252869,
0.16809487342834473
],
[
0.5545600652694702,
0.7172451019287109,
0.7672690153121948
],
[
0.034888871014118195,
0.09157711267471313,
0.8319051265716553
],
[
0.9651111364364624,
0.5915771126747131,
0.6680948734283447
],
[
0.41285109519958496,
0.533681333065033,
0.16129611432552338
],
[
0.9179829359054565,
0.3322826623916626,
0.711977481842041
],
[
0.08201704174280167,
0.6677173376083374,
0.288022518157959
],
[
0.4454399645328522,
0.28275489807128906,
0.23273096978664398
],
[
0.9179829359054565,
0.1677173525094986,
0.21197748184204102
],
[
0.5545600652694702,
0.7827548980712891,
0.2672690153121948
],
[
0.587148904800415,
0.033681340515613556,
0.3387039005756378
],
[
0.587148904800415,
0.46631866693496704,
0.8387038707733154
],
[
0.4454399645328522,
0.21724510192871094,
0.7327309846878052
],
[
0.41285109519958496,
0.966318666934967,
0.6612961292266846
],
[
0.034888871014118195,
0.40842288732528687,
0.3319051265716553
],
[
0.08201704174280167,
0.8322826623916626,
0.788022518157959
]
] |
{
"a": 4.906407833099365,
"b": 11.112372398376465,
"c": 6.907390117645264,
"alpha": 90,
"beta": 128.61395263671875,
"gamma": 90
}
| 14
|
Ag3F8
|
general_inorganic
| false
| null | 0.3069
| 0
| -1.198028
| false
|
[
"halide"
] | null |
mp-567201
|
[
"Cu",
"Pr"
] |
[
59,
59,
59,
59,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28
| 2
|
[
[
0.7413988709449768,
0.06330352276563644,
0.2384510636329651
],
[
0.2586011290550232,
0.936696469783783,
0.7615489363670349
],
[
0.7413988709449768,
0.43669646978378296,
0.7384510636329651
],
[
0.2586011290550232,
0.563303530216217,
0.2615489363670349
],
[
0.7496518492698669,
0.5160711407661438,
0.09905508160591125
],
[
0.9951108694076538,
0.3114171624183655,
0.06294377148151398
],
[
0.23988763988018036,
0.6425403356552124,
0.6499626636505127
],
[
0.23988763988018036,
0.8574596643447876,
0.14996269345283508
],
[
0.2503468990325928,
0.2448347955942154,
0.8182973861694336
],
[
0.7496531009674072,
0.7448347806930542,
0.6817026138305664
],
[
0.00488911010324955,
0.8114171624183655,
0.4370562434196472
],
[
0.7601123452186584,
0.3574596345424652,
0.3500373065471649
],
[
0.9951108694076538,
0.18858285248279572,
0.5629437565803528
],
[
0.2286764234304428,
0.09893844276666641,
0.06437648087739944
],
[
0.771323561668396,
0.5989384651184082,
0.43562352657318115
],
[
0.771323561668396,
0.9010615348815918,
0.9356235265731812
],
[
0.00488911010324955,
0.6885828375816345,
0.9370562434196472
],
[
0.5037849545478821,
0.30733346939086914,
0.06671355664730072
],
[
0.49621501564979553,
0.8073334693908691,
0.4332864284515381
],
[
0.7496531009674072,
0.7551652193069458,
0.18170258402824402
],
[
0.7496518492698669,
0.9839288592338562,
0.5990550518035889
],
[
0.25034815073013306,
0.4839288592338562,
0.9009449481964111
],
[
0.7601123452186584,
0.1425403654575348,
0.8500373363494873
],
[
0.2286764234304428,
0.4010615646839142,
0.5643764734268188
],
[
0.25034815073013306,
0.016071129590272903,
0.40094491839408875
],
[
0.5037849545478821,
0.19266651570796967,
0.5667135715484619
],
[
0.2503468990325928,
0.2551652193069458,
0.318297415971756
],
[
0.49621501564979553,
0.6926665306091309,
0.9332864284515381
]
] |
{
"a": 5.082051753997803,
"b": 10.050966262817383,
"c": 8.009612083435059,
"alpha": 90,
"beta": 91.42811584472656,
"gamma": 90
}
| 14
|
PrCu6
|
hard_negative
| false
| null | 0
| 0.010206
| -0.114351
| true
|
[
"metallic"
] | null |
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