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-2460
|
[
"O",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
|
[
[
0.9670489430427551,
0.5,
0.1865796595811844
],
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0.5329510569572449,
0,
0.8134203553199768
],
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0.6908713579177856,
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0.13729706406593323
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0.8091286420822144,
0,
0.8627029657363892
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0.6349549889564514,
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0.4873032569885254
],
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0.8650450110435486,
0,
0.5126967430114746
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0.4670489430427551,
0,
0.1865796595811844
],
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0.03295106068253517,
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0.8134203553199768
],
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0.19087134301662445,
0,
0.13729706406593323
],
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0.30912864208221436,
0.5,
0.8627029657363892
],
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0.13495497405529022,
0,
0.4873032569885254
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0.3650450110435486,
0.5,
0.5126967430114746
],
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0.7937180399894714,
0.5,
0.3764598071575165
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0.7062819600105286,
0,
0.6235401630401611
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0.5293213129043579,
0.5,
0.6566745042800903
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0.9706786870956421,
0,
0.34332549571990967
],
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0.8253304958343506,
0.5,
0.030684100463986397
],
[
0.6746695041656494,
0,
0.9693158864974976
],
[
0,
0,
0
],
[
0.6274706125259399,
0,
0.28188347816467285
],
[
0.8725293874740601,
0.5,
0.7181165218353271
],
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0.29371803998947144,
0,
0.3764598071575165
],
[
0.20628196001052856,
0.5,
0.6235401630401611
],
[
0.029321320354938507,
0,
0.6566745042800903
],
[
0.4706786870956421,
0.5,
0.34332549571990967
],
[
0.3253304958343506,
0,
0.030684100463986397
],
[
0.17466950416564941,
0.5,
0.9693158864974976
],
[
0.5,
0.5,
0
],
[
0.12747062742710114,
0.5,
0.28188347816467285
],
[
0.37252938747406006,
0,
0.7181165218353271
]
] |
{
"a": 13.784072875976562,
"b": 3.431671619415283,
"c": 8.484466552734375,
"alpha": 90,
"beta": 100.19828033447266,
"gamma": 90
}
| 12
|
Er2O3
|
general_inorganic
| false
| null | 4.1023
| 0.034199
| -4.022895
| false
|
[
"oxide"
] | null |
mp-2461
|
[
"Ca",
"Ga"
] |
[
20,
20,
31,
31,
31,
31,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6060923337936401,
0,
0.23069258034229279
],
[
0.3939076364040375,
0,
0.7693074345588684
],
[
0.5,
0.2581413686275482,
0.5
],
[
0.5,
0.7418586015701294,
0.5
],
[
0.10609234869480133,
0.5,
0.23069258034229279
],
[
0.8939076662063599,
0.5,
0.7693074345588684
],
[
0,
0.7581413984298706,
0.5
],
[
0,
0.2418586164712906,
0.5
]
] |
{
"a": 6.107571125030518,
"b": 6.091670513153076,
"c": 6.0850419998168945,
"alpha": 90,
"beta": 119.70584106445312,
"gamma": 90
}
| 12
|
CaGa4
|
hard_negative
| false
| null | 0
| 0.001601
| -0.421752
| true
|
[
"metallic"
] | null |
mp-2500
|
[
"Al",
"Cu"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 20
| 2
|
[
[
0,
0.5,
0.5
],
[
0.8449695110321045,
0,
0.5395164489746094
],
[
0.1550304889678955,
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0.4604835510253906
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0.6228187084197998,
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0.00622907979413867
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0.3771813213825226,
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0.9937708973884583
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0.5,
0,
0.5
],
[
0.3449695110321045,
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0.5395164489746094
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0.6550304889678955,
0.5,
0.4604835510253906
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0.12281868606805801,
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0.00622907979413867
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[
0.8771812915802002,
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0.9937708973884583
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[
0,
0,
0
],
[
0.24133069813251495,
0.5,
0.7584930658340454
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0.7586693167686462,
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0.24150696396827698
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0.8909146189689636,
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0.2274545580148697
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0.10908540338277817,
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0.7725454568862915
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[
0.5,
0.5,
0
],
[
0.7413306832313538,
0,
0.7584930658340454
],
[
0.25866928696632385,
0,
0.24150696396827698
],
[
0.39091458916664124,
0.5,
0.2274545580148697
],
[
0.6090853810310364,
0.5,
0.7725454568862915
]
] |
{
"a": 11.985748291015625,
"b": 4.055721759796143,
"c": 6.836565971374512,
"alpha": 90,
"beta": 124.84062957763672,
"gamma": 90
}
| 12
|
AlCu
|
hard_negative
| false
| null | 0
| 0
| -0.242484
| true
|
[
"metallic"
] | null |
mp-2512
|
[
"As",
"Pd"
] |
[
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24
| 2
|
[
[
0.7716653943061829,
0,
0.2871873378753662
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[
0.22833459079265594,
0,
0.7128126621246338
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0.27166539430618286,
0.5,
0.2871873378753662
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[
0.7283346056938171,
0.5,
0.7128126621246338
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[
0.5360763669013977,
0.7394426465034485,
0.1742955446243286
],
[
0.4639236629009247,
0.7394426465034485,
0.8257044553756714
],
[
0.5360763669013977,
0.2605573534965515,
0.1742955446243286
],
[
0.4639236629009247,
0.2605573534965515,
0.8257044553756714
],
[
0.3558198809623718,
0,
0.3521154820919037
],
[
0.6441801190376282,
0,
0.6478844881057739
],
[
0.2562791109085083,
0,
0.006058319937437773
],
[
0.7437208890914917,
0,
0.9939416646957397
],
[
0.5,
0.3165510892868042,
0.5
],
[
0.5,
0.6834489107131958,
0.5
],
[
0.036076344549655914,
0.2394426465034485,
0.1742955446243286
],
[
0.9639236330986023,
0.2394426465034485,
0.8257044553756714
],
[
0.036076344549655914,
0.7605573534965515,
0.1742955446243286
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0.9639236330986023,
0.7605573534965515,
0.8257044553756714
],
[
0.8558198809623718,
0.5,
0.3521154820919037
],
[
0.14418010413646698,
0.5,
0.6478844881057739
],
[
0.7562791109085083,
0.5,
0.006058319937437773
],
[
0.2437208890914917,
0.5,
0.9939416646957397
],
[
0,
0.8165510892868042,
0.5
],
[
0,
0.1834489107131958,
0.5
]
] |
{
"a": 5.568020343780518,
"b": 7.76359748840332,
"c": 8.515082359313965,
"alpha": 90,
"beta": 98.6261215209961,
"gamma": 90
}
| 12
|
AsPd5
|
hard_negative
| false
| null | 0
| 0
| -0.26994
| true
|
[
"metallic"
] | null |
mp-25207
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42
| 2
|
[
[
0.38163840770721436,
0.5,
0.8841521143913269
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[
0.11836159974336624,
0,
0.11584789305925369
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[
0.20900662243366241,
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0.5854955315589905
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0.15926837921142578,
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0.8893353939056396
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0.3407316207885742,
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0.11066459119319916
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0.2909933924674988,
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0.4145044684410095
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0.8816384077072144,
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0.8841521143913269
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0.6183615922927856,
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0.7090066075325012,
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0.6592683792114258,
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0.8893353939056396
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0.8407316207885742,
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0.3859841823577881,
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0.2565532624721527,
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0.13675755262374878,
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0.23201574385166168,
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0.7767812609672546
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0.09943144768476486,
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0.5190891027450562
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0.05618023872375488,
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0.4438197612762451,
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[
0,
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0
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0.40056854486465454,
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0.2679842710494995,
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[
0.3632424473762512,
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0.2434467375278473,
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0.5741369724273682
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0.11401581764221191,
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0.18218505382537842,
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0.8859841823577881,
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0.7565532326698303,
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0.42586299777030945
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0.6367575526237488,
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0.7320157289505005,
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0.7767812609672546
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0.5994314551353455,
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0.5190891027450562
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0.5561802387237549,
0,
0.7791232466697693
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[
0.9438197612762451,
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0.2208767533302307
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0.5,
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0
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[
0.9005685448646545,
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0.48091089725494385
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0.7679842710494995,
0.5,
0.22321873903274536
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0.8632424473762512,
0.5,
0.9249876737594604
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0.7434467673301697,
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0.6140158176422119,
0.5,
0.2709568440914154
],
[
0.6821850538253784,
0.5,
0.944542646408081
]
] |
{
"a": 15.356019973754883,
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"c": 10.160375595092773,
"alpha": 90,
"beta": 110.79194641113281,
"gamma": 90
}
| 12
|
V2O5
|
general_inorganic
| false
| null | 1.6727
| 0.025131
| -2.263891
| false
|
[
"oxide"
] | null |
mp-25469
|
[
"Al",
"Cl"
] |
[
13,
13,
13,
13,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.5,
0.3333989083766937,
0
],
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0.5,
0.6666010618209839,
0
],
[
0,
0.8333989381790161,
0
],
[
0,
0.16660109162330627,
0
],
[
0.21118789911270142,
0,
0.22150634229183197
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0.7888121008872986,
0,
0.7784936428070068
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0.24936488270759583,
0.8203266859054565,
0.7794230580329895
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[
0.7506351470947266,
0.8203266859054565,
0.2205769270658493
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0.7506351470947266,
0.17967331409454346,
0.2205769270658493
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0.24936488270759583,
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0.7111878991127014,
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0.22150634229183197
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[
0.2888121008872986,
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0.7784936428070068
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0.7493648529052734,
0.32032668590545654,
0.7794230580329895
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0.2506351172924042,
0.32032668590545654,
0.2205769270658493
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[
0.2506351172924042,
0.6796733140945435,
0.2205769270658493
],
[
0.7493648529052734,
0.6796733140945435,
0.7794230580329895
]
] |
{
"a": 5.9562087059021,
"b": 10.310544967651367,
"c": 6.2921295166015625,
"alpha": 90,
"beta": 107.73558807373047,
"gamma": 90
}
| 12
|
AlCl3
|
general_inorganic
| false
| null | 5.263
| 0
| -1.692806
