mp_id
stringlengths 4
38
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listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
int32 1
200
| num_elements
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dict | spacegroup_number
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bool 2
classes | num_li_atoms
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float32 -5.15
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-755137
|
[
"O",
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| 2
|
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| 15
|
BiO2
|
hard_negative
| false
| null | 0
| 0.101932
| -1.357832
| true
|
[
"oxide",
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mp-755453
|
[
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| 15
|
MnP4
|
hard_negative
| false
| null | 0
| 0.040292
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| true
|
[
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mp-756253
|
[
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| 15
|
Cr3O4
|
general_inorganic
| false
| null | 1.077
| 0.082975
| -2.170918
| false
|
[
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mp-757410
|
[
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| 15
|
VF4
|
general_inorganic
| false
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|
[
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mp-770274
|
[
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| 15
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NiP4
|
hard_negative
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[
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mp-772550
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[
0.12693649530410767,
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{
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"alpha": 90,
"beta": 110.81814575195312,
"gamma": 90
}
| 15
|
CrO3
|
general_inorganic
| false
| null | 2.3376
| 0.060114
| -1.497263
| false
|
[
"oxide"
] | null |
mp-796240
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
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23,
23,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44
| 2
|
[
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0.21584199368953705,
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0.833594024181366,
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0.833594024181366,
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0.666405975818634,
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0.7158420085906982,
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0.3049069941043854
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0.7158420085906982,
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0.7841579914093018,
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[
0.7841579914093018,
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] |
{
"a": 19.45218849182129,
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"alpha": 90,
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"gamma": 90
}
| 15
|
V3O8
|
hard_negative
| false
| null | 0
| 0.174989
| -2.009987
| true
|
[
"oxide",
"metallic"
] | null |
mp-8251
|
[
"P",
"V"
] |
[
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20
| 2
|
[
[
0.5,
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[
0,
0.936736524105072,
0.25
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[
0,
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[
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0.7750539183616638,
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0.27538156509399414,
0.9108944535255432,
0.6776148080825806
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0.7246184349060059,
0.9108944535255432,
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0.22461844980716705,
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0.7753815650939941,
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0.27505388855934143,
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[
0.27505388855934143,
0.22358804941177368,
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0.7249460816383362,
0.22358804941177368,
0.8105944991111755
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[
0.7753815650939941,
0.4108944535255432,
0.6776148080825806
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[
0.22461844980716705,
0.4108944535255432,
0.8223851919174194
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[
0.7246184349060059,
0.08910554647445679,
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[
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[
0.7750539183616638,
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0.18940551578998566
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[
0.22494611144065857,
0.2764119505882263,
0.31059449911117554
]
] |
{
"a": 5.241534233093262,
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"c": 5.844977855682373,
"alpha": 90,
"beta": 110.5882568359375,
"gamma": 90
}
| 15
|
VP4
|
hard_negative
| false
| null | 0
| 0
| -0.385612
| true
|
[
"metallic"
] | null |
mp-985608
|
[
"O",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
[
0.8904905915260315,
0.7894132733345032,
0.9420971274375916
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[
0.6095094084739685,
0.2894132733345032,
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0.6095094084739685,
0.7105867266654968,
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0.10950939357280731,
0.7894132733345032,
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0.10950939357280731,
