mp_id
stringlengths 4
38
| elements
listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
int32 1
200
| num_elements
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10
| fractional_coords
listlengths 1
200
| lattice
dict | spacegroup_number
int32 0
230
| reduced_formula
stringlengths 1
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| tier
stringclasses 3
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bool 2
classes | num_li_atoms
int32 0
104
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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-1217149
|
[
"O",
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8,
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8,
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| 2
|
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}
| 12
|
Ti9O10
|
hard_negative
| false
| null | 0
| 0.244663
| -2.767368
| true
|
[
"oxide",
"metallic"
] | null |
mp-1217312
|
[
"Te",
"I"
] |
[
52,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | 10
| 2
|
[
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}
| 12
|
TeI4
|
general_inorganic
| false
| null | 0.1278
| 0.102036
| -0.323106
| false
|
[
"halide"
] | null |
mp-1217739
|
[
"Si",
"Tb"
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14,
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14,
14
] | 44
| 2
|
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{
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}
| 12
|
Tb4Si7
|
hard_negative
| false
| null | 0
| 0.009903
| -0.656159
| true
|
[
"metallic"
] | null |
mp-1217971
|
[
"H",
"Ta"
] |
[
73,
73,
73,
73,
1,
1
] | 6
| 2
|
[
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] |
{
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}
| 12
|
Ta2H
|
hard_negative
| false
| null | 0
| 0.069185
| -0.107646
| true
|
[
"metallic"
] | null |
mp-1218017
|
[
"S",
"Ta"
] |
[
73,
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16,
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| 2
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{
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}
| 12
|
Ta5S8
|
hard_negative
| false
| null | 0
| 0.0003
| -1.354511
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1218055
|
[
"S",
"Ta"
] |
[
73,
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] | 38
| 2
|
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] |
{
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}
| 12
|
Ta7S12
|
hard_negative
| false
| null | 0
| 0
| -1.38001
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1218065
|
[
"O",
"Ta"
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[
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73,
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] | 14
| 2
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{
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"alpha": 90,
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"gamma": 90
}
| 12
|
Ta6O
|
hard_negative
| false
| null | 0
| 0.03126
| -0.638053
| true
|
[
"oxide",
"metallic"
] | null |
mp-1218160
|
[
"O",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42
| 2
|
[
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0.25,
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{
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"alpha": 90,
"beta": 92.05792999267578,
"gamma": 90
}
| 12
|
Ta2O5
|
hard_negative
| false
| null | 0
| 0.173272
| -3.173291
| true
|
[
"oxide",
"metallic"
] | null |
mp-1219748
|
[
"Cl",
"Pt"
] |
[
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
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0.10700348764657974,
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{
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"alpha": 90,
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"gamma": 90
}
| 12
|
PtCl2
|
general_inorganic
| false
| null | 1.0515
| 0.049023
| -0.426041
| false
|
[
"halide"
] | null |
mp-1219775
|
[
"In",
"Pu"
] |
[
94,
94,
49,
49
] | 4
| 2
|
[
[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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[
0.5,
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0
]
] |
{
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"c": 5.76812219619751,
"alpha": 90,
"beta": 107.20407104492188,
"gamma": 90
}
| 12
|
PuIn
|
hard_negative
| false
| null | 0
| 0.168848
| -0.287102
| true
|
[
"metallic"
] | null |
mp-1220085
|
[
"Ni",
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[
28,
28,
28,
28,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52
] | 14
| 2
|
[
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0.6240061521530151,
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{
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"gamma": 90
}
| 12
|
Ni3Te4
|
hard_negative
| false
| null | 0
| 0.01503
| -0.190352
| true
|
[
"metallic"
] | null |
mp-1220493
|
[
"Co",
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[
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60,
60,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 20
| 2
|
[
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{
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}
| 12
|
NdCo
|
hard_negative
| false
| null | 0
| 0.089131
| 0.074311
| true
|
[
"metallic"
] | null |
mp-1220830
|
[
"N",
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[
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41,
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41,
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7,
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| 2
|
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{
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}
| 12
|
Nb12N11
|
hard_negative
| false
| null | 0
| 0.162355
| -1.050016
| true
|
[
"metallic"
] | null |
mp-1221495
|
[
"Cl",
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[
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17,
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17,
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17,
17,
17,
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] | 32
| 2
|
[
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[
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] |
{
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}
| 12
|
MoCl3
|
general_inorganic
| false
| null | 0.2942
| 0.053137
| -0.98107
| false
|
[
"halide"
] | null |
mp-1221957
|
[
"Mg",
"In"
] |
[
12,
12,
49,
49
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.710643768310547,
"b": 3.5196139812469482,
"c": 5.136344909667969,
"alpha": 90,
"beta": 111.56978607177734,
"gamma": 90
}
| 12
|
MgIn
|
hard_negative
| false
| null | 0
| 0.03573
| -0.040283
| true
|
[
"metallic"
] | null |
mp-1223890
|
[
"In",
"Pb"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
82,
82
] | 10
| 2
|
[
[
0.4335592985153198,
0,
0.20923757553100586
],
[
0.7889090180397034,
0,
0.40324509143829346
],
[
0.21109096705913544,
0,
0.5967549085617065
],
[
0.5664407014846802,
0,
0.7907624244689941
],
[
0.9335592985153198,
0.5,
0.20923757553100586
],
[
0.28890904784202576,
0.5,
0.40324509143829346
],
[
0.7110909819602966,
0.5,
0.5967549085617065
],
[
0.06644070893526077,
0.5,
0.7907624244689941
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.736940383911133,
"b": 3.5027658939361572,
"c": 13.67786693572998,
"alpha": 90,
"beta": 91.89413452148438,
"gamma": 90
}
| 12
|
In4Pb
|
hard_negative
| false
| null | 0
| 0.008507
| 0.008507
| true
|
[
"metallic"
] | null |
mp-1223969
|
[
"Hg",
"Pb"
] |
[
80,
80,
82,
82,
82,
82