| false
|
[
"halide"
] | null |
mp-2623
|
[
"V",
"As"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 28
| 2
|
[
[
0.932944118976593,
0.5,
0.27845340967178345
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0.567055881023407,
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0.7215465903282166
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0.7226721048355103,
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0.7773278951644897,
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0.6513614058494568,
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0.43842360377311707
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0,
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0
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0,
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0.5
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0.43294408917427063,
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0.27845340967178345
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0.06705591082572937,
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0.22267208993434906,
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0.1753440946340561
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0.1513614058494568,
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0.5,
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0
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0.6419191956520081,
0,
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[
0.5646780133247375,
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0.9353219866752625,
0,
0.7353661060333252
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0.1837628185749054,
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0.35808077454566956,
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],
[
0.14191922545433044,
0.5,
0.9880368709564209
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[
0.06467799842357635,
0,
0.2646338641643524
],
[
0.43532201647758484,
0.5,
0.7353661060333252
]
] |
{
"a": 13.691282272338867,
"b": 3.436155319213867,
"c": 9.504612922668457,
"alpha": 90,
"beta": 101.34957122802734,
"gamma": 90
}
| 12
|
V4As3
|
hard_negative
| false
| null | 0
| 0
| -0.607364
| true
|
[
"metallic"
] | null |
mp-2647063
|
[
"Cl",
"Ru"
] |
[
44,
44,
44,
44,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0,
0.6670219898223877,
0
],
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0.5,
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0
],
[
0.5,
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0
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[
0,
0.3329780101776123,
0
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[
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0.7900279760360718
],
[
0.25689199566841125,
0.6755200028419495,
0.7900279760360718
],
[
0.7431079745292664,
0.6755200028419495,
0.20997199416160583
],
[
0.28417500853538513,
0,
0.7915729880332947
],
[
0.7158250212669373,
0,
0.20842699706554413
],
[
0.7431079745292664,
0.32447999715805054,
0.20997199416160583
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[
0.25689199566841125,
0.32447999715805054,
0.7900279760360718
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[
0.7568920254707336,
0.17552000284194946,
0.7900279760360718
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[
0.24310800433158875,
0.17552000284194946,
0.20997199416160583
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[
0.7841749787330627,
0.5,
0.7915729880332947
],
[
0.21582500636577606,
0.5,
0.20842699706554413
]
] |
{
"a": 6.029914379119873,
"b": 10.484943389892578,
"c": 6.698872089385986,
"alpha": 90,
"beta": 106.89712524414062,
"gamma": 90
}
| 12
|
RuCl3
|
hard_negative
| false
| null | 0
| 0.029462
| -0.975664
| true
|
[
"halide",
"metallic"
] | null |
mp-2659
|
[
"Li",
"N"
] |
[
3,
3,
7,
7,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6154175996780396,
0,
0.7408357262611389
],
[
0.38458243012428284,
0,
0.25916430354118347
],
[
0.5,
0,
0.5
],
[
0.11541757732629776,
0.5,
0.7408357262611389
],
[
0.8845824003219604,
0.5,
0.25916430354118347
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.50250768661499,
"b": 3.2687437534332275,
"c": 4.840211868286133,
"alpha": 90,
"beta": 104.78388214111328,
"gamma": 90
}
| 12
|
LiN3
|
general_inorganic
| true
| 2
| 3.6364
| 0
| -0.205822
| false
|
[
"li"
] | null |
mp-27153
|
[
"Br",
"U"
] |
[
92,
92,
92,
92,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20
| 2
|
[
[
0.3028913736343384,
0.5,
0.5609405040740967
],
[
0.6971086263656616,
0.5,
0.4390594959259033
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[
0.8028913736343384,
0,
0.5609405040740967
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[
0.19710862636566162,
0,
0.4390594959259033
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[
0.8653370141983032,
0.3081507086753845,
0.652326762676239
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[
0.13466298580169678,
0.3081507086753845,
0.3476732075214386
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[
0.44451239705085754,
0.5,
0.257024884223938
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0.5554875731468201,
0.5,
0.742975115776062
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0.8260051012039185,
0.5,
0.14885443449020386
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[
0.17399488389492035,
0.5,
0.8511455655097961
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0.8653370141983032,
0.6918492913246155,
0.652326762676239
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[
0.13466298580169678,
0.6918492913246155,
0.3476732075214386
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[
0.3653370141983032,
0.8081507086753845,
0.652326762676239
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[
0.6346629858016968,
0.8081507086753845,
0.3476732075214386
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[
0.9445124268531799,
0,
0.257024884223938
],
[
0.05548759922385216,
0,
0.742975115776062
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[
0.32600513100624084,
0,
0.14885443449020386
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[
0.6739948987960815,
0,
0.8511455655097961
],
[
0.3653370141983032,
0.19184929132461548,
0.652326762676239
],
[
0.6346629858016968,
0.19184929132461548,
0.3476732075214386
]
] |
{
"a": 11.221382141113281,
"b": 8.8643217086792,
"c": 7.3212409019470215,
"alpha": 90,
"beta": 93.88589477539062,
"gamma": 90
}
| 12
|
UBr4
|
general_inorganic
| false
| null | 0.2115
| 0
| -1.762993
| false
|
[
"halide"
] | null |
mp-27160
|
[
"Cl",
"W"
] |
[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
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17,
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 72
| 2
|
[
[
0.666622519493103,
0.8935601115226746,
0.5668064951896667
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[
0.3333774507045746,
0.8935601115226746,
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0.3333774507045746,
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0.43319350481033325
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[
0.666622519493103,
0.10643987357616425,
0.5668064951896667
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[
0.5,
0.3935883641242981,
0
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[
0.5,
0.6064116358757019,
0
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[
0.16662253439426422,
0.39356014132499695,
0.5668064951896667
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0.833377480506897,
0.39356014132499695,
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0.833377480506897,
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0.43319350481033325
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[
0.16662253439426422,
0.6064398884773254,
0.5668064951896667
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[
0,
0.8935883641242981,
0
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[
0,
0.10641162842512131,
0
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[
0.5877877473831177,
0.9057836532592773,
0.8275464177131653
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[
0.41221222281455994,
0.9057836532592773,
0.17245358228683472
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[
0.41221222281455994,
0.09421636164188385,
0.17245358228683472
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[
0.5877877473831177,
0.09421636164188385,
0.8275464177131653
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[
0.5923404097557068,
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0.4076595902442932,
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0.9246827960014343,
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0.1348268836736679
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0.07531721889972687,
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0.8651731014251709
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0.5768827795982361,
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[
0.4231172204017639,
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0.6856265664100647
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0.5755327939987183,
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0.5755327939987183,
0.40605005621910095,
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[
0.4244672358036041,
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0.7398061156272888,
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[
0.2601938843727112,
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0.2468637377023697
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[
0.7412506341934204,
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[
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[
0.2587493658065796,
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[
0.7412506341934204,
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[
0.7457201480865479,
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[
0.25427988171577454,
0.09393498301506042,
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[
0.25427988171577454,
0.9060649871826172,
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[
0.7457201480865479,
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[
0.5933887958526611,
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0.38104334473609924
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[
0.4066111743450165,
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0.6189566254615784
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[
0.5923404097557068,
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[
0.08778776228427887,
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[
0.9122122526168823,
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0.9122122526168823,
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[
0.08778776228427887,
0.5942163467407227,
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[
0.09234041720628738,
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[
0.9076595902442932,
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[
0.42468276619911194,
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[
0.5753172039985657,
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0.9231172204017639,
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[
0.07688278704881668,
0.19105033576488495,
0.8650931119918823
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[
0.07688278704881668,
0.8089496493339539,
0.8650931119918823
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[
0.9231172204017639,
0.8089496493339539,
0.13490690290927887
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[
0.9244672060012817,
0.09394994378089905,
0.6856265664100647
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[
0.07553277164697647,
0.09394994378089905,
0.3143734037876129
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[
0.07553277164697647,
0.9060500264167786,
0.3143734037876129
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[
0.9244672060012817,
0.9060500264167786,
0.6856265664100647
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[
0.23980610072612762,
0.5,
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[
0.7601938843727112,
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[
0.2412506341934204,
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[
0.7587493658065796,
0.6912957429885864,
0.24460221827030182
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[
0.7587493658065796,
0.3087042272090912,
0.24460221827030182
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[
0.2412506341934204,
0.3087042272090912,
0.7553977966308594
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[
0.24572011828422546,
0.5939350128173828,
0.3066308796405792
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[
0.7542798519134521,
0.5939350128173828,
0.6933690905570984
],
[
0.7542798519134521,
0.4060650169849396,
0.6933690905570984
],
[
0.24572011828422546,
0.4060650169849396,
0.3066308796405792
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[
0.09338881820440292,
0.5,
0.38104334473609924
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[
0.9066112041473389,
0.5,
0.6189566254615784
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[
0.09234041720628738,
0.6912806630134583,
0.37752044200897217
],
[
0.9076595902442932,
0.6912806630134583,
0.6224795579910278
]
] |
{
"a": 17.77884864807129,
"b": 17.980445861816406,
"c": 6.231312274932861,
"alpha": 90,