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0.3904906213283539,
0.7105867266654968,
0.44209712743759155
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[
0.6886019706726074,
0.6941447854042053,
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0.8113980293273926,
0.19414475560188293,
0.775329053401947
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0.8113980293273926,
0.8058552145957947,
0.275329053401947
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[
0.6886019706726074,
0.30585524439811707,
0.22467094659805298
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[
0.5,
0.4438583552837372,
0.75
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[
0.5,
0.5561416745185852,
0.25
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[
0.5981158018112183,
0.8769215941429138,
0.6776557564735413
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0.9018841981887817,
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0.8223442435264587
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0.9018841981887817,
0.6230784058570862,
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0.5981158018112183,
0.12307839840650558,
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[
0.18860197067260742,
0.19414475560188293,
0.724670946598053
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[
0.3113980293273926,
0.6941447854042053,
0.775329053401947
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[
0.3113980293273926,
0.30585524439811707,
0.275329053401947
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[
0.18860197067260742,
0.8058552145957947,
0.22467094659805298
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[
0,
0.9438583254814148,
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0,
0.056141648441553116,
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[
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[
0.40188419818878174,
0.8769215941429138,
0.8223442435264587
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[
0.40188419818878174,
0.12307839840650558,
0.32234424352645874
],
[
0.09811580181121826,
0.6230784058570862,
0.17765577137470245
]
] |
{
"a": 12.782864570617676,
"b": 5.610443115234375,
"c": 6.007243633270264,
"alpha": 90,
"beta": 113.41307830810547,
"gamma": 90
}
| 15
|
Nd2O5
|
general_inorganic
| false
| null | 2.8438
| 0.028244
| -2.680035
| false
|
[
"oxide"
] | null |
mp-1014509
|
[
"N",
"Cr"
] |
[
24,
24,
24,
7,
7
] | 5
| 2
|
[
[
0,
0.6773614883422852,
0
],
[
0.6773614883422852,
0,
0
],
[
0.32263851165771484,
0.32263851165771484,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7977150082588196
],
[
0.3333333432674408,
0.6666666865348816,
0.2022850066423416
]
] |
{
"a": 4.45756196975708,
"b": 4.45756196975708,
"c": 5.028185844421387,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 150
|
Cr3N2
|
hard_negative
| false
| null | 0
| 1.154054
| 0.554704
| true
|
[
"metallic"
] | null |
mp-1181398
|
[
"F",
"Fe"
] |
[
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3398579955101013
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6601420044898987
],
[
0.9143040180206299,
0.6696230173110962,
0.17394700646400452
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[
0.2446810007095337,
0.3303770124912262,
0.8260530233383179
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[
0.3303770124912262,
0.2446810007095337,
0.17394700646400452
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[
0.6095870137214661,
0.6095870137214661,
0.5
],
[
0.08569599688053131,
0.7553189992904663,
0.8260530233383179
],
[
0.39041298627853394,
0,
0.5
],
[
0.7553189992904663,
0.08569599688053131,
0.17394700646400452
],
[
0,
0.39041298627853394,
0.5
],
[
0.6696230173110962,
0.9143040180206299,
0.8260530233383179
]
] |
{
"a": 5.233215808868408,
"b": 5.233215808868408,
"c": 6.984523773193359,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 150
|
FeF3
|
general_inorganic
| false
| null | 3.0517
| 0.049932
| -2.59884
| false
|
[
"halide"
] | null |
mp-14112
|
[
"F",
"Pd"
] |
[
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3421936333179474
],
[
0.3333333432674408,
0.6666666865348816,
0.6578063368797302
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[
0,
0,
0
],
[
0.6603035926818848,
0.9373429417610168,
0.8159809112548828
],
[
0.06265702843666077,
0.7229606509208679,
0.8159809112548828
],
[
0.2770393490791321,
0.33969637751579285,
0.8159809112548828
],
[
0.6271118521690369,
0.6271118521690369,
0.5
],
[
0.37288811802864075,
0,
0.5
],
[
0,
0.37288811802864075,
0.5
],
[
0.9373429417610168,
0.6603035926818848,
0.18401910364627838
],
[
0.33969637751579285,
0.2770393490791321,
0.18401910364627838
],
[
0.7229606509208679,
0.06265702843666077,
0.18401910364627838
]
] |
{
"a": 5.202957630157471,
"b": 5.202957630157471,
"c": 7.252669811248779,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 150
|
PdF3
|
hard_negative
| false
| null | 0
| 0.063293
| -1.388783
| true
|
[
"halide",
"metallic"
] | null |
mp-1974948
|
[
"O",
"Na"
] |
[
11,
11,
11,
11,
11,
11,
8,
8,
8
] | 9
| 2
|
[
[
0.5837011337280273,
0.5837011337280273,
0
],
[
0,
0.7412893176078796,
0.5
],
[
0.7412893176078796,
0,
0.5
],
[
0.41629883646965027,
0,
0
],
[
0.25871068239212036,
0.25871068239212036,
0.5
],
[
0,
0.41629883646965027,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.4854709506034851
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[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5145290493965149
]
] |
{
"a": 6.054113388061523,
"b": 6.054113388061523,
"c": 3.5687897205352783,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 150
|
Na2O
|
general_inorganic