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6646569967269897,
0,
0.33200201392173767
],
[
0.33534300327301025,
0,
0.6679980158805847
],
[
0.16465699672698975,
0.5,
0.33200201392173767
],
[
0.8353430032730103,
0.5,
0.6679980158805847
]
] |
{
"a": 6.01538610458374,
"b": 3.6139938831329346,
"c": 8.56737995147705,
"alpha": 90,
"beta": 97.17145538330078,
"gamma": 90
}
| 12
|
HgPb2
|
hard_negative
| false
| null | 0
| 0.033001
| 0.033001
| true
|
[
"metallic"
] | null |
mp-1223990
|
[
"In",
"Bi"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
83,
83
] | 10
| 2
|
[
[
0.40189701318740845,
0,
0.20364199578762054
],
[
0.799439013004303,
0,
0.4007459878921509
],
[
0.20056100189685822,
0,
0.5992540121078491
],
[
0.5981029868125916,
0,
0.7963579893112183
],
[
0.9018970131874084,
0.5,
0.20364199578762054
],
[
0.299439013004303,
0.5,
0.4007459878921509
],
[
0.700560986995697,
0.5,
0.5992540121078491
],
[
0.09810300171375275,
0.5,
0.7963579893112183
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.45304012298584,
"b": 3.5554239749908447,
"c": 14.893697738647461,
"alpha": 90,
"beta": 90.3077392578125,
"gamma": 90
}
| 12
|
In4Bi
|
hard_negative
| false
| null | 0
| 0.069002
| 0.040367
| true
|
[
"metallic"
] | null |
mp-1224025
|
[
"In",
"Sn"
] |
[
49,
49,
49,
49,
49,
49,
50,
50
] | 8
| 2
|
[
[
0.5016400218009949,
0,
0.25172099471092224
],
[
0,
0,
0.5
],
[
0.9983599781990051,
0.5,
0.7482789754867554
],
[
0.0016400000313296914,
0.5,
0.25172099471092224
],
[
0.5,
0.5,
0.5
],
[
0.4983600080013275,
0,
0.7482789754867554
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.358573913574219,
"b": 3.750943899154663,
"c": 11.19051742553711,
"alpha": 90,
"beta": 103.83916473388672,
"gamma": 90
}
| 12
|
In3Sn
|
hard_negative
| false
| null | 0
| 0.038564
| 0.038564
| true
|
[
"metallic"
] | null |
mp-1224313
|
[
"Cu",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 40
| 2
|
[
[
0.1244179978966713,
0,
0.7371690273284912
],
[
0.13391350209712982,
0.5,
0.25601300597190857
],
[
0.8755819797515869,
0,
0.2628310024738312
],
[
0.36608651280403137,
0,
0.7439870238304138
],
[
0.17124900221824646,
0.5,
0.5220350027084351
],
[
0.17711800336837769,
0,
0.018595000728964806
],
[
0.32875099778175354,
0,
0.47796499729156494
],
[
0.3228819966316223,
0.5,
0.9814050197601318
],
[
0.5,
0,
0
],
[
0.6244180202484131,
0.5,
0.7371690273284912
],
[
0.633913516998291,
0,
0.25601300597190857
],
[
0.3755820095539093,
0.5,
0.2628310024738312
],
[
0.866086483001709,
0.5,
0.7439870238304138
],
[
0.6712489724159241,
0,
0.5220350027084351
],
[
0.6771180033683777,
0.5,
0.018595000728964806
],
[
0.8287510275840759,
0.5,
0.47796499729156494
],
[
0.8228819966316223,
0,
0.9814050197601318
],
[
0,
0.5,
0
],
[
0.9754415154457092,
0.5,
0.3650200068950653
],
[
0.4744575023651123,
0.5,
0.8578799962997437
],
[
0.024558499455451965,
0.5,
0.6349800229072571
],
[
0.5255424976348877,
0.5,
0.14212000370025635
],
[
0.2494014948606491,
0,
0.2501719892024994
],
[
0.2505984902381897,
0.5,
0.7498279809951782
],
[
0,
0,
0.5
],
[
0.3936825096607208,
0.5,
0.633167028427124
],
[
0.3918994963169098,
0,
0.14255300164222717
],
[
0.10631749778985977,
0,
0.36683300137519836
],
[
0.10810050368309021,
0.5,
0.8574470281600952
],
[
0.47544148564338684,
0,
0.3650200068950653
],
[
0.9744575023651123,
0,
0.8578799962997437
],
[
0.5245584845542908,
0,
0.6349800229072571
],
[
0.025542499497532845,
0,
0.14212000370025635
],
[
0.7494015097618103,
0.5,
0.2501719892024994
],
[
0.7505984902381897,
0,
0.7498279809951782
],
[
0.5,
0.5,
0.5
],
[
0.8936824798583984,
0,
0.633167028427124
],
[
0.8918995261192322,
0.5,
0.14255300164222717
],
[
0.6063175201416016,
0.5,
0.36683300137519836
],
[
0.6081004738807678,
0,
0.8574470281600952
]
] |
{
"a": 12.916365623474121,
"b": 4.542175769805908,
"c": 12.52577018737793,
"alpha": 90,
"beta": 110.51299285888672,
"gamma": 90
}
| 12
|
In9Cu11
|
hard_negative
| false
| null | 0
| 0.024957
| -0.016017
| true
|
[
"metallic"
] | null |
mp-1224390
|
[
"Hf",
"Au"
] |
[
72,
72,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 20
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.7016564607620239,
0,
0.09868402034044266
],
[
0.7027709484100342,
0.5,
0.5969484448432922
],
[
0.7972290515899658,
0,
0.40305155515670776
],
[
0.7983435392379761,
0.5,
0.9013159871101379
],
[
0.8999349474906921,
0.5,
0.20270921289920807
],
[
0.9083321690559387,
0,
0.697721540927887
],
[
0.5916678309440613,
0.5,
0.30227842926979065
],
[
0.6000650525093079,
0,
0.7972908020019531
],
[
0.5,
0.5,
0
],
[
0.20165647566318512,
0.5,
0.09868402034044266
],
[
0.20277093350887299,
0,
0.5969484448432922
],
[
0.2972290813922882,
0.5,
0.40305155515670776
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[
0.2983435094356537,
0,
0.9013159871101379
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[
0.39993494749069214,
0,
0.20270921289920807
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[
0.4083321690559387,
0.5,
0.697721540927887
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[
0.09166783094406128,
0,
0.30227842926979065
],
[
0.10006505995988846,
0.5,
0.7972908020019531
]
] |
{
"a": 9.26047420501709,
"b": 4.082823276519775,
"c": 9.400627136230469,
"alpha": 90,
"beta": 92.05839538574219,
"gamma": 90
}
| 12
|
HfAu9
|
hard_negative
| false
| null | 0
| 0
| -0.213183
| true
|
[
"metallic"
] | null |
mp-1225993
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0,
0.5,
0
],
[
0.6824579834938049,
0,
0.2448520064353943
],
[
0.3175419867038727,
0,
0.7551479935646057
],
[
0.18245799839496613,
0.5,
0.2448520064353943
],
[
0.8175420165061951,
0.5,
0.7551479935646057
]
] |
{
"a": 9.105901718139648,
"b": 5.929905891418457,
"c": 5.627894401550293,
"alpha": 90,
"beta": 90.57007598876953,
"gamma": 90
}
| 12
|
Cu2S
|
general_inorganic
| false
| null | 1.2158
| 0.061917
| -0.150157
| false
|
[
"sulfide"
] | null |
mp-1226358
|
[
"Cr",
"Se"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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
] | 68
| 2
|
[
[
0.050092000514268875,
0,
0.06684000045061111
],
[
0.1519079953432083,
0.5,
0.6724820137023926
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[
0.25213000178337097,
0,
0.27265599370002747
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[
0.35239100456237793,
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0.8726059794425964
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0.45287200808525085,
0,
0.46962499618530273
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0.04712799936532974,
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0.5303750038146973
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0.14760899543762207,
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0.24786999821662903,
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0.44990798830986023,
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0.9331600069999695
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0.09906700253486633,
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0.1999260038137436,
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0.19970600306987762
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[
0.3000740110874176,
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0.40093299746513367,
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0.6519079804420471,
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0.8523910045623779,
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0.5471280217170715,
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0.6476089954376221,
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0.7478700280189514,