"beta": 96.07630157470703,
"gamma": 90
}
| 12
|
WCl5
|
hard_negative
| false
| null | 0
| 0
| -0.944511
| true
|
[
"halide",
"metallic"
] | null |
mp-2717
|
[
"Ni",
"Zr"
] |
[
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 18
| 2
|
[
[
0.6087578535079956,
0,
0.7724591493606567
],
[
0.3912421762943268,
0,
0.22754088044166565
],
[
0.10875783860683441,
0.5,
0.7724591493606567
],
[
0.8912421464920044,
0.5,
0.22754088044166565
],
[
0,
0,
0.5
],
[
0.12766899168491364,
0.1665937900543213,
0.8433193564414978
],
[
0.8723310232162476,
0.1665937900543213,
0.1566806435585022
],
[
0.37233102321624756,
0.3334062099456787,
0.1566806435585022
],
[
0.6276689767837524,
0.3334062099456787,
0.8433193564414978
],
[
0.25,
0.25,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.6276689767837524,
0.6665937900543213,
0.8433193564414978
],
[
0.37233102321624756,
0.6665937900543213,
0.1566806435585022
],
[
0.8723310232162476,
0.8334062099456787,
0.1566806435585022
],
[
0.12766899168491364,
0.8334062099456787,
0.8433193564414978
],
[
0.75,
0.75,
0.5
],
[
0.25,
0.75,
0.5
]
] |
{
"a": 4.643040657043457,
"b": 8.15355396270752,
"c": 6.245612621307373,
"alpha": 90,
"beta": 106.14964294433594,
"gamma": 90
}
| 12
|
Zr2Ni7
|
hard_negative
| false
| null | 0
| 0
| -0.427306
| true
|
[
"metallic"
] | null |
mp-27182
|
[
"Br",
"Gd"
] |
[
64,
64,
64,
64,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16
| 2
|
[
[
0.5,
0.33371278643608093,
0
],
[
0.5,
0.6662871837615967,
0
],
[
0,
0.8337128162384033,
0
],
[
0,
0.16628721356391907,
0
],
[
0.2173442542552948,
0,
0.2464255392551422
],
[
0.7826557755470276,
0,
0.7535744309425354
],
[
0.24312765896320343,
0.8207381963729858,
0.7575182914733887
],
[
0.7568723559379578,
0.8207381963729858,
0.24248170852661133
],
[
0.7568723559379578,
0.17926183342933655,
0.24248170852661133
],
[
0.24312765896320343,
0.17926183342933655,
0.7575182914733887
],
[
0.7173442244529724,
0.5,
0.2464255392551422
],
[
0.2826557457447052,
0.5,
0.7535744309425354
],
[
0.7431276440620422,
0.32073816657066345,
0.7575182914733887
],
[
0.2568723261356354,
0.32073816657066345,
0.24248170852661133
],
[
0.2568723261356354,
0.6792618036270142,
0.24248170852661133
],
[
0.7431276440620422,
0.6792618036270142,
0.7575182914733887
]
] |
{
"a": 7.2979607582092285,
"b": 12.637354850769043,
"c": 6.967132568359375,
"alpha": 90,
"beta": 109.70674896240234,
"gamma": 90
}
| 12
|
GdBr3
|
general_inorganic
| false
| null | 2.2701
| 0
| -2.318358
| false
|
[
"halide"
] | null |
mp-27194
|
[
"Sn",
"I"
] |
[
50,
50,
50,
50,
50,
50,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 18
| 2
|
[
[
0,
0,
0
],
[
0.7312761545181274,
0,
0.6883364915847778
],
[
0.7687238454818726,
0.5,
0.31166353821754456
],
[
0.5,
0.5,
0
],
[
0.23127616941928864,
0.5,
0.6883364915847778
],
[
0.26872381567955017,
0,
0.31166353821754456
],
[
0.9172687530517578,
0,
0.2659353017807007
],
[
0.5827312469482422,
0.5,
0.7340646982192993
],
[
0.641395628452301,
0,
0.4404076337814331
],
[
0.858604371547699,
0.5,
0.5595923662185669
],
[
0.6432742476463318,
0,
0.07874926179647446
],
[
0.8567257523536682,
0.5,
0.9212507605552673
],
[
0.4172687828540802,
0.5,
0.2659353017807007
],
[
0.0827312245965004,
0,
0.7340646982192993
],
[
0.14139562845230103,
0.5,
0.4404076337814331
],
[
0.358604371547699,
0,
0.5595923662185669
],
[
0.1432742178440094,
0.5,
0.07874926179647446
],
[
0.3567257821559906,
0,
0.9212507605552673
]
] |
{
"a": 14.552135467529297,
"b": 4.491083145141602,
"c": 11.10183334350586,
"alpha": 90,
"beta": 91.82545471191406,
"gamma": 90
}
| 12
|
SnI2
|
general_inorganic
| false
| null | 1.7061
| 0
| -0.74475
| false
|
[
"halide"
] | null |
mp-27215
|
[
"Cr",
"I"
] |
[
24,
24,
53,
53,
53,
53
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.22363699972629547,
0.5,
0.2232619971036911
],
[
0.7763630151748657,
0.5,
0.7767379879951477
],
[
0.7236369848251343,
0,
0.2232619971036911
],
[
0.27636298537254333,
0,
0.7767379879951477
]
] |
{
"a": 7.870903968811035,
"b": 3.9469659328460693,
"c": 8.096375465393066,
"alpha": 90,
"beta": 115.39745330810547,
"gamma": 90
}
| 12
|
CrI2
|
general_inorganic
| false
| null | 0.2568
| 0.085391
| -0.557312
| false
|
[
"halide"
] | null |
mp-27258
|
[
"P",
"Au"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
79,
79,
79,
79,
79,
79,
79,
79
] | 20
| 2
|
[
[
0.1807844489812851,
0.5,
0.4661007523536682
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[
0.8192155361175537,
0.5,
0.5338992476463318
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0.3291708528995514,
0.878123939037323,
0.821424663066864
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0.670829176902771,
0.878123939037323,
0.17857535183429718
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0.621876060962677,
0.821424663066864
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0.1708291471004486,
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0.17857535183429718
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0.6807844638824463,
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0.4661007523536682
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0.5338992476463318
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0.829170823097229,
0.378123939037323,
0.821424663066864
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0.1708291471004486,
0.378123939037323,
0.17857535183429718
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0.3291708528995514,
0.1218760535120964,
0.821424663066864
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0.670829176902771,
0.1218760535120964,
0.17857535183429718
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0.6095057129859924,
0
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0.8904942870140076,
0
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[
0.75,
0.75,
0.5
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[
0,
0.10950572788715363,
0
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[
0.5,
0.3904942572116852,
0
],
[
0.75,
0.25,
0.5
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[
0.25,
0.25,
0.5
]
] |
{
"a": 5.8925981521606445,
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"c": 4.725769996643066,
"alpha": 90,
"beta": 107.56617736816406,
"gamma": 90
}
| 12
|
P3Au2
|
hard_negative
| false
| null | 0
| 0
| -0.163227
| true
|
[
"metallic"
] | null |
mp-2733
|
[
"Al",
"Mo"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42,
42,
42,
42,
42
] | 22
| 2
|
[
[
0.727766215801239,
0,
0.09026329964399338
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[
0.772233784198761,
0.5,
0.909736692905426
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0.5394629240036011,
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0.8205856680870056
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0.9605370759963989,
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0.17941434681415558
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0.8134508728981018,
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0.7220850586891174
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0.6865491271018982,
0.5,
0.27791494131088257
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0.6319623589515686,
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0.45824798941612244
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0.8680376410484314,
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0.5417519807815552
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0.2277662307024002,
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0.09026329964399338
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0.272233784198761,
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0.909736692905426
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0.03946290537714958,
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0.8205856680870056
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0.4605371057987213,
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0.17941434681415558
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0.7220850586891174
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0.1865490972995758,
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0.27791494131088257
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0.1319623440504074,
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0.45824798941612244
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0.3680376410484314,
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0.5417519807815552
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[
0,
0,
0
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[
0.9054327011108398,
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0.340535968542099
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[
0.5945672988891602,
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0.6594640016555786
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0.5,
0.5,
0
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[
0.40543273091316223,
0.5,
0.340535968542099
],
[
0.09456727653741837,
0,
0.6594640016555786
]
] |
{
"a": 9.170366287231445,
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"c": 10.025453567504883,
"alpha": 90,
"beta": 100.8868408203125,
"gamma": 90
}
| 12
|
Al8Mo3
|
hard_negative
| false
| null | 0
| 0
| -0.381624
| true
|
[
"metallic"
] | null |
mp-27397
|
[
"Br",
"Ir"
] |
[
77,
77,
77,
77,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16
| 2
|
[
[
0,
0.16664500534534454,
0
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[
0,
0.8333550095558167,
0
],
[
0.5,
0.6666449904441833,
0
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[
0.5,
0.33335500955581665,
0
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0.7522456645965576,
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0.24775435030460358,
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0.7199259996414185,
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0.22530150413513184
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[
0.28007400035858154,
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0.7746984958648682
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0.7522456645965576,
0.3238539695739746,
0.7750526666641235
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0.24775435030460358,
0.3238539695739746,
0.22494734823703766
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0.2522456645965576,
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0.7750526666641235
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0.7477543354034424,
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0.22494734823703766
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0.21992599964141846,
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0.22530150413513184
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0.7800740003585815,
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0.7746984958648682
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[
0.2522456645965576,
0.8238539695739746,
0.7750526666641235
],
[
0.7477543354034424,
0.8238539695739746,
0.22494734823703766
]
] |
{
"a": 6.4090399742126465,
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"c": 6.517714023590088,
"alpha": 90,
"beta": 108.25592041015625,
"gamma": 90
}
| 12
|
IrBr3
|
general_inorganic
| false
| null | 1.5604
| 0
| -0.708475
| false
|
[
"halide"
] | null |
mp-27513
|
[
"Cl",
"Sc"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 34
| 2
|
[
[
0.3146591782569885,
0.5,
0.46921971440315247
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[
0.18534083664417267,
0,
0.5307803153991699
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[
0.19104230403900146,
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0.297793447971344
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0.30895769596099854,
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0.702206552028656
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0.3317548334598541,
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0.24783864617347717
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0.16824516654014587,
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0.7521613240242004
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0
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0.46921971440315247
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0.6910423040390015,
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0.297793447971344
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0.8089576959609985,
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0.702206552028656
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0.8317548632621765,
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0.24783864617347717
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0.6682451367378235,
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0.7521613240242004
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0,
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0
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0.39030078053474426,
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0.12060991674661636
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0.10969922691583633,
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0.8793900609016418
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0.21722717583179474,
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0.14657703042030334
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0.28277280926704407,