| false
| null | 1.6226
| 0.073679
| -1.352059
| false
|
[
"oxide"
] | null |
mp-20169
|
[
"O",
"Ce"
] |
[
58,
58,
8,
8,
8
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8240489959716797
],
[
0.3333333432674408,
0.6666666865348816,
0.1759510040283203
],
[
0,
0.6563705205917358,
0
],
[
0.6563705205917358,
0,
0
],
[
0.34362950921058655,
0.34362950921058655,
0
]
] |
{
"a": 5.514737606048584,
"b": 5.514737606048584,
"c": 5.892662048339844,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 150
|
Ce2O3
|
hard_negative
| false
| null | 0
| 0.786839
| -2.981412
| true
|
[
"oxide",
"metallic"
] | null |
mp-21208
|
[
"F",
"Rh"
] |
[
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3394320011138916
],
[
0.3333333432674408,
0.6666666865348816,
0.6605679988861084
],
[
0,
0,
0
],
[
0.6661739945411682,
0.9642419815063477,
0.8218250274658203
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[
0.03575799986720085,
0.7019320130348206,
0.8218250274658203
],
[
0.29806798696517944,
0.3338260054588318,
0.8218250274658203
],
[
0.6531149744987488,
0.6531149744987488,
0.5
],
[
0.34688499569892883,
0,
0.5
],
[
0,
0.34688499569892883,
0.5
],
[
0.9642419815063477,
0.6661739945411682,
0.17817500233650208
],
[
0.3338260054588318,
0.29806798696517944,
0.17817500233650208
],
[
0.7019320130348206,
0.03575799986720085,
0.17817500233650208
]
] |
{
"a": 5.014402389526367,
"b": 5.014402389526367,
"c": 7.3198561668396,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 150
|
RhF3
|
general_inorganic
| false
| null | 0.5699
| 0.105624
| -1.669005
| false
|
[
"halide"
] | null |
mp-27276
|
[
"Si",
"Ni"
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[
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| 2
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{
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}
| 150
|
Si12Ni31
|
hard_negative
| false
| null | 0
| 0.002361
| -0.462826
| true
|
[
"metallic"
] | null |
mp-569049
|
[
"Al",
"Mo"
] |
[
13,
13,
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| 2
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{
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}
| 150
|
Al5Mo
|
hard_negative
| false
| null | 0
| 0.001828
| -0.274174
| true
|
[
"metallic"
] | null |
mp-765633
|
[
"F",
"Mn"
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[
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9,
9,
9,
9,
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9,
9,
9,
9,
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9,
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9
] | 24
| 2
|
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] |
{
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"gamma": 120
}
| 150
|
MnF3
|
general_inorganic
| false
| null | 0.2629
| 0.051258
| -2.713573
| false
|
[
"halide"
] | null |
mp-860537
|
[
"F",
"Co"
] |
[
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
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[
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] |
{
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}
| 150
|
CoF3
|
general_inorganic
| false
| null | 0.4727
| 0.2497
| -1.901229
| false
|
[
"halide"
] | null |
mp-1213805
|
[
"Cr",
"I"
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[
24,
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53,
53,
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53,
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53,
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] | 24
| 2
|
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] |
{
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}
| 151
|
CrI3
|
general_inorganic
| false
| null | 1.159
| 0
| -0.723042
| false
|
[
"halide"
] | null |
mp-28731
|
[
"C",
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[
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] | 33
| 2
|
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0.139095276594162,
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0.9176092743873596
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[
0.0834280475974083,
0.8609047532081604,
0.5842759609222412
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0.7774766683578491,
0.9165719747543335,
0.2509426176548004
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[
0.8021125793457031,
0.22188931703567505,
0.5903796553611755
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[
0.778110682964325,
0.5802232623100281,
0.923712968826294
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[
0.4197767376899719,
0.19788743555545807,
0.25704628229141235
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[
0.778110682964325,
0.19788743555545807,
0.07628703862428665
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[
0.4197767376899719,
0.22188931703567505,
0.7429537177085876
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[
0.8021125793457031,
0.5802232623100281,
0.40962037444114685
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0.1067519336938858,
0.5533759593963623,
0
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0.4466240406036377,
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0.6666666865348816
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0.4466240406036377,
0.5533759593963623,
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0.7784274816513062,
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0
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[
0.11078626662492752,
0.22157253324985504,
0.6666666865348816
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0.11078626662492752,