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0.900933027267456,
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0.07429400086402893,
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0.2733680009841919,
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0.42489901185035706,
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0.4750320017337799,
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0.673442006111145,
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0.7733680009841919,
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0.8733850121498108,
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0.6266149878501892,
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[
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0.6243060231208801,
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[
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0.5751010179519653,
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[
0.6755080223083496,
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[
0.7756490111351013,
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[
0.8756939768791199,
0.5,
0.046339001506567
],
[
0.9750319719314575,
0,
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]
] |
{
"a": 59.616336822509766,
"b": 3.664259910583496,
"c": 6.370519161224365,
"alpha": 90,
"beta": 94.81339263916016,
"gamma": 90
}
| 12
|
Cr7Se10
|
general_inorganic
| false
| null | 0.1179
| 0.787789
| -0.006749
| false
| null | null |
mp-1227392
|
[
"Ca",
"Bi"
] |
[
20,
20,
20,
20,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 18
| 2
|
[
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0.5,
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0
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0.5,
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0
],
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| 12
|
Ca2Bi7
|
hard_negative
| false
| null | 0
| 0.202532
| -0.19956
| true
|
[
"metallic"
] | null |
mp-1228647
|
[
"B",
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[
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5,
5,
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5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | 20
| 2
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}
| 12
|
B3Ir2
|
hard_negative
| false
| null | 0
| 0.060853
| -0.111185
| true
|
[
"metallic"
] | null |
mp-1228799
|
[
"P",
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[
33,
33,
33,
33,
15,
15,
15,
15
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| 2
|
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}
| 12
|
AsP
|
general_inorganic
| false
| null | 0.4582
| 0.059072
| 0.059072
| false
| null | null |
mp-1228854
|
[
"Al",
"Ni"
] |
[
13,
13,
28,
28
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| 2
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[
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}
| 12
|
AlNi
|
hard_negative
| false
| null | 0
| 0.246659
| -0.438242
| true
|
[
"metallic"
] | null |
mp-1228956
|
[
"Al",
"Au"
] |
[
13,
13,
79,
79,
79,
79,
79,
79,
79,
79
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}
| 12
|
AlAu4
|
hard_negative
| false
| null | 0
| 0.071756
| -0.152589
| true
|
[
"metallic"
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mp-1232782
|
[
"N",
"Cr"
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[
24,
24,
24,
24,
7,
7,
7,
7
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| 2
|
[
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| 12
|
CrN
|
hard_negative
| false
| null | 0
| 0.04757
| -0.701617
| true
|
[
"metallic"
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mp-1235252
|
[
"Li",
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
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| 12
|
LiO8
|
hard_negative
| true
| 2
| 0
| 0.00924
| -0.417829
| true
|
[
"li",
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mp-1237483
|
[
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[
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| 12
|
Mg4Si3
|
hard_negative
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| 0.564808
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[
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mp-1245211
|
[
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{
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}
| 12
|
Al2O3
|
general_inorganic
| false
| null | 3.7796
| 0.04906
| -3.377491
| false
|
[
"oxide"
] | null |
mp-1246684
|
[
"Cu",
"As"
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[
29,
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29,
29,
29,
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33,
33,
33,
33,
33,
33,
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33,
33,
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] | 20
| 2
|
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{
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}
| 12
|
CuAs
|
hard_negative
| false
| null | 0
| 0.195228
| 0.195228
| true
|
[
"metallic"
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mp-1248087
|
[
"Si",
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[
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14,
14,
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47,
47,
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| 2
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{
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}
| 12
|
Si3Ag
|
hard_negative
| false
| null | 0
| 0.446244
| 0.446244
| true
|
[
"metallic"
] | null |
mp-1248957
|
[
"O",
"Si"
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| 2
|
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 12
|
SiO2
|
general_inorganic
| false
| null | 5.7415
| 0.02158
| -3.251251
| false
|
[
"oxide",
"silicate"
] | null |
mp-12561
|
[
"As",
"Ta"
] |
[
73,
73,
73,
73,
33,
33,
33,
33,
33,
33,
33,
33
] | 12
| 2
|
[
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 12
|
TaAs2
|
hard_negative
| false
| null | 0.0134
| 0
| -0.531901
| false
| null | null |
mp-1271165
|
[
"F",
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[
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] | 32
| 2
|
[
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[
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] |
{
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}
| 12
|
CoF3
|
general_inorganic
| false
| null | 0.2253
| 0.014427
| -2.136502
| false
|
[
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mp-1287184
|
[
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| 12
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VO
|
general_inorganic
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[
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mp-13363
|
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| 12
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SiPt3
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hard_negative
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mp-1337
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MoAs2
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mp-13412
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Y3Fe29
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hard_negative
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mp-1342828
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Fe9O13
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hard_negative
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mp-1343966
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Co9O13