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0.853422999382019
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0.05444139987230301,
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0.11678902059793472
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[
0.4455586075782776,
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0.8832109570503235
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0.10204639285802841,
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0.3578762114048004
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0.598074197769165
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[
0.41291263699531555,
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0.4019257724285126
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0.397953599691391,
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0.6421237587928772
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0.8903007507324219,
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0.12060991674661636
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0.6096992492675781,
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0.8793900609016418
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0.7172271609306335,
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0.14657703042030334
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0.7827728390693665,
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0.853422999382019
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[
0.5544413924217224,
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0.11678902059793472
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[
0.9455586075782776,
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0.8832109570503235
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[
0.6020463705062866,
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0.3578762114048004
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[
0.5870873332023621,
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0.598074197769165
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[
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0.5,
0.4019257724285126
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[
0.8979536294937134,
0,
0.6421237587928772
]
] |
{
"a": 18.99788475036621,
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"c": 12.370875358581543,
"alpha": 90,
"beta": 90.63897705078125,
"gamma": 90
}
| 12
|
Sc7Cl10
|
hard_negative
| false
| null | 0
| 0
| -1.892507
| true
|
[
"halide",
"metallic"
] | null |
mp-2751309
|
[
"Mn",
"Tm"
] |
[
69,
69,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26
| 2
|
[
[
0,
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0
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[
0.5,
0.5,
0
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[
0.5,
0,
0.5
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[
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0.75,
0.75,
0
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[
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0.60248863697052,
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0.89751136302948,
0.6132123470306396,
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0.39751139283180237,
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0.10248861461877823,
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[
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[
0.8365672826766968,
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[
0.6634327173233032,
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0.16343273222446442,
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[
0.3365672826766968,
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0.6439936757087708
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[
0.10248861461877823,
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[
0.39751139283180237,
0.11321232467889786,
0.7779275178909302
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[
0.89751136302948,
0.38678768277168274,
0.7779275178909302
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[
0.60248863697052,
0.11321232467889786,
0.22207249701023102
]
] |
{
"a": 5.054908752441406,
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"c": 6.765115261077881,
"alpha": 90,
"beta": 110.10423278808594,
"gamma": 90
}
| 12
|
TmMn12
|
hard_negative
| false
| null | 0
| 0
| -0.09265
| true
|
[
"metallic"
] | null |
mp-2760
|
[
"C",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22
| 2
|
[
[
0.7354927062988281,
0,
0.2643522322177887
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[
0.2645072937011719,
0,
0.7356477379798889
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[
0.2595539391040802,
0.8233574032783508,
0.2533169388771057
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[
0.7404460906982422,
0.8233574032783508,
0.7466830611228943
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0.7404460906982422,
0.17664259672164917,
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0.2595539391040802,
0.17664259672164917,
0.2533169388771057
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0.23549272119998932,
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0.2643522322177887
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[
0.7645072937011719,
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0.7356477379798889
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[
0.7595539093017578,
0.32335740327835083,
0.2533169388771057
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0.240446075797081,
0.32335740327835083,
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[
0.240446075797081,
0.6766425967216492,
0.7466830611228943
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[
0.7595539093017578,
0.6766425967216492,
0.2533169388771057
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[
0.5,
0,
0.5
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[
0.5,
0.16480277478694916,
0
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[
0.5,
0.8351972103118896,
0
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[
0.5,
0.3331519067287445,
0.5
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[
0.5,
0.6668481230735779,
0.5
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[
0,
0.5,
0.5
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[
0,
0.6648027896881104,
0
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[
0,
0.33519724011421204,
0
],
[
0,
0.8331518769264221,
0.5
],
[
0,
0.1668481081724167,
0.5
]
] |
{
"a": 5.521035194396973,
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"c": 5.5098958015441895,
"alpha": 90,
"beta": 109.66840362548828,
"gamma": 90
}
| 12
|
Nb6C5
|
hard_negative
| false
| null | 0
| 0
| -0.617065
| true
|
[
"metallic"
] | null |
mp-27630
|
[
"Cl",
"Cr"
] |
[
24,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.5,
0.6667320132255554,
0.5
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[
0.5,
0.3332679569721222,
0.5
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[
0,
0.1667320430278778,
0.5
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[
0,
0.8332679867744446,
0.5
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[
0.7480722069740295,
0.8220178484916687,
0.7224481105804443
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[
0.25192779302597046,
0.8220178484916687,
0.27755188941955566
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[
0.21349641680717468,
0,
0.7234171628952026
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[
0.7865036129951477,
0,
0.27658283710479736
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[
0.7480722069740295,
0.1779821515083313,
0.7224481105804443
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[
0.25192779302597046,
0.1779821515083313,
0.27755188941955566
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[
0.24807220697402954,
0.3220178484916687,
0.7224481105804443
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[
0.7519277930259705,
0.3220178484916687,
0.27755188941955566
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[
0.7134963870048523,
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0.7234171628952026
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[
0.2865035831928253,
0.5,
0.27658283710479736
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[
0.24807220697402954,
0.6779821515083313,
0.7224481105804443
],
[
0.7519277930259705,
0.6779821515083313,
0.27755188941955566
]
] |
{
"a": 6.000102996826172,
"b": 10.383056640625,
"c": 6.289957046508789,
"alpha": 90,
"beta": 107.49327087402344,
"gamma": 90
}
| 12
|
CrCl3
|
general_inorganic
| false
| null | 0.1468
| 0.000541
| -1.425004
| false
|
[
"halide"
] | null |
mp-27666
|
[
"Cl",
"Ir"
] |
[
77,
77,
77,
77,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.5,
0.6666300892829895,
0
],
[
0,
0.8333699107170105,
0
],
[
0,
0.1666300743818283,
0
],
[
0.5,
0.3333699405193329,
0
],
[
0.7533915042877197,
0.6759353876113892,
0.7767132520675659
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[
0.24660848081111908,
0.6759353876113892,
0.2232867330312729
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[
0.21893593668937683,
0,
0.22387230396270752
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[
0.7810640335083008,
0,
0.7761276960372925
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[
0.2533915340900421,
0.8240646123886108,
0.7767132520675659
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[
0.7466084957122803,
0.8240646123886108,
0.2232867330312729
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[
0.2533915340900421,
0.17593538761138916,
0.7767132520675659
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[
0.7466084957122803,
0.17593538761138916,
0.2232867330312729
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[
0.7189359664916992,
0.5,
0.22387230396270752
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[
0.28106406331062317,
0.5,
0.7761276960372925
],
[
0.7533915042877197,
0.32406461238861084,
0.7767132520675659
],
[
0.24660848081111908,
0.32406461238861084,
0.2232867330312729
]
] |
{
"a": 6.080683708190918,
"b": 10.535226821899414,
"c": 6.116705417633057,
"alpha": 90,
"beta": 108.38031005859375,
"gamma": 90
}
| 12
|
IrCl3
|
general_inorganic
| false
| null | 1.897
| 0.000809
| -0.623958
| false
|
[
"halide"
] | null |
mp-27678
|
[
"Cl",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
[
0.6374755501747131,
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0.2916957437992096
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[
0.3625244200229645,
0.5,
0.7083042860031128
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0.41131526231765747,
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0.04944754019379616
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0.5886847376823425,
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0.9505524635314941
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0.13747556507587433,
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0.2916957437992096
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0.8625244498252869,
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0.7083042860031128
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0.08868473768234253,
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0.45244482159614563,
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0.5475552082061768,
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0.736594021320343
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0.7708346247673035,
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[
0.22916540503501892,
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0.11784117668867111
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[
0.3407769203186035,
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0.4920034408569336
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0.6592230796813965,
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0.5079965591430664
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0.9524447917938232,
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0.263405978679657
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0.047555189579725266,
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0.736594021320343
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0.2708345949649811,
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0.7291653752326965,
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0.11784117668867111
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0.8407769203186035,
0.5,
0.4920034408569336
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[
0.1592230647802353,
0.5,
0.5079965591430664
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] |
{
"a": 15.266189575195312,
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"c": 10.181021690368652,
"alpha": 90,
"beta": 118.47745513916016,
"gamma": 90
}
| 12
|
Y2Cl3
|
general_inorganic
| false
| null | 0.7607
| 0
| -2.092602
| false
|
[
"halide"
] | null |
mp-27708
|
[
"I",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 32
| 2
|
[
[
0.7529430389404297,
0.5,
0.6095830202102661
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0.7470569610595703,
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0.3904169797897339
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0.9975587129592896,
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0.8924040794372559