0.8892137408256531,
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[
0.4506807029247284,
0.2253403514623642,
0
],
[
0.7746596336364746,
0.549319326877594,
0.6666666865348816
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[
0.7746596336364746,
0.2253403514623642,
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[
0.10772745311260223,
0.5538637042045593,
0.5
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[
0.4461362659931183,
0.8922725319862366,
0.1666666716337204
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[
0.4461362659931183,
0.5538637042045593,
0.8333333134651184
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[
0.7752164602279663,
0.8876082301139832,
0.5
],
[
0.11239177733659744,
0.22478355467319489,
0.1666666716337204
],
[
0.11239177733659744,
0.8876082301139832,
0.8333333134651184
]
] |
{
"a": 5.09043025970459,
"b": 5.09043025970459,
"c": 14.326045989990234,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 151
|
V6C5
|
hard_negative
| false
| null | 0
| 0
| -0.635345
| true
|
[
"metallic"
] | null |
mp-569756
|
[
"Cl",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24
| 2
|
[
[
0.7849000692367554,
0.21509994566440582,
0.3333333432674408
],
[
0.43595489859580994,
0.5640451312065125,
0.3333333432674408
],
[
0.43595489859580994,
0.8719097971916199,
0.6666666865348816
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[
0.7849000692367554,
0.5698001384735107,
0.6666666865348816
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[
0.43019989132881165,
0.21509994566440582,
0
],
[
0.12809023261070251,
0.5640451312065125,
0
],
[
0.4581138491630554,
0.23745256662368774,
0.2613745629787445
],
[
0.7793387174606323,
0.5418861508369446,
0.9280412197113037
],
[
0.10546447336673737,
0.8703061938285828,
0.5888356566429138
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[
0.7648416757583618,
0.8703061938285828,
0.7444977164268494
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[
0.4581138491630554,
0.22066128253936768,
0.7386254668235779
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[
0.7625474333763123,
0.5418861508369446,
0.4052920937538147
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[
0.10546447336673737,
0.235158309340477,
0.41116437315940857
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[
0.12969382107257843,
0.8945355415344238,
0.07783102989196777
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[
0.7793387174606323,
0.23745256662368774,
0.07195877283811569
],
[
0.11035347729921341,
0.5697922110557556,
0.7447089552879333
],
[
0.4302077889442444,
0.5405612587928772,
0.07804229110479355
],
[
0.4594387412071228,
0.8896465301513672,
0.41137561202049255
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[
0.7625474333763123,
0.22066128253936768,
0.5947079062461853
],
[
0.12969382107257843,
0.235158309340477,
0.9221689701080322
],
[
0.4594387412071228,
0.5697922110557556,
0.5886243581771851
],
[
0.7648416757583618,
0.8945355415344238,
0.255502313375473
],
[
0.4302077889442444,
0.8896465301513672,
0.9219577312469482
],
[
0.11035347729921341,
0.5405612587928772,
0.25529104471206665
]
] |
{
"a": 6.073547840118408,
"b": 6.073547840118408,
"c": 18.361196517944336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 151
|
TiCl3
|
hard_negative
| false
| null | 0
| 0.000122
| -1.80706
| true
|
[
"halide",
"metallic"
] | null |
mp-570997
|
[
"Cl",
"Ru"
] |
[
44,
44,
44,
44,
44,
44,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24
| 2
|
[
[
0.5555109977722168,
0.11102200299501419,
0.1666666716337204
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[
0.8889780044555664,
0.4444890022277832,
0.5
],
[
0.5555109977722168,
0.4444890022277832,
0.8333333134651184
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[
0.22208000719547272,
0.44416001439094543,
0.1666666716337204
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[
0.555840015411377,
0.7779200077056885,
0.5
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[
0.22208000719547272,
0.7779200077056885,
0.8333333134651184
],
[
0.5359870195388794,
0.7584289908409119,
0.7661340236663818
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[
0.8887050151824951,
0.7582389712333679,
0.9006509780883789
],
[
0.5357419848442078,
0.11116000264883041,
0.900638997554779
],
[
0.8695340156555176,
0.7582389712333679,
0.4326823353767395
],
[
0.22244200110435486,
0.464013010263443,
0.43280068039894104
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[
0.8887050151824951,
0.13046599924564362,
0.0993489995598793
],
[
0.5359870195388794,
0.7775580286979675,
0.23386600613594055
],
[
0.8888400197029114,
0.46425798535346985,
0.7660276889801025
],
[
0.24157099425792694,
0.464013010263443,
0.9005326628684998
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[
0.5754179954528809,
0.46425798535346985,
0.5673056840896606
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[
0.8695340156555176,
0.11129499971866608,
0.5673176646232605
],
[
0.22244200110435486,
0.7584289908409119,
0.5671993494033813
],
[
0.2417609989643097,
0.13046599924564362,
0.2339843362569809
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[
0.5754179954528809,
0.11116000264883041,
0.43269434571266174
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[
0.8888400197029114,
0.42458200454711914,
0.23397232592105865
],
[
0.5357419848442078,
0.42458200454711914,
0.09936100244522095
],
[
0.2417609989643097,
0.11129499971866608,
0.7660156488418579
],
[
0.24157099425792694,
0.7775580286979675,
0.09946732968091965
]
] |
{
"a": 6.059941291809082,
"b": 6.059941291809082,