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hard_negative
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[
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mp-13447
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| 12
|
Zn13Rh
|
hard_negative
| false
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| 0
| -0.134944
| true
|
[
"metallic"
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mp-13494
|
[
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| 12
|
Nd3Fe29
|
hard_negative
| false
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| 0.043067
| 0.043067
| true
|
[
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mp-1388338
|
[
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| 12
|
Cr3O8
|
hard_negative
| false
| null | 0
| 0.347817
| -1.351139
| true
|
[
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mp-1393345
|
[
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{
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| 12
|
Mo3O8
|
general_inorganic
| false
| null | 1.1467
| 0.258459
| -1.69358
| false
|
[
"oxide"
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mp-1399565
|
[
"O",
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[
24,
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| 2
|
[
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}
| 12
|
CrO2
|
general_inorganic
| false
| null | 1.0276
| 0.382869
| -1.664832
| false
|
[
"oxide"
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mp-1399869
|
[
"N",
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[
24,
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7,
7,
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| 2
|
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{
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| 12
|
CrN2
|
hard_negative
| false
| null | 0
| 0.556113
| 0.056655
| true
|
[
"metallic"
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mp-1402363
|
[
"N",
"Mo"
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[
42,
42,
42,
42,
7,
7,
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7,
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] | 12
| 2
|
[
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{
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| 12
|
MoN2
|
hard_negative
| false
| null | 0
| 0.274727
| -0.095883
| true
|
[
"metallic"
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mp-1404844
|
[
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[
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}
| 12
|
W3O8
|
general_inorganic
| false
| null | 1.6162
| 0.31227
| -1.836538
| false
|
[
"oxide"
] | null |
mp-1407329
|
[
"N",
"W"
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[
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
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}
| 12
|
WN2
|
hard_negative
| false
| null | 0
| 0.205097
| -0.259323
| true
|
[
"metallic"
] | null |
mp-1419585
|
[
"N",
"Mo"
] |
[
42,
42,
42,
42,
7,
7,
7,
7
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| 2
|
[
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}
| 12
|
MoN
|
hard_negative
| false
| null | 0
| 0.255241
| -0.29098
| true
|
[
"metallic"
] | null |
mp-1445439
|
[
"N",
"Te"
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[
52,
52,
52,
52,
7,
7,
7,
7,
7,
7,
7,
7
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| 2
|
[
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0.5760869979858398,
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{
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}
| 12
|
TeN2
|
hard_negative
| false
| null | 0
| 1.09076
| 1.09076
| true
|
[
"metallic"
] | null |
mp-1474
|
[
"P",
"Re"
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[
75,
75,
75,
75,
75,
75,
15,
15,
15,
15,
15,
15,
15,
15
] | 14
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[
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{
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}
| 12
|
Re3P4
|
hard_negative
| false
| null | 0
| 0
| -0.419485
| true
|
[
"metallic"
] | null |
mp-1523643
|
[
"V",
"Te"
] |
[
23,
23,
52,
52,
52,
52
] | 6
| 2
|
[
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0.8336926102638245,
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{
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}
| 12
|
VTe2
|
hard_negative
| false
| null | 0
| 0.006964
| -0.600825
| true
|
[
"metallic"
] | null |
mp-15325
|
[
"As",
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[
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
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{
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}
| 12
|
BaAs3
|
hard_negative
| false
| null | 0
| 0
| -0.619442
| true
|
[
"metallic"
] | null |
mp-1544973
|
[
"Cl",
"Np"
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[
93,
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93,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
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{
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}
| 12
|
NpCl4
|
general_inorganic
| false
| null | 0.1607
| 0.000759
| -2.054117
| false
|
[
"halide"
] | null |
mp-1545138
|
[
"Co",
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[
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65,
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65,
65,
65,
27,
27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
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[
0,
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] |
{
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}
| 12
|
TbCo3
|
hard_negative
| false
| null | 0
| 0
| -0.108638
| true
|
[
"metallic"
] | null |
mp-1551
|
[
"Te",
"Ir"
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[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77,
77,
77
] | 18
| 2
|
[
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0.6592918634414673,
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{
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}
| 12
|
Te2Ir
|
hard_negative
| false
| null | 0
| 0.003042
| -0.363478
| true
|
[
"metallic"
] | null |
mp-15669
|
[
"Ti",
"Te"
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[
22,
22,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52
] | 14
| 2
|
[
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] |
{
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| 12
|
Ti3Te4
|
hard_negative
| false
| null | 0
| 0
| -0.856451
| true
|
[
"metallic"
] | null |
mp-15670
|
[
"S",
"Y"
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[
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| 12
|
Y5S7
|
hard_negative
| false
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| 0
| -2.378569
| true
|
[
"sulfide",
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mp-15681
|
[
"Cr",
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[
24,
24,
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33,
33,
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| 2
|
[
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{
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| 12
|
CrAs2
|
hard_negative
| false
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| 0.009944
| -0.113797
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[
"metallic"
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mp-1588
|
[
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{
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| 12
|
C11F7
|
general_inorganic
| false
| null | 2.2206
| 0.366634
| -0.559002
| false
|
[