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0.24433349072933197
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0.7472476363182068
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0.2470569610595703,
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0.0024412600323557854,
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0.10759589821100235
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0.49755874276161194,
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0.8924040794372559
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0.19563184678554535,
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0.24433349072933197
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0.30436813831329346,
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0.7556664943695068
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0.05855003371834755,
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0.2527523934841156
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0.44144997000694275,
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0.6362202763557434
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0.8539113998413086
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0.3699514865875244,
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0.1300484985113144,
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0.5,
0.06296458095312119
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[
0.3691187798976898,
0,
0.9370354413986206
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] |
{
"a": 15.171903610229492,
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"c": 20.829448699951172,
"alpha": 90,
"beta": 94.68458557128906,
"gamma": 90
}
| 12
|
BiI
|
general_inorganic
| false
| null | 0.927
| 0.02794
| -0.482984
| false
|
[
"halide"
] | null |
mp-27770
|
[
"Cl",
"Rh"
] |
[
45,
45,
45,
45,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.5,
0.6666437387466431,
0
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0.5,
0.33335626125335693,
0
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[
0,
0.16664375364780426,
0
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0,
0.8333562612533569,
0
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0.25149112939834595,
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0.7768271565437317
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[
0.748508870601654,
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0.2231728434562683
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0.22169388830661774,
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0.22381524741649628
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0.7761847376823425
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[
0.25149112939834595,
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0.2231728434562683
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0.751491129398346,
0.6757135391235352,
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0.24850887060165405,
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0.2231728434562683
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0.22381524741649628
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0.751491129398346,
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0.7768271565437317
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[
0.24850887060165405,
0.32428646087646484,
0.2231728434562683
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] |
{
"a": 6.000551223754883,
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"c": 6.200986385345459,
"alpha": 90,
"beta": 108.42469787597656,
"gamma": 90
}
| 12
|
RhCl3
|
general_inorganic
| false
| null | 1.5212
| 0
| -0.784634
| false
|
[
"halide"
] | null |
mp-27793
|
[
"Se",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | 24
| 2
|
[
[
0.7819046378135681,
0,
0.8784390091896057
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[
0.7180953621864319,
0.5,
0.12156098335981369
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0.9148982167243958,
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0.6020722985267639
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[
0.5851017832756042,
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0.3979277014732361
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0.585566520690918,
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0.6446307301521301
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0.914433479309082,
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0.35536929965019226
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0.7430673837661743,
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0.3769270181655884
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0.7569326162338257,
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0.6230729818344116
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[
0.2819046378135681,
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0.8784390091896057
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0.21809537708759308,
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0.12156098335981369
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[
0.41489821672439575,
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0.6020722985267639
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0.08510178327560425,
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0.3979277014732361
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0.08556655049324036,
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0.6446307301521301
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0.41443344950675964,
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0.35536929965019226
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0.24306736886501312,
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0.3769270181655884
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[
0.2569326162338257,
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0.6230729818344116
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[
0.8598139882087708,
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0.1409691721200943
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[
0.6401860117912292,
0.5,
0.8590308427810669
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[
0.576126754283905,
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0.18467317521572113
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[
0.923873245716095,
0.5,
0.8153268098831177
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[
0.35981398820877075,
0.5,
0.1409691721200943
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[
0.14018602669239044,
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0.8590308427810669
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[
0.07612673193216324,
0.5,
0.18467317521572113
],
[
0.42387327551841736,
0,
0.8153268098831177
]
] |
{
"a": 14.119065284729004,
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"c": 9.38402271270752,
"alpha": 90,
"beta": 92.40301513671875,
"gamma": 90
}
| 12
|
Nb2Se
|
hard_negative
| false
| null | 0
| 0
| -0.598921
| true
|
[
"metallic"
] | null |
mp-2780
|
[
"Fe",
"Se"
] |
[
26,
26,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 2
|
[
[
0,
0,
0
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[
0.26144498586654663,
0,
0.3097369968891144
],
[
0.23855499923229218,
0.5,
0.6902629733085632
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[
0.5,
0.5,
0
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[
0.7614449858665466,
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0.3097369968891144
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[
0.7385550141334534,
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0.6902629733085632
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[
0.36505499482154846,
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0.022453000769019127
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[
0.13494500517845154,
0.5,
0.9775469899177551
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0.10486199706792831,
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0.43980899453163147
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[
0.3951379954814911,
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0.5601909756660461
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[
0.8650550246238708,
0.5,
0.022453000769019127
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[
0.6349449753761292,
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0.9775469899177551
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[
0.6048619747161865,
0.5,
0.43980899453163147
],
[
0.8951380252838135,
0,
0.5601909756660461
]
] |
{
"a": 12.208215713500977,
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"c": 6.082090854644775,
"alpha": 90,
"beta": 116.55982208251953,
"gamma": 90
}
| 12
|
Fe3Se4
|
hard_negative
| false
| null | 0
| 0.079471
| -0.497789
| true
|
[
"metallic"
] | null |
mp-27840
|
[
"Cr",
"Se"
] |
[
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 2
|
[
[
0.5,
0,
0.5
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[
0.2618313133716583,
0.5,
0.780443549156189
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[
0.23816868662834167,
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0.21955645084381104
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[
0,
0.5,
0.5
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[
0.7618313431739807,
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0.780443549156189
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[
0.7381686568260193,
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0.21955645084381104
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[
0.1346386820077896,
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0.4786192774772644
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[
0.3653613328933716,
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0.5213807225227356
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[
0.12395720928907394,
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0.9514151811599731
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[
0.37604278326034546,
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0.048584841191768646
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0.6346386671066284,
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0.4786192774772644
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[
0.8653613328933716,
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0.5213807225227356
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[
0.6239572167396545,
0,
0.9514151811599731
],
[
0.8760427832603455,
0.5,
0.048584841191768646
]
] |
{
"a": 13.36612319946289,
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"c": 6.417184829711914,
"alpha": 90,
"beta": 117.1032485961914,
"gamma": 90
}
| 12
|
Cr3Se4
|
hard_negative
| false
| null | 0
| 0.005111
| -0.766725
| true
|
[
"metallic"
] | null |
mp-27871
|
[
"Br",
"Rh"
] |
[
45,
45,
45,
45,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16
| 2
|
[
[
0.5,
0.33335667848587036,
0
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[
0.5,
0.6666433215141296,
0
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[
0,
0.8333566784858704,
0
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[
0,
0.16664330661296844,
0
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[
0.2212112694978714,
0,
0.22654369473457336
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[
0.7787887454032898,
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0.7734562754631042
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[
0.25126150250434875,
0.8239002823829651,
0.7742514610290527
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[
0.7487384676933289,
0.8239002823829651,
0.22574852406978607
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[
0.7487384676933289,
0.17609968781471252,
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[
0.25126150250434875,
0.17609968781471252,
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[
0.7212112545967102,
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0.22654369473457336
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0.2787887156009674,
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0.7734562754631042
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[
0.7512615323066711,
0.3239003121852875,
0.7742514610290527
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[
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0.3239003121852875,
0.22574852406978607
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[
0.24873849749565125,
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0.22574852406978607
],
[
0.7512615323066711,
0.6760997176170349,
0.7742514610290527
]
] |
{
"a": 6.354367256164551,
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"c": 6.541418075561523,
"alpha": 90,
"beta": 108.23155975341797,
"gamma": 90
}
| 12
|
RhBr3
|
general_inorganic
| false
| null | 1.2584
| 0
| -0.845797
| false
|
[
"halide"
] | null |
mp-2793
|
[
"Se",
"Au"
] |
[
79,
79,
79,
79,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0.5,
0.5
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[
0,
0,
0
],
[
0.5,
0,
0.5
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[
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0.5,
0
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[
0.6491988897323608,