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mp-1595
|
[
"O",
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[
41,
41,
41,
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8,
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] | 14
| 2
|
[
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{
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| 12
|
Nb2O5
|
general_inorganic
| false
| null | 2.171
| 0.007538
| -3.026668
| false
|
[
"oxide"
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mp-1745
|
[
"O",
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[
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| 2
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{
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| 12
|
Sm2O3
|
general_inorganic
| false
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| 0.013724
| -3.848228
| false
|
[
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mp-17880
|
[
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| 12
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Al13Ru4
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mp-18254
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| 12
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Nb7P4
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mp-18280
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{
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| 12
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SiO2
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general_inorganic
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[
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mp-18622
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[
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| 2
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| 12
|
Hf7P4
|
hard_negative
| false
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| 0.010405
| -1.155794
| true
|
[
"metallic"
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mp-1863
|
[
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| 12
|
SiAs
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general_inorganic
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mp-18654
|
[
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{
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| 12
|
Cr3Ga4
|
hard_negative
| false
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| 0.086924
| 0.011926
| true
|
[
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mp-18896
|
[
"O",
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| 2
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{
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| 12
|
V6O13
|
general_inorganic
| false
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| 0.044744
| -2.391717
| false
|
[
"oxide"
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mp-18922
|
[
"O",
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| 2
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{
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| 12
|
Mn5O8
|
general_inorganic
| false
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| 0.013192
| -1.956561
| false
|
[
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mp-1967
|
[
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0.8613237738609314,
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0.1386762261390686,
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0.2916070520877838
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[
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0.30311319231987,
0
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[
0,
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0
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[
0.5,
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0.20886407792568207,
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0.6181007623672485
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0.7911359071731567,
0.16637343168258667,
0.38189923763275146
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0.20886407792568207,
0.16637343168258667,
0.6181007623672485
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[
0.2941833734512329,
0,
0.3796113431453705
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0.7058166265487671,
0,
0.6203886270523071
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[
0.6501214504241943,
0.33886027336120605,
0.015258289873600006
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0.3498785197734833,
0.33886027336120605,
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0.3498785197734833,
0.661139726638794,
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0.9901832938194275,
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0.6942123174667358
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[
0.009816699661314487,
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0.30578771233558655
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0.48908889293670654,
0.17058105766773224,
0.6965027451515198
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[
0.5109111070632935,
0.17058105766773224,
0.3034972846508026
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[
0.5109111070632935,
0.829418957233429,
0.3034972846508026
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[
0.48908889293670654,
0.829418957233429,
0.6965027451515198
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[
0.6319935321807861,
0,
0.014823859557509422
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[
0.36800646781921387,
0,
0.985176146030426
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0.6501214504241943,
0.661139726638794,
0.015258289873600006
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[
0.7088640928268433,
0.33362656831741333,
0.6181007623672485
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[
0.29113590717315674,
0.33362656831741333,
0.38189923763275146
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[
0.29113590717315674,
0.6663734316825867,
0.38189923763275146
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[
0.7088640928268433,
0.6663734316825867,
0.6181007623672485
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0.7941833734512329,
0.5,
0.3796113431453705
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[
0.2058166265487671,
0.5,
0.6203886270523071
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[
0.15012146532535553,
0.838860273361206,
0.015258289873600006
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[
0.8498785495758057,
0.838860273361206,
0.9847416877746582
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[
0.8498785495758057,
0.16113974153995514,
0.9847416877746582
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[
0.4901832938194275,
0.5,
0.6942123174667358
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[
0.5098167061805725,
0.5,
0.30578771233558655
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[
0.9890888929367065,
0.670581042766571,
0.6965027451515198
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[
0.010911109857261181,
0.670581042766571,
0.3034972846508026
],
[
0.010911109857261181,
0.32941892743110657,
0.3034972846508026
],
[
0.9890888929367065,
0.32941892743110657,
0.6965027451515198
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[
0.13199353218078613,
0.5,
0.014823859557509422
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[
0.8680064678192139,
0.5,
0.985176146030426
],
[
0.15012146532535553,
0.16113974153995514,
0.015258289873600006
]
] |
{
"a": 15.40084457397461,
"b": 11.013118743896484,
"c": 9.634607315063477,
"alpha": 90,
"beta": 112.50074005126953,
"gamma": 90
}
| 12
|
TaTe2
|
hard_negative
| false
| null | 0
| 0
| -0.641113
| true
|
[
"metallic"
] | null |
mp-1969
|
[
"Nb",
"Sb"
] |
[
41,
41,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.15228798985481262,
0,
0.19069606065750122
],
[
0.847711980342865,
0,
0.8093039393424988
],
[
0.652288019657135,
0.5,
0.19069606065750122
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[
0.3477120101451874,
0.5,
0.8093039393424988
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[
0.4050832986831665,
0,
0.10992568731307983
],
[
0.5949167013168335,
0,
0.8900743126869202
],
[
0.3513360619544983,
0.5,
0.46427491307258606
],
[
0.6486639380455017,
0.5,
0.5357251167297363
],
[
0.9050832986831665,
0.5,
0.10992568731307983
],
[
0.09491671621799469,
0.5,
0.8900743126869202
],
[
0.8513360619544983,
0,
0.46427491307258606
],
[
0.14866392314434052,
0,
0.5357251167297363
]
] |
{
"a": 10.297175407409668,
"b": 3.682899236679077,
"c": 8.409219741821289,
"alpha": 90,
"beta": 120.07231140136719,
"gamma": 90
}
| 12
|
NbSb2
|
hard_negative
| false
| null | 0.0047
| 0
| -0.314984
| false
| null | null |
mp-1974719
|
[
"O",
"Ta"
] |
[
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
[
0.7802455425262451,
0,
0.8800769448280334
],
[
0.7197544574737549,
0.5,
0.11992304772138596
],
[
0.2802455723285675,
0.5,
0.8800769448280334
],
[
0.2197544276714325,
0,
0.11992304772138596
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0
],
[
0.08904443681240082,
0,
0.2888471186161041
],
[
0.4109555780887604,
0.5,
0.7111528515815735
],
[
0.75,
0.75,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0
],
[
0.589044451713562,
0.5,
0.2888471186161041
],
[
0.910955548286438,
0,
0.7111528515815735
],
[
0.25,
0.25,
0
]
] |
{
"a": 8.440372467041016,
"b": 6.798338890075684,
"c": 5.550532341003418,
"alpha": 90,
"beta": 129.82730102539062,
"gamma": 90
}
| 12
|
Ta2O5
|
general_inorganic
| false
| null | 3.1608
| 0.155883
| -3.190681
| false
|
[
"oxide"
] | null |
mp-1975010
|
[
"Cd",
"Hg"
] |
[
48,
48,
80,
80,
80,
80
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6675153970718384,
0,
0.3345434069633484
],
[
0.33248457312583923,
0,
0.6654565930366516
],
[
0.16751541197299957,
0.5,
0.3345434069633484
],
[
0.8324846029281616,
0.5,
0.6654565930366516
]
] |
{
"a": 5.7866644859313965,
"b": 5.800897598266602,
"c": 5.120384693145752,
"alpha": 90,
"beta": 122.85027313232422,
"gamma": 90
}
| 12
|
CdHg2
|
hard_negative
| false
| null | 0
| 0.022284
| 0.022284
| true
|
[
"metallic"
] | null |
mp-1975297
|
[
"O",
"Na"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.6118104457855225,
0.5,
0.3185713589191437
],
[
0.7959205508232117,
0.5,
0.8960134387016296
],
[
0.7040794491767883,
0,
0.10398654639720917
],
[
0.8881895542144775,
0,
0.6814286112785339
],
[
0.11181043833494186,
0,
0.3185713589191437
],
[
0.29592058062553406,
0,
0.8960134387016296
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[
0.20407941937446594,
0.5,
0.10398654639720917
],
[
0.38818955421447754,
0.5,
0.6814286112785339
],
[
0.09303625673055649,
0.5,
0.7911895513534546
],
[
0.4069637358188629,
0,
0.2088104486465454
],
[
0.5930362343788147,
0,
0.7911895513534546
],
[
0.9069637656211853,
0.5,
0.2088104486465454
]
] |
{
"a": 6.473796367645264,
"b": 3.7489428520202637,
"c": 8.113929748535156,
"alpha": 90,
"beta": 106.2779312133789,
"gamma": 90
}
| 12
|
Na2O
|
general_inorganic
| false
| null | 1.6667
| 0.098125
| -1.327614
| false
|
[
"oxide"
] | null |
mp-2016042
|
[
"Mg",
"Pb"
] |
[
12,
12,
82,
82,
82,
82
] | 6
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.8538557291030884,
0,
0.9649541974067688
],
[
0.6461442708969116,
0.5,
0.035045791417360306
],
[
0.353855699300766,
0.5,
0.9649541974067688
],
[
0.146144300699234,
0,
0.035045791417360306
]
] |
{
"a": 14.104866981506348,
"b": 3.5048720836639404,
"c": 3.443178176879883,
"alpha": 90,
"beta": 93.74620056152344,
"gamma": 90
}
| 12
|
MgPb2
|
hard_negative
| false
| null | 0
| 0.03419
| -0.049801
| true
|
[
"metallic"
] | null |
mp-20174
|
[
"Ni",
"Sn"
] |
[
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | 14
| 2
|
[
[
0,
0,
0
],
[
0.7158359289169312,
0.5,
0.3364422619342804
],
[
0.7841640710830688,
0,
0.663557767868042
],
[
0.5,
0.5,
0
],
[
0.21583595871925354,
0,
0.3364422619342804
],
[
0.28416404128074646,
0.5,
0.663557767868042
],
[
0.9273518323898315,
0.5,
0.6864297986030579
],
[
0.5726481676101685,
0,
0.31357020139694214
],
[
0.6721215844154358,
0.5,
0.8125618696212769
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[
0.8278784155845642,
0,
0.18743816018104553
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[
0.42735186219215393,
0,
0.6864297986030579
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[
0.07264814525842667,
0.5,
0.31357020139694214
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[
0.1721215844154358,
0,
0.8125618696212769
],
[
0.3278784155845642,
0.5,
0.18743816018104553
]
] |
{
"a": 12.210152626037598,
"b": 4.054569721221924,
"c": 5.195932388305664,
"alpha": 90,
"beta": 105.03057861328125,
"gamma": 90
}
| 12
|
Ni3Sn4
|
hard_negative
| false
| null | 0
| 0
| -0.22278
| true
|
[
"metallic"
] | null |
mp-2017630
|
[
"Co",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36
| 2
|
[
[
0.5519266128540039,
0.5,
0.15578247606754303
],
[
0.9480733871459961,
0,
0.8442175388336182
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[
0.6509405374526978,
0.5,
0.4478013217449188
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[
0.8490594625473022,
0,
0.5521986484527588
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[
0.0519266203045845,
0,
0.15578247606754303
],
[
0.4480733871459961,
0.5,
0.8442175388336182
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[
0.15094050765037537,
0,
0.4478013217449188
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[
0.34905949234962463,
0.5,
0.5521986484527588
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[
0.5,
0,
0.5
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[
0.7744641900062561,
0.5,
0.8332785367965698
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[
0.7255358099937439,
0,
0.16672146320343018
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[
0.38309988379478455,
0,
0.15932783484458923
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[
0.11690013110637665,
0.5,
0.8406721949577332
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[
0,
0.5,
0
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[
0.25,
0.75,
0
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[
0.75,
0.75,
0
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[
0.8616717457771301,
0.7467291355133057,
0.325805127620697
],
[
0.6042593717575073,
0,
0.32519832253456116
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[
0.3616717457771301,
0.7532708644866943,
0.325805127620697
],
[
0.6383282542228699,
0.7532708644866943,
0.674194872379303
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[
0.8957406282424927,
0.5,
0.6748017072677612
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[
0.13832826912403107,
0.7467291355133057,
0.674194872379303
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[
0,
0.5,
0.5
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[
0.2744642198085785,
0,
0.8332785367965698
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[
0.2255357950925827,
0.5,
0.16672146320343018
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[
0.8830998539924622,
0.5,
0.15932783484458923
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[
0.6169001460075378,