0.5,
0.7268558740615845
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[
0.8508011102676392,
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0.27314409613609314
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[
0.14919888973236084,
0,
0.7268558740615845
],
[
0.35080111026763916,
0.5,
0.27314409613609314
]
] |
{
"a": 8.789392471313477,
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"c": 6.359354019165039,
"alpha": 90,
"beta": 104.58341979980469,
"gamma": 90
}
| 12
|
AuSe
|
general_inorganic
| false
| null | 0.2628
| 0
| -0.140219
| false
| null | null |
mp-28034
|
[
"P",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 72
| 2
|
[
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0.781724214553833,
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0.5335536003112793,
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[
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[
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[
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[
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| 12
|
Cu2P7
|
general_inorganic
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mp-28704
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[
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| 12
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Cr4As3
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hard_negative
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[
"metallic"
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mp-28879
|
[
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| 12
|
Ca5P8
|
general_inorganic
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mp-28910
|
[
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[
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| 12
|
CrS2
|
hard_negative
| false
| null | 0
| 0.007822
| -0.861366
| true
|
[
"sulfide",
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mp-28916
|
[
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{
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| 12
|
Mn3As2
|
hard_negative
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| 0.058996
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| true
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[
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mp-29055
|
[
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[
19,
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| 2
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| 12
|
KSb2
|
general_inorganic
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mp-29465
|
[
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| 12
|
TaCl4
|
general_inorganic
| false
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| 0.025108
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[
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mp-29554
|
[
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| 12
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WBr5
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hard_negative
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mp-29831
|
[
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| 12
|
TaCl5
|
general_inorganic
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| 0
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[
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mp-29841
|
[
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{
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| 12
|
Rh3S4
|
hard_negative
| false
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| 0
| -0.606263
| true
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[
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mp-29973
|
[
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{
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| 12
|
SrN
|
hard_negative
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| 0
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| true
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[
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mp-30021
|
[
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51,
51,
51
] | 18
| 2
|
[
[
0.8995880484580994,
0,
0.6086137294769287
],
[
0.10041193664073944,
0,
0.3913862705230713
],
[
0.24538016319274902,
0,
0.8335084915161133
],
[
0.754619836807251,
0,
0.16649149358272552
],
[
0,
0,
0
],
[
0.39958804845809937,
0.5,
0.6086137294769287
],
[
0.6004119515419006,
0.5,
0.3913862705230713
],
[
0.745380163192749,
0.5,
0.8335084915161133
],
[
0.254619836807251,
0.5,
0.16649149358272552
],
[
0.5,
0.5,
0
],
[
0.044303931295871735,
0.5,
0.8233788013458252
],
[
0.9556960463523865,
0.5,
0.176621213555336
],
[
0.10506188124418259,
0.5,
0.608346164226532
],
[
0.8949381113052368,
0.5,
0.391653835773468
],
[
0.5443039536476135,
0,
0.8233788013458252
],
[
0.45569607615470886,
0,
0.176621213555336
],
[
0.6050618886947632,
0,
0.608346164226532
],
[
0.3949381113052368,
0,
0.391653835773468
]
] |
{
"a": 12.446124076843262,
"b": 5.487554550170898,
"c": 11.351258277893066,
"alpha": 90,
"beta": 111.69548034667969,
"gamma": 90
}
| 12
|
K5Sb4
|
hard_negative
| false
| null | 0
| 0
| -0.57593
| true
|
[
"metallic"
] | null |
mp-30410
|
[
"Mn",
"Au"
] |
[
25,
25,
25,
25,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 14
| 2
|
[
[
0.9228567481040955,
0.5,
0.28098928928375244
],
[
0.5771432518959045,
0,
0.7190107107162476
],
[
0.42285677790641785,
0,
0.28098928928375244
],
[
0.07714322954416275,
0.5,
0.7190107107162476
],
[
0.636759877204895,
0.5,
0.4326688051223755
],
[
0.7874031066894531,
0.5,
0.8555487990379333
],
[
0.7125968933105469,
0,
0.14445118606090546
],
[
0.863240122795105,
0,
0.5673311948776245
],
[
0,
0,
0
],
[
0.1367598921060562,
0,
0.4326688051223755
],
[
0.2874031066894531,
0,
0.8555487990379333
],
[
0.21259689331054688,
0.5,
0.14445118606090546
],
[
0.3632400929927826,
0.5,
0.5673311948776245
],
[
0.5,
0.5,
0
]
] |
{
"a": 9.256903648376465,
"b": 3.9127843379974365,
"c": 6.570148944854736,
"alpha": 90,
"beta": 97.1241683959961,
"gamma": 90
}
| 12
|
Mn2Au5
|
hard_negative
| false
| null | 0
| 0.014431
| -0.300842
| true
|
[
"metallic"
] | null |
mp-30464
|
[
"Pd",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 28
| 2
|
[
[
0.10045947134494781,
0.5,
0.9046348333358765
],
[
0.3995405435562134,
0,
0.09536515176296234
],
[
0.37075281143188477,
0.5,
0.6453329920768738
],
[
0.12924718856811523,
0,
0.35466697812080383
],
[
0.6004594564437866,
0,
0.9046348333358765
],
[
0.8995405435562134,
0.5,
0.09536515176296234
],
[
0.8707528114318848,
0,
0.6453329920768738
],
[
0.6292471885681152,
0.5,
0.35466697812080383
],
[
0.27335888147354126,
0.7485936284065247,
0.23584933578968048
],
[
0.22664111852645874,
0.24859361350536346,
0.7641506791114807
],
[
0.22664111852645874,
0.7514063715934753,
0.7641506791114807
],
[
0.27335888147354126,
0.25140637159347534,
0.23584933578968048
],
[
0,
0.2514524757862091,
0.5
],
[
0.5,
0.2485475242137909,
0.5
],
[
0.09634644538164139,
0,
0.911350667476654
],
[
0.4036535620689392,
0.5,
0.08864933997392654
],
[
0.36699748039245605,
0,
0.6419083476066589
],
[
0.13300251960754395,
0.5,
0.35809165239334106
],
[
0.7733588814735413,
0.24859361350536346,
0.23584933578968048
],
[
0.7266411185264587,
0.7485936284065247,
0.7641506791114807
],
[
0.7266411185264587,
0.25140637159347534,
0.7641506791114807
],
[
0.7733588814735413,
0.7514063715934753,
0.23584933578968048
],
[
0.5,
0.7514524459838867,
0.5
],
[
0,
0.7485475540161133,
0.5
],
[
0.5963464379310608,
0.5,
0.911350667476654
],
[
0.9036535620689392,
0,
0.08864933997392654
],
[
0.866997480392456,
0.5,
0.6419083476066589
],
[
0.633002519607544,
0,
0.35809165239334106
]
] |
{
"a": 14.303813934326172,
"b": 5.869078636169434,
"c": 6.8021440505981445,
"alpha": 90,
"beta": 117.31226348876953,
"gamma": 90
}
| 12
|
Bi2Pd5
|
hard_negative
| false
| null | 0
| 0
| -0.250986
| true
|
[
"metallic"
] | null |
mp-30568
|
[
"Co",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
27,
27
] | 28
| 2
|
[
[
0,
0,
0
],
[
0.8865811824798584,
0.5,
0.0662599578499794
],
[
0.11341878771781921,
0.5,
0.9337400197982788
],
[
0.2782324552536011,
0.5,
0.6295250058174133
],
[
0.7217675447463989,
0.5,
0.37047499418258667
],
[
0.9234278202056885,
0.29459771513938904,
0.6817200779914856
],
[
0.07657217234373093,
0.29459771513938904,
0.3182799220085144
],
[
0.07657217234373093,
0.7054023146629333,
0.3182799220085144
],
[
0.9234278202056885,
0.7054023146629333,
0.6817200779914856
],
[
0.823652446269989,
0.17993345856666565,
0.200949564576149
],
[
0.1763475239276886,
0.17993345856666565,
0.7990504503250122
],
[
0.1763475239276886,
0.820066511631012,
0.7990504503250122
],
[
0.823652446269989,
0.820066511631012,
0.200949564576149
],
[
0.5,
0.5,
0
],
[
0.3865812122821808,
0,
0.0662599578499794
],
[
0.6134188175201416,
0,
0.9337400197982788
],
[
0.7782324552536011,
0,
0.6295250058174133
],
[
0.22176754474639893,
0,
0.37047499418258667
],
[
0.4234278202056885,
0.7945976853370667,
0.6817200779914856
],
[
0.5765721797943115,
0.7945976853370667,
0.3182799220085144
],
[
0.5765721797943115,
0.20540228486061096,
0.3182799220085144
],
[
0.4234278202056885,
0.20540228486061096,
0.6817200779914856
],
[
0.3236524760723114,
0.679933488368988,
0.200949564576149
],
[
0.676347553730011,
0.679933488368988,
0.7990504503250122
],
[
0.676347553730011,
0.32006654143333435,
0.7990504503250122
],
[
0.3236524760723114,
0.32006654143333435,
0.200949564576149
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 10.595626831054688,
"b": 7.445554733276367,
"c": 5.026605606079102,
"alpha": 90,
"beta": 101.39103698730469,
"gamma": 90
}
| 12
|
Zn13Co
|
hard_negative
| false
| null | 0
| 0
| -0.040924
| true
|
[
"metallic"
] | null |
mp-30952
|
[
"Cl",
"Ga"
] |
[
31,
31,
31,
31,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.6573907136917114,
0,
0.5873244404792786
],
[
0.3426092863082886,
0,
0.41267552971839905
],
[
0.15739069879055023,
0.5,
0.5873244404792786
],
[
0.8426092863082886,
0.5,
0.41267552971839905
],
[
0,
0.26406651735305786,
0.5
],
[
0,
0.7359334826469421,
0.5
],
[
0.8044006824493408,
0.5,
0.6677934527397156
],
[
0.19559934735298157,
0.5,
0.3322065472602844
],
[
0.18502087891101837,
0,
0.060206469148397446
],
[
0.8149791359901428,
0,
0.9397935271263123
],
[
0.5,
0.7640665173530579,
0.5
],
[
0.5,
0.23593346774578094,
0.5
],
[
0.30440065264701843,
0,
0.6677934527397156
],
[
0.6955993175506592,
0,
0.3322065472602844
],
[
0.6850208640098572,
0.5,
0.060206469148397446
],
[
0.31497910618782043,
0.5,
0.9397935271263123
]
] |
{
"a": 12.140838623046875,
"b": 6.915770053863525,
"c": 7.167110919952393,
"alpha": 90,
"beta": 125.39718627929688,
"gamma": 90
}
| 12
|
GaCl3
|
general_inorganic
| false
| null | 4.1775
| 0
| -1.220235
| false
|
[
"halide"
] | null |
mp-30985
|
[
"Br",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 26
| 2
|
[
[
0.12850427627563477,
0,
0.5625185370445251
],
[
0.8714957237243652,
0,
0.43748146295547485
],
[
0.3191277086734772,
0,
0.6434798240661621
],
[
0.6808722615242004,
0,
0.3565201759338379
],
[
0.27060607075691223,
0.5,
0.8432287573814392
],
[
0.7293938994407654,
0.5,
0.1567712128162384
],
[
0.6285042762756348,
0.5,
0.5625185370445251
],
[
0.37149572372436523,
0.5,
0.43748146295547485
],
[
0.8191277384757996,
0.5,
0.6434798240661621
],
[
0.18087227642536163,
0.5,
0.3565201759338379
],
[
0.7706061005592346,
0,
0.8432287573814392
],
[
0.22939391434192657,
0,
0.1567712128162384
],
[
0,
0.5,
0.5
],
[
0.05281773954629898,
0,
0.2728078067302704
],
[
0.9471822381019592,
0,
0.7271921634674072
],
[
0.16485542058944702,
0,
0.8465783596038818
],
[
0.835144579410553,
0,
0.15342167019844055
],
[
0.3941846489906311,
0,
0.942672610282898
],
[
0.6058153510093689,
0,
0.05732738971710205
],
[
0.5,
0,
0.5
],
[
0.5528177618980408,
0.5,
0.2728078067302704
],
[
0.4471822679042816,
0.5,
0.7271921634674072
],
[
0.664855420589447,
0.5,
0.8465783596038818
],
[
0.335144579410553,
0.5,
0.15342167019844055
],
[
0.8941846489906311,
0.5,
0.942672610282898
],
[
0.1058153435587883,
0.5,
0.05732738971710205
]
] |
{
"a": 21.04484748840332,
"b": 3.796135902404785,
"c": 11.773419380187988,
"alpha": 90,
"beta": 123.85594940185547,
"gamma": 90
}
| 12
|
Tb6Br7
|
hard_negative
| false
| null | 0
| 0.045527
| -1.572134
| true
|
[
"halide",
"metallic"
] | null |
mp-30999
|
[
"Cl",
"Cu"
] |
[
29,
29,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.7759314775466919,
0.5,
0.7737365365028381
],
[
0.2240685522556305,
0.5,
0.22626344859600067
],
[
0.2759314477443695,
0,
0.7737365365028381
],
[
0.7240685224533081,
0,
0.22626344859600067
]
] |
{
"a": 6.92934513092041,
"b": 3.3070406913757324,
"c": 6.851109504699707,
"alpha": 90,
"beta": 119.2906494140625,
"gamma": 90
}
| 12
|
CuCl2
|
hard_negative
| false
| null | 0
| 0
| -0.670026
| true
|
[
"halide",
"metallic"
] | null |
mp-31007
|
[
"Br",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 26
| 2
|
[
[
0.14118699729442596,
0,
0.6524029970169067
],
[
0.8588129878044128,
0,
0.34759700298309326
],
[
0.985496997833252,
0.5,
0.6234250068664551
],
[
0.014503000304102898,
0.5,
0.3765749931335449
],
[
0,
0,
0
],
[
0.6411870121955872,
0.5,
0.6524029970169067
],
[
0.35881298780441284,
0.5,
0.34759700298309326
],
[
0.48549699783325195,
0,
0.6234250068664551
],
[
0.514503002166748,
0,
0.3765749931335449
],
[
0.5,
0.5,
0
],
[
0.03243599832057953,
0,
0.23045200109481812
],
[
0.9675639867782593,
0,
0.7695479989051819
],
[