0,
0.8406721949577332
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[
0.5,
0,
0
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[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0.3616717457771301,
0.24672912061214447,
0.325805127620697
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[
0.10425938665866852,
0.5,
0.32519832253456116
],
[
0.8616717457771301,
0.2532708942890167,
0.325805127620697
],
[
0.13832826912403107,
0.2532708942890167,
0.674194872379303
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[
0.3957405984401703,
0,
0.6748017072677612
],
[
0.6383282542228699,
0.24672912061214447,
0.674194872379303
]
] |
{
"a": 8.503374099731445,
"b": 5.107786655426025,
"c": 12.247591972351074,
"alpha": 90,
"beta": 103.8868408203125,
"gamma": 90
}
| 12
|
Y2Co7
|
hard_negative
| false
| null | 0
| 0.021149
| -0.097188
| true
|
[
"metallic"
] | null |
mp-2018161
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12
] | 12
| 2
|
[
[
0.1383606344461441,
0,
0.3579999506473541
],
[
0.3616393804550171,
0.5,
0.6420000791549683
],
[
0.16757938265800476,
0,
0.7956875562667847
],
[
0.5,
0,
0
],
[
0.33242061734199524,
0.5,
0.20431247353553772
],
[
0.6383606195449829,
0.5,
0.3579999506473541
],
[
0.8616393804550171,
0,
0.6420000791549683
],
[
0.6675793528556824,
0.5,
0.7956875562667847
],
[
0,
0.5,
0
],
[
0.8324206471443176,
0,
0.20431247353553772
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 14.489128112792969,
"b": 4.386409759521484,
"c": 10.258194923400879,
"alpha": 90,
"beta": 111.66719818115234,
"gamma": 90
}
| 12
|
Sr5Mg
|
hard_negative
| false
| null | 0
| 0.059706
| 0.037165
| true
|
[
"metallic"
] | null |
mp-2026078
|
[
"V",
"Te"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | 18
| 2
|
[
[
0,
0,
0
],
[
0.4178927540779114,
0,
0.07258815318346024
],
[
0.8208013772964478,
0.5,
0.7195599675178528
],
[
0.17919860780239105,
0.5,
0.28044000267982483
],
[
0.5821072459220886,
0,
0.9274118542671204
],
[
0.5,
0.5,
0
],
[
0.9178927540779114,
0.5,
0.07258815318346024
],
[
0.32080140709877014,
0,
0.7195599675178528
],
[
0.6791986227035522,
0,
0.28044000267982483
],
[
0.08210724592208862,
0.5,
0.9274118542671204
],
[
0.2662976384162903,
0,
0.18394114077091217
],
[
0.5710607767105103,
0.5,
0.3458399772644043
],
[
0.42893922328948975,
0.5,
0.6541600227355957
],
[
0.7337023615837097,
0,
0.816058874130249
],
[
0.7662976384162903,
0.5,
0.18394114077091217
],
[
0.07106076180934906,
0,
0.3458399772644043
],
[
0.9289392232894897,
0,
0.6541600227355957
],
[
0.23370236158370972,
0.5,
0.816058874130249
]
] |
{
"a": 13.730476379394531,
"b": 4.095541000366211,
"c": 9.685909271240234,
"alpha": 90,
"beta": 131.93240356445312,
"gamma": 90
}
| 12
|
V5Te4
|
hard_negative
| false
| null | 0
| 0
| -0.531817
| true
|
[
"metallic"
] | null |
mp-2036083
|
[
"Mg",
"Tm"
] |
[
69,
69,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.1734818071126938,
0,
0.32740873098373413
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| 12
|
TmMg5
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hard_negative
| false
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| 0.038552
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[
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mp-2036706
|
[
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| 12
|
TiCl3
|
hard_negative
| false
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[
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mp-2037445
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| 12
|
Nb2Te3
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hard_negative
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[
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mp-2039668
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VF4
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mp-2045196
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| 12
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Tb2Co7
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mp-2047263
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0.46510231494903564
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[
0.25903329253196716,
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{
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"alpha": 90,
"beta": 102.435546875,
"gamma": 90
}
| 12
|
Mg4Zn7
|
hard_negative
| false
| null | 0
| 0
| -0.146479
| true
|
[
"metallic"
] | null |
mp-21405
|
[
"Se",
"In"
] |
[
49,
49,
49,
49,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.3882032632827759,
0.5,
0.04684136062860489
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[
0.11179675161838531,
0,
0.9531586170196533
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0.04684136062860489
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0.6689556241035461
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[
0.8390724062919617,
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0.33104437589645386
]
] |
{
"a": 11.652785301208496,
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"c": 5.072996616363525,
"alpha": 90,
"beta": 109.85783386230469,
"gamma": 90
}
| 12
|
InSe
|
general_inorganic
| false
| null | 1.0804
| 0.036672
| -0.640055
| false
| null | null |
mp-21589
|
[
"Ni",
"Ga"
] |
[
31,
31,
31,
31,
31,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 44
| 2
|
[
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[
0.75,
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[
0.5,
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{
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"gamma": 90
}
| 12
|
Ga9Ni13
|
hard_negative
| false
| null | 0
| 0
| -0.375778
| true
|
[
"metallic"
] | null |
mp-22510
|
[
"Fe",
"Ge"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
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0,
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0
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0,
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0.18771448731422424,
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0.06873740255832672,
0.5,
0.29260939359664917
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[
0.4312625825405121,
0,
0.7073906064033508
]
] |
{
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"c": 4.894999980926514,
"alpha": 90,
"beta": 104.13220977783203,
"gamma": 90
}
| 12
|
FeGe
|
hard_negative
| false
| null | 0
| 0.019821
| -0.102325
| true
|
[
"metallic"
] | null |
mp-22700
|
[
"V",
"Se"
] |
[
23,
23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 2
|
[
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0.6767944097518921
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0.7551687359809875,
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0.3232055902481079
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0.24483124911785126,
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0.25516873598098755,
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0.35821300745010376,
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0.39077138900756836,
0.5,
0.5450232028961182
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[
0.10922861844301224,
0,
0.45497676730155945
]
] |
{
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"c": 6.166009902954102,
"alpha": 90,
"beta": 115.8255386352539,
"gamma": 90
}
| 12
|
V3Se4
|
hard_negative
| false
| null | 0
| 0
| -0.913764
| true
|
[
"metallic"
] | null |
mp-22853
|
[
"Cl",
"Mo"
] |
[
42,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
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0.3536820113658905,
0
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0.6463180184364319,
0
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[
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0.8536819815635681,
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0.1463180035352707,
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0.23184700310230255,
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0.7681530117988586,
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[
0.7626745104789734,
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] |
{
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"alpha": 90,
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}
| 12
|
MoCl3
|
general_inorganic
| false
| null | 0.1501
| 0.034383
| -0.999824
| false
|
[
"halide"
] | null |
mp-23219
|
[
"Cu",
"Br"
] |
[
29,
29,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
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0
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[
0.5,
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[
0.49684321880340576,
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[
0.003156794933602214,
0.5,
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] |
{
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"alpha": 90,
"beta": 119.69715881347656,
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}
| 12
|
CuBr2
|
hard_negative
| false
| null | 0
| 0.008433
| -0.663809
| true
|
[
"halide",
"metallic"
] | null |
mp-23307
|
[
"Cl",
"Nb"
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[
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17,
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17,
17,
17,
17,
17,
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] | 72
| 2
|
[
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0.9496809840202332,
0,
0.7791317105293274
],
[
0.2829691767692566,
0,
0.7402350902557373
],
[
0.7170308232307434,
0,
0.2597649395465851
],
[
0.2784862220287323,
0.8110530376434326,
0.7601062059402466
],
[
0.7215138077735901,
0.8110530376434326,
0.23989379405975342
],
[
0.7215138077735901,
0.18894697725772858,
0.23989379405975342
],
[
0.2784862220287323,
0.18894697725772858,
0.7601062059402466
],
[
0.23432007431983948,
0.9030919671058655,
0.2941396236419678
],
[
0.7656799554824829,
0.9030919671058655,
0.7058603763580322
],
[
0.7656799554824829,
0.09690801054239273,
0.7058603763580322
],
[
0.23432007431983948,
0.09690801054239273,
0.2941396236419678
],
[
0.3837926983833313,
0,
0.30544373393058777
],
[
0.6162073016166687,
0,
0.6945562958717346
],
[
0.38806813955307007,
0.8111292719841003,
0.28492221236228943
],
[
0.6119318604469299,
0.8111292719841003,
0.7150777578353882
]
] |
{
"a": 18.96410369873047,
"b": 18.177698135375977,
"c": 6.007150650024414,
"alpha": 90,
"beta": 90.46623229980469,
"gamma": 90
}
| 12
|
NbCl5
|
general_inorganic
| false
| null | 2.2227
| 0
| -1.370875
| false
|
[
"halide"
] | null |
mp-2353328
|
[
"Cl",
"Zr"
] |
[
40,
40,
40,
40,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0,
0.6803732514381409,
0
],
[
0.5,
0.8196267485618591,
0
],
[
0.5,
0.18037325143814087,
0
],
[
0,
0.31962674856185913,
0
],
[
0.3377910256385803,
0,
0.8079879283905029
],
[
0.6622089743614197,
0,
0.19201210141181946
],
[
0.831254243850708,
0.8293043971061707,
0.7726283669471741
],
[
0.331254243850708,
0.6706956028938293,
0.7726283669471741
],
[
0.16874577105045319,
0.8293043971061707,
0.22737163305282593
],
[
0.668745756149292,
0.6706956028938293,
0.22737163305282593
],
[
0.8377910256385803,
0.5,
0.8079879283905029
],
[
0.16220897436141968,
0.5,
0.19201210141181946
],
[
0.331254243850708,
0.32930442690849304,
0.7726283669471741
],
[
0.831254243850708,
0.17069558799266815,
0.7726283669471741
],
[
0.668745756149292,
0.32930442690849304,
0.22737163305282593
],
[
0.16874577105045319,
0.17069558799266815,
0.22737163305282593
]
] |
{
"a": 6.159972667694092,
"b": 11.052125930786133,
"c": 7.018901348114014,
"alpha": 90,
"beta": 90.11579895019531,
"gamma": 90
}
| 12
|
ZrCl3
|
hard_negative
| false
| null | 0.0689
| 0.0536
| -1.906631
| false
|
[
"halide"
] | null |
mp-2409
|
[
"Ni",
"Sb"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] | 28
| 2
|
[
[
0,
0.2477319836616516,
0
],
[
0,
0.7522680163383484,
0
],
[
0.3720385730266571,
0,
0.14953340590000153
],
[
0.1279614269733429,
0.5,
0.8504666090011597
],
[
0.3969188332557678,
0.5,
0.5958977937698364
],
[
0.10308115184307098,
0,
0.4041021764278412
],
[
0.2700309157371521,
0.7475342154502869,
0.7413654327392578
],
[
0.2299690693616867,
0.24753423035144806,
0.2586345374584198
],
[
0.2700309157371521,
0.25246575474739075,
0.7413654327392578
],
[
0.2299690693616867,
0.7524657845497131,
0.2586345374584198
],
[
0.5,
0.7477319836616516,
0
],
[
0.5,
0.2522680163383484,
0
],
[
0.8720386028289795,
0.5,
0.14953340590000153
],
[
0.6279613971710205,
0,
0.8504666090011597
],
[
0.8969188332557678,
0,
0.5958977937698364
],
[
0.6030811667442322,
0.5,
0.4041021764278412
],
[
0.7700309157371521,
0.24753423035144806,
0.7413654327392578
],
[
0.7299690842628479,
0.7475342154502869,
0.2586345374584198
],
[
0.7700309157371521,
0.7524657845497131,
0.7413654327392578
],
[
0.7299690842628479,
0.25246575474739075,
0.2586345374584198
],
[
0.37337347865104675,
0.5,
0.1501159816980362
],
[
0.12662653625011444,
0,
0.849884033203125
],
[
0.3965161442756653,
0,
0.598879873752594
],
[
0.10348385572433472,
0.5,
0.4011200964450836
],
[
0.8733734488487244,
0,
0.1501159816980362
],
[
0.6266265511512756,
0.5,
0.849884033203125
],
[
0.8965161442756653,
0.5,
0.598879873752594
],
[
0.6034838557243347,
0,
0.4011200964450836
]
] |
{
"a": 12.838022232055664,
"b": 5.397148609161377,
"c": 6.076510429382324,
"alpha": 90,
"beta": 117.86983489990234,
"gamma": 90
}
| 12
|
Ni5Sb2
|
hard_negative
| false
| null | 0
| 0.024253
| -0.121018
| true
|
[
"metallic"
] | null |
mp-2457
|
[
"O",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
|
[
[
0.9666808843612671,
0,
0.1875145435333252
],
[
0.5333191156387329,
0.5,
0.8124854564666748
],
[
0.6907597184181213,
0,
0.13750062882900238
],
[
0.8092402815818787,
0.5,
0.8624993562698364
],
[
0.6349638104438782,
0,
0.48751863837242126
],
[
0.8650361895561218,
0.5,
0.5124813914299011
],
[
0.4666809141635895,
0.5,
0.1875145435333252
],
[
0.03331908956170082,
0,
0.8124854564666748
],
[
0.19075973331928253,
0.5,
0.13750062882900238
],
[
0.3092402517795563,
0,
0.8624993562698364
],
[
0.13496382534503937,
0.5,
0.48751863837242126
],
[
0.36503615975379944,
0,
0.5124813914299011
],
[
0,
0.5,
0
],
[
0.9717299342155457,
0.5,
0.34375861287117004
],
[
0.5282700657844543,
0,
0.6562413573265076
],
[
0.794907808303833,
0,
0.3757910132408142
],
[
0.705092191696167,
0.5,
0.6242089867591858
],
[
0.825104832649231,
0,
0.02938714064657688
],
[
0.8719100952148438,
0,
0.7170581221580505
],
[
0.6280899047851562,
0.5,
0.28294187784194946
],
[
0.674895167350769,
0.5,
0.9706128835678101
],
[
0.5,
0,
0
],
[
0.47172990441322327,
0,
0.34375861287117004
],
[
0.028270095586776733,
0.5,
0.6562413573265076
],
[
0.2949078381061554,
0.5,
0.3757910132408142
],
[
0.2050921767950058,
0,
0.6242089867591858
],
[
0.32510483264923096,
0.5,
0.02938714064657688
],
[
0.37191012501716614,
0.5,
0.7170581221580505
],
[
0.12808988988399506,
0,
0.28294187784194946
],
[
0.17489518225193024,
0,
0.9706128835678101
]
] |
{
"a": 13.976713180541992,
"b": 3.5125226974487305,
"c": 8.651261329650879,
"alpha": 90,
"beta": 100.0594482421875,
"gamma": 90
}
| 12
|
Tb2O3
|
general_inorganic
| false
| null | 3.9407
| 0.024932
| -3.957249
| false
|
[
"oxide"
] | null |
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