0.20305299758911133,
0.5,
0.5743579864501953
],
[
0.7969470024108887,
0.5,
0.4256420135498047
],
[
0.36673200130462646,
0,
0.8975589871406555
],
[
0.8273820281028748,
0.5,
0.16834500432014465
],
[
0.17261800169944763,
0.5,
0.8316550254821777
],
[
0.6332679986953735,
0,
0.10244099795818329
],
[
0.5324360132217407,
0.5,
0.23045200109481812
],
[
0.4675639867782593,
0.5,
0.7695479989051819
],
[
0.7030529975891113,
0,
0.5743579864501953
],
[
0.29694700241088867,
0,
0.4256420135498047
],
[
0.8667320013046265,
0.5,
0.8975589871406555
],
[
0.32738199830055237,
0,
0.16834500432014465
],
[
0.6726179718971252,
0,
0.8316550254821777
],
[
0.13326799869537354,
0.5,
0.10244099795818329
]
] |
{
"a": 20.352453231811523,
"b": 3.942620038986206,
"c": 14.122252464294434,
"alpha": 90,
"beta": 131.63543701171875,
"gamma": 90
}
| 12
|
Tb5Br8
|
hard_negative
| false
| null | 0
| 0.02076
| -1.827996
| true
|
[
"halide",
"metallic"
] | null |
mp-31019
|
[
"Al",
"Cr"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 104
| 2
|
[
[
0,
0.5,
0.5
],
[
0.11505179107189178,
0.5,
0.22801904380321503
],
[
0.3849482238292694,
0,
0.7719809412956238
],
[
0.29183855652809143,
0,
0.5137264728546143
],
[
0.20816144347190857,
0.5,
0.48627349734306335
],
[
0.3740415871143341,
0,
0.36652928590774536
],
[
0.1259584128856659,
0.5,
0.6334707140922546
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{
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| 12
|
Al45Cr7
|
hard_negative
| false
| null | 0
| 0
| -0.093453
| true
|
[
"metallic"
] | null |
mp-31040
|
[
"Cl",
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[
41,
41,
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17,
17,
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17,
17,
17,
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17,
17,
17,
17,
17
] | 20
| 2
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{
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"gamma": 90
}
| 12
|
NbCl4
|
general_inorganic
| false
| null | 1.0797
| 0
| -1.412415
| false
|
[
"halide"
] | null |
mp-31049
|
[
"O",
"Nd"
] |
[
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
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{
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}
| 12
|
NdO2
|
general_inorganic
| false
| null | 3.4112
| 0
| -3.159658
| false
|
[
"oxide"
] | null |
mp-31404
|
[
"Mg",
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[
12,
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12,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14
] | 22
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{
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}
| 12
|
Mg5Si6
|
hard_negative
| false
| null | 0
| 0.260357
| 0.186313
| true
|
[
"metallic"
] | null |
mp-31467
|
[
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[
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{
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| 12
|
Ga3Pd7
|
hard_negative
| false
| null | 0
| 0.000847
| -0.5883
| true
|
[
"metallic"
] | null |
mp-31485
|
[
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[
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| 12
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Ga5Pd13
|
hard_negative
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[
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mp-3216667
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[
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| 12
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Yb5Se7
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mp-3216688
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| 12
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YbGa4
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hard_negative
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[
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mp-32679
|
[
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Nb10C7
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mp-32727
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| 12
|
Y3Se4
|
hard_negative
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mp-32795
|
[
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| 12
|
Re3O8
|
hard_negative
| false
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| 0.189491
| -1.880316
| true
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[
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mp-484
|
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| 12
|
Te3As2
|
general_inorganic
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mp-504759
|
[
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| 12
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Nb12O29
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hard_negative
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mp-540538
|
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| 12
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Ga4Fe3
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mp-541594
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| 12
|
Sc8Te3
|
hard_negative
| false
| null | 0
| 0.012473
| -0.776066
| true
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[
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mp-541637
|
[
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| 12
|
Er4I5
|
hard_negative
| false
| null | 0
| 0.06875
| -1.136747
| true
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[
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mp-542449
|
[
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0.8089444041252136,
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[
0.024182455614209175,
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{
"a": 18.687650680541992,
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"alpha": 90,
"beta": 134.3145751953125,
"gamma": 90
}
| 12
|
Sc5Cl8
|
hard_negative
| false
| null | 0
| 0
| -1.973734
| true
|
[
"halide",
"metallic"
] | null |
mp-542454
|
[
"As",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 20
| 2
|
[
[
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0.6283861994743347
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0.37077596783638
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[
0.10469641536474228,
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0.6292240023612976
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] |
{
"a": 13.397933959960938,
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"alpha": 90,
"beta": 124.69828033447266,
"gamma": 90
}
| 12
|
Mo2As3
|
hard_negative
| false
| null | 0
| 0
| -0.303616
| true
|
[
"metallic"
] | null |
mp-542634
|
[
"Te",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20
| 2
|
[
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0.8545435667037964
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0.8026857972145081,
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0.2856409549713135
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0.7143590450286865
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0.9025277495384216,
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0.030199669301509857
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0.09747226536273956,
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0.9698003530502319
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0.5725274085998535,
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0.4274725615978241,
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0.6371449828147888
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0.30268576741218567,
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0.2856409549713135
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0.6973142027854919,
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0.7143590450286865
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0.40252774953842163,
0.5,
0.030199669301509857
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[
0.5974722504615784,
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] |
{
"a": 15.23298168182373,
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"alpha": 90,
"beta": 123.89471435546875,
"gamma": 90
}
| 12
|
Ta2Te3
|
hard_negative
| false
| null | 0
| 0
| -0.606276
| true
|
[
"metallic"
] | null |
mp-542812
|
[
"Ga",
"Te"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 24
| 2
|
[
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0.9570889472961426,
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0.5429110527038574,
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0.15224987268447876,
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0.05486750975251198
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0.3355245292186737,
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0.1644754558801651,
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0.6716033816337585
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0.4570889174938202,
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0.6765711903572083
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[
0.042911071330308914,
0.5,
0.32342877984046936
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] |
{
"a": 18.062969207763672,
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"alpha": 90,
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"gamma": 90
}
| 12
|
GaTe
|
general_inorganic
| false
| null | 1.0066
| 0
| -0.442993
| false
| null | null |
mp-542910
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
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0.6373599767684937,
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0.29897400736808777,
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0.7704430222511292
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0.4199509918689728,
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0.7184900045394897,
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0.7815099954605103,
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0.5,
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[
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0.8541679978370667
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[
0.28150999546051025,
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] |
{
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"alpha": 90,
"beta": 92.12017059326172,
"gamma": 90
}
| 12
|
V7O3
|
hard_negative
| false
| null | 0
| 0.83108
| -0.436194
| true
|
[
"oxide",
"metallic"
] | null |
mp-551470
|
[
"O",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
8,
8,
8,
8
] | 12
| 2
|
[
[
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0.42154988646507263,
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0.578450083732605,
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0.7506832480430603
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[
0.921549916267395,
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] |
{
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"alpha": 90,
"beta": 98.87140655517578,
"gamma": 90
}
| 12
|
Tl2O
|
general_inorganic
| false
| null | 0.5194
| 0.000043
| -0.814049
| false
|
[
"oxide"
] | null |
mp-554278
|
[
"O",
"Ti"
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[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
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[
0.6380689740180969,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 12
|
TiO2
|
general_inorganic
| false
| null | 2.6774
| 0.006417
| -3.501638
| false
|
[
"oxide"
] | null |
mp-555159
|
[
"O",
"Pr"
] |
[
59,
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59,
59,
59,
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59,
59,
59,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 30
| 2
|
[
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[
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] |
{
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}
| 12
|
Pr2O3
|
general_inorganic
| false
| null | 3.5518
| 0.005527
| -3.723743
| false
|
[
"oxide"
] | null |
mp-555574
|
[
"O",
"Dy"
] |
[
66,
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66,
66,
66,
66,
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66,
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8,
8,
8,
8,
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8,
8,
8,
8,
8
] | 30
| 2
|
[
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| 12
|
Dy2O3
|
general_inorganic
| false
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| false
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[
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mp-556253
|
[
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| 12
|
Tm2O3
|
general_inorganic
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[
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mp-556477
|
[
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| 12
|
Lu2O3
|
general_inorganic
| false
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| -4.076956
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[
"oxide"
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mp-556584
|
[
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| 12
|
Pm2O3
|
general_inorganic
| false
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[
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mp-556995
|
[
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| 12
|
Nd2O3
|
general_inorganic
| false
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[
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mp-557691
|
[
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| 12
|
La2O3
|
general_inorganic
| false
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[
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mp-558336
|
[
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{
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| 12
|
Ho2O3
|
general_inorganic
| false
| null | 4.0575
| 0.031686
| -3.995873
| false
|
[
"oxide"
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mp-558573
|
[
"O",
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[
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| 2
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{
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}
| 12
|
Y2O3
|
general_inorganic
| false
| null | 3.9557
| 0.034228
| -3.919644
| false
|
[
"oxide"
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mp-558748
|
[
"O",
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{
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| 12
|
Sc2O3
|
general_inorganic
| false
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| 0.065858
| -3.902874
| false
|
[
"oxide"
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mp-559964
|
[
"O",
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{
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}
| 12
|
Ti6O11
|
hard_negative
| false
| null | 0
| 0.010498
| -3.4383
| true
|
[
"oxide",
"metallic"
] | null |
mp-560236
|
[
"F",
"Mg"
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[
12,
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12,
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9,
9,
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] | 12
| 2
|
[
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{
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}
| 12
|
MgF2
|
general_inorganic
| false
| null | 6.3826
| 0.107639
| -3.716402
| false
|
[
"halide"
] | null |
mp-561149
|
[
"O",
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[
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] | 30
| 2
|
[
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{
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}
| 12
|
Ce2O3
|
hard_negative
| false
| null | 0
| 0.041735
| -3.726516
| true
|
[
"oxide",
"metallic"
] | null |
mp-561197
|
[
"F",
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] | 48
| 2
|
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{
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"alpha": 90,
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"gamma": 90
}
| 12
|
TaF5
|
general_inorganic
| false
| null | 5.5366
| 0
| -3.404467
| false
|
[
"halide"
] | null |
mp-567207
|
[
"Sr",
"In"
] |
[
38,
38,
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 20
| 2
|
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0.8436276912689209,
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{
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"alpha": 90,
"beta": 114.62655639648438,
"gamma": 90
}
| 12
|
SrIn4
|
hard_negative
| false
| null | 0
| 0.007084
| -0.258578
| true
|
[
"metallic"
] | null |
mp-567525
|
[
"Te",
"Au"
] |
[
52,
52,
52,
52,
79,
79
] | 6
| 2
|
[
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0.710878849029541
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0
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[
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] |
{
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"c": 5.1945037841796875,
"alpha": 90,
"beta": 90.11876678466797,
"gamma": 90
}
| 12
|
Te2Au
|
hard_negative
| false
| null | 0
| 0.027432
| -0.063472
| true
|
[
"metallic"
] | null |
mp-567584
|
[
"Te",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
52,
52,
52,
52,
52,
52,
52,
52
] | 24
| 2
|
[
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0.8734089136123657
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0.08354616165161133,
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{
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"alpha": 90,
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"gamma": 90
}
| 12
|
Hf2Te
|
hard_negative
| false
| null | 0
| 0.016244
| -0.562714
| true
|
[
"metallic"
] | null |
mp-567624
|
[
"Cr",
"Br"
] |
[
24,
24,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
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0
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0.7667719721794128
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[
0.1457740068435669,
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{
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"alpha": 90,
"beta": 96.41378021240234,
"gamma": 90
}
| 12
|
CrBr2
|
hard_negative
| false
| null | 0
| 0.077251
| -1.004886
| true
|
[
"halide",
"metallic"
] | null |
mp-567919
|
[
"Al",
"V"
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0.8161535859107971,
0.9898009896278381
],
[
0.6798816323280334,
0.6848799586296082,
0.3508830666542053
],
[
0.9636298418045044,
0.8135222792625427,
0.7945976853370667
],
[
0.9547235369682312,
0.19405582547187805,
0.3768143057823181
],
[
0.9178635478019714,
0,
0.5580310225486755
],
[
0.9107590317726135,
0,
0.1525515764951706
],
[
0.794641375541687,
0.6865450739860535,
0.8679870367050171
],
[
0.7928270697593689,
0.5,
0.5095369219779968
],
[
0.5363701581954956,
0.6864777207374573,
0.20540231466293335
],
[
0.8201183676719666,
0.8151200413703918,
0.6491169333457947
],
[
0.794641375541687,
0.31345492601394653,
0.8679870367050171
],
[
0.24866154789924622,
0.5,
0.7598058581352234
],
[
0.08548203855752945,
0.3310958445072174,
0.4185827672481537
],
[
0.41451796889305115,
0.1689041405916214,
0.5814172029495239
],
[
0.2513384521007538,
0,
0.2401941567659378
],
[
0.08548203855752945,
0.6689041256904602,
0.4185827672481537
],
[
0,
0,
0
],
[
0.41451796889305115,
0.8310958743095398,
0.5814172029495239
],
[
0.7486615777015686,
0,
0.7598058581352234
],
[
0.5854820609092712,
0.8310958743095398,
0.4185827672481537
],
[
0.9145179390907288,
0.6689041256904602,
0.5814172029495239
],
[
0.7513384222984314,
0.5,
0.2401941567659378
],
[
0.5854820609092712,
0.1689041405916214,
0.4185827672481537
],
[
0.5,
0.5,
0
],
[
0.9145179390907288,
0.3310958445072174,
0.5814172029495239
]
] |
{
"a": 20.701187133789062,
"b": 7.542115688323975,
"c": 11.008161544799805,
"alpha": 90,
"beta": 107.03826141357422,
"gamma": 90
}
| 12
|
Al45V7
|
hard_negative
| false
| null | 0
| 0.015895
| -0.169278
| true
|
[
"metallic"
] | null |
mp-567929
|
[
"Al",
"Os"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
76,
76,
76,
76,
76,
76,
76,
76
] | 34
| 2
|
[
[
0.12990936636924744,
0,
0.1584291160106659
],
[
0.20508131384849548,
0,
0.9170795679092407
],
[
0.4132434129714966,
0,
0.20476816594600677
],
[
0.41153305768966675,
0,
0.6345131993293762
],
[
0.37009063363075256,
0.5,
0.8415709137916565
],
[
0.25897517800331116,
0,
0.6173045039176941
],
[
0.4143255949020386,
0.5,
0.4321450889110565
],
[
0.08846692740917206,
0.5,
0.36548683047294617
],
[
0.5,
0,
0
],
[
0.08675659447908401,
0.5,
0.795231819152832
],
[
0.24102482199668884,
0.5,
0.3826954662799835
],
[
0.2949186861515045,
0.5,
0.08292040973901749
],
[
0.08567440509796143,
0,
0.5678548812866211
],
[
0.629909336566925,
0.5,
0.1584291160106659
],
[
0.7050813436508179,
0.5,
0.9170795679092407
],
[
0.9132434129714966,
0.5,
0.20476816594600677
],
[
0.9115330576896667,
0.5,
0.6345131993293762
],
[
0.870090663433075,
0,
0.8415709137916565
],
[
0.7589752078056335,
0.5,
0.6173045039176941
],
[
0.9143255949020386,
0,
0.4321450889110565
],
[
0.5884669423103333,
0,
0.36548683047294617
],
[
0,
0.5,
0
],
[
0.5867565870285034,
0,
0.795231819152832
],
[
0.7410247921943665,
0,
0.3826954662799835
],
[
0.7949186563491821,
0,
0.08292040973901749
],
[
0.5856744050979614,
0.5,
0.5678548812866211
],
[
0.49057984352111816,
0.5,
0.19500237703323364
],
[
0.20551764965057373,
0.5,
0.7077930569648743
],
[
0.009420149959623814,
0,
0.8049976229667664
],
[
0.29448235034942627,
0,
0.2922069728374481
],
[
0.9905798435211182,
0,
0.19500237703323364
],
[
0.7055176496505737,
0,
0.7077930569648743
],
[
0.5094201564788818,
0.5,
0.8049976229667664
],
[
0.7944823503494263,
0.5,
0.2922069728374481
]
] |
{
"a": 17.568124771118164,
"b": 4.207334041595459,
"c": 7.796565055847168,
"alpha": 90,
"beta": 116.0207290649414,
"gamma": 90
}
| 12
|
Al13Os4
|
hard_negative
| false
| null | 0
| 0
| -0.531403
| true
|
[
"metallic"
] | null |
mp-568018
|
[
"Rb",
"Sb"
] |
[
37,
37,
37,
37,
51,
51,
51,
51,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.6665096282958984,
0.5,
0.6994934678077698
],
[
0.8334903717041016,
0,
0.3005065321922302
],
[
0.16650962829589844,
0,
0.6994934678077698
],
[
0.33349037170410156,
0.5,
0.3005065321922302
],
[
0.9367772340774536,
0.5,
0.6868622303009033
],
[
0.5945892333984375,
0.5,
0.11140581965446472
],
[
0.9054107666015625,
0,
0.8885941505432129
],
[
0.5632227659225464,
0,
0.3131377696990967
],
[
0.4367772042751312,
0,
0.6868622303009033
],
[
0.09458920359611511,
0,
0.11140581965446472
],
[
0.4054107964038849,
0.5,
0.8885941505432129
],
[
0.06322278827428818,
0.5,
0.3131377696990967
]
] |
{
"a": 14.140091896057129,
"b": 4.202364444732666,
"c": 8.72253704071045,
"alpha": 90,
"beta": 105.46881866455078,
"gamma": 90
}
| 12
|
RbSb2
|
general_inorganic
| false
| null | 0.2676
| 0
| -0.4091
| false
| null | null |
mp-568172
|
[
"N",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30
| 2
|
[
[
0.8737417459487915,
0,
0.7213447093963623
],
[
0.710257351398468,
0.5,
0.6212314367294312
],
[
0.6723034977912903,
0.5,
0.9655293226242065
],
[
0.789742648601532,
0,
0.37876859307289124
],
[
0.8276965022087097,
0,
0.034470658749341965
],
[
0.6262582540512085,
0.5,
0.2786552906036377
],
[
0.5310745239257812,
0,
0.6597945094108582
],
[
0,
0.5,
0
],
[
0.9689254760742188,
0.5,
0.34020549058914185
],
[
0.3737417459487915,
0.5,
0.7213447093963623
],
[
0.2102573662996292,
0,
0.6212314367294312
],
[
0.17230351269245148,
0,
0.9655293226242065
],
[
0.289742648601532,
0.5,
0.37876859307289124
],
[
0.3276965022087097,
0.5,
0.034470658749341965
],
[
0.1262582540512085,
0,
0.2786552906036377
],
[
0.0310745257884264,
0.5,
0.6597945094108582
],
[
0.5,
0,
0
],
[
0.46892547607421875,
0,
0.34020549058914185
],
[
0.641026496887207,
0,
0.4878270924091339
],
[
0.9690224528312683,
0,
0.1879570037126541
],
[
0.5309775471687317,
0.5,
0.8120430111885071
],
[
0.6825857162475586,
0,
0.130706787109375
],
[
0.858973503112793,
0.5,
0.5121728777885437
],
[
0.8174142837524414,
0.5,
0.869293212890625
],
[
0.14102652668952942,
0.5,
0.4878270924091339
],
[
0.4690224230289459,
0.5,
0.1879570037126541
],
[
0.030977565795183182,
0,
0.8120430111885071
],
[
0.1825857311487198,
0.5,
0.130706787109375
],
[
0.3589734733104706,
0,
0.5121728777885437
],
[
0.3174142837524414,
0,
0.869293212890625
]
] |
{
"a": 14.944199562072754,
"b": 3.7839853763580322,
"c": 9.318074226379395,
"alpha": 90,
"beta": 100.4476089477539,
"gamma": 90
}
| 12
|
Ca3N2
|
general_inorganic
| false
| null | 1.3593
| 0.037956
| -0.921764
| false
| null | null |
mp-568301
|
[
"Br",
"Bi"
] |
[
83,
83,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16
| 2
|
[
[
0.5,
0.3332560658454895,
0
],
[
0.5,
0.6667439341545105,
0
],
[
0,
0.8332560658454895,
0
],
[
0,
0.1667439341545105,
0
],
[
0.7589434385299683,
0.17441344261169434,
0.24957934021949768
],
[
0.24105657637119293,
0.17441344261169434,
0.7504206895828247
],
[
0.7589434385299683,
0.8255865573883057,
0.24957934021949768
],
[
0.24105657637119293,
0.8255865573883057,
0.7504206895828247
],
[
0.23525607585906982,
0,
0.25146281719207764
],
[
0.7647439241409302,
0,
0.7485371828079224
],
[
0.25894343852996826,
0.6744134426116943,
0.24957934021949768
],
[
0.7410565614700317,
0.6744134426116943,
0.7504206895828247
],
[
0.25894343852996826,
0.32558655738830566,
0.24957934021949768
],
[
0.7410565614700317,
0.32558655738830566,
0.7504206895828247
],
[
0.7352560758590698,
0.5,
0.25146281719207764
],
[
0.2647439241409302,
0.5,
0.7485371828079224
]
] |
{
"a": 7.269318103790283,
"b": 12.55036449432373,
"c": 7.0352983474731445,
"alpha": 90,
"beta": 110.4640121459961,
"gamma": 90
}
| 12
|
BiBr3
|
general_inorganic
| false
| null | 2.8692
| 0.002342
| -1.170171
| false
|
[
"halide"
] | null |
mp-568388
|
[
"I",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
[
0.3206123411655426,
0.5,
0.00962809007614851
],
[
0.1954295039176941,
0,
0.2784995138645172
],
[
0.3045704960823059,
0.5,
0.7215004563331604
],
[
0.1793876439332962,
0,
0.9903718829154968
],
[
0.820612370967865,
0,
0.00962809007614851
],
[
0.6954295039176941,
0.5,
0.2784995138645172
],
[
0.8045704960823059,
0,
0.7215004563331604
],
[
0.679387629032135,
0.5,
0.9903718829154968
],
[
0.04458583518862724,
0.5,
0.21794478595256805
],
[
0.45541417598724365,
0,
0.7820551991462708
],
[
0.15444330871105194,
0,
0.6272701025009155
],
[
0.34555670619010925,
0.5,
0.3727298974990845
],
[
0.5445858240127563,
0,
0.21794478595256805
],
[
0.9554141759872437,
0.5,
0.7820551991462708
],
[
0.6544433236122131,
0.5,
0.6272701025009155
],
[
0.8455566763877869,
0,
0.3727298974990845
]
] |
{
"a": 15.230262756347656,
"b": 4.394894599914551,
"c": 10.881229400634766,
"alpha": 90,
"beta": 105.92040252685547,
"gamma": 90
}
| 12
|
BiI
|
general_inorganic
| false
| null | 0.8279
| 0.027
| -0.483925
| false
|
[
"halide"
] | null |
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