"c": 19.917457580566406,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 151
|
RuCl3
|
hard_negative
| false
| null | 0
| 0.029012
| -0.976113
| true
|
[
"halide",
"metallic"
] | null |
mp-1071319
|
[
"Zn",
"Te"
] |
[
30,
30,
30,
52,
52,
52
] | 6
| 2
|
[
[
0,
0.47685500979423523,
0.1666666716337204
],
[
0.47685500979423523,
0,
0.8333333134651184
],
[
0.5231450200080872,
0.5231450200080872,
0.5
],
[
0,
0.4916059970855713,
0.6666666865348816
],
[
0.4916059970855713,
0,
0.3333333432674408
],
[
0.5083940029144287,
0.5083940029144287,
0
]
] |
{
"a": 4.351767539978027,
"b": 4.351767539978027,
"c": 9.780183792114258,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 152
|
ZnTe
|
general_inorganic
| false
| null | 0.2949
| 0.151609
| -0.532554
| false
| null | null |
mp-1080265
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
34,
34,
34,
34,
34,
34
] | 9
| 2
|
[
[
0.45509201288223267,
0,
0.8333333134651184
],
[
0.5449079871177673,
0.5449079871177673,
0.5
],
[
0,
0.45509201288223267,
0.1666666716337204
],
[
0.10729099810123444,
0.7131310105323792,
0.9263309836387634
],
[
0.6058400273323059,
0.8927090167999268,
0.592997670173645
],
[
0.28686898946762085,
0.3941600024700165,
0.2596643269062042
],
[
0.8927090167999268,
0.6058400273323059,
0.407002329826355
],
[
0.7131310105323792,
0.10729099810123444,
0.07366900146007538
],
[
0.3941600024700165,
0.28686898946762085,
0.7403356432914734
]
] |
{
"a": 8.11428165435791,
"b": 8.11428165435791,
"c": 8.436861991882324,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 152
|
CeSe2
|
general_inorganic
| false
| null | 0.9642
| 0.521722
| -1.417406
| false
| null | null |
mp-1100925
|
[
"S",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45
| 2
|
[
[
0.5001040101051331,
0.4997589886188507,
0.8354189991950989
],
[
0.0005879999953322113,
0.0005879999953322113,
0.5
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[
0.5002409815788269,
0.00034500000765547156,
0.16875232756137848
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[
0.9994120001792908,
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0.8333333134651184
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0.4997589886188507,
0.5001040101051331,
0.16458100080490112
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[
0.49989598989486694,
0.99965500831604,
0.4979143440723419
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[
0.5014860033988953,
0.5018100142478943,
0.6676130294799805
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0.0005670000100508332,
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0.3333333432674408
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0.4981899857521057,
0.999675989151001,
0.0009463333408348262
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0.9994329810142517,
0.9994329810142517,
0
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[
0.5018100142478943,
0.5014860033988953,
0.3323870003223419
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[
0.49851399660110474,
0.0003239999932702631,
0.6657203435897827
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[
0.00034500000765547156,
0.5002409815788269,
0.8312476873397827
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[
0.99965500831604,
0.49989598989486694,
0.5020856857299805
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[
0,
0.5012170076370239,
0.1666666716337204
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[
0.0003239999932702631,
0.49851399660110474,
0.3342796564102173
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[
0.999675989151001,
0.4981899857521057,
0.9990536570549011
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[
0,
0.0005670000100508332,
0.6666666865348816
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[
0.5012170076370239,
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0.8333333134651184
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0.4987829923629761,
0.4987829923629761,
0.5
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[
0,
0.9994120001792908,
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[
0.6671879887580872,
0.8337240219116211,
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[
0.664497971534729,
0.8363800048828125,
0.4151400029659271
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[
0.6652479767799377,
0.8291860222816467,
0.08212299644947052
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[
0.3355019986629486,
0.1718820035457611,
0.9181933403015137
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[
0.33475199341773987,
0.1639380007982254,
0.2512103319168091
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[
0.33281201124191284,
0.16653600335121155,
0.58255535364151
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[
0.8363800048828125,
0.664497971534729,
0.5848600268363953
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[
0.8281180262565613,
0.1636199951171875,
0.2515266537666321
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[
0.3364279866218567,
0.6650019884109497,
0.9178889989852905
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[
0.1718820035457611,
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0.08180666714906693
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[
0.6635720133781433,
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[
0.1636199951171875,
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[
0.8337240219116211,
0.6671879887580872,
0.24922199547290802
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[
0.8334640264511108,
0.1662759929895401,
0.9158886671066284
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[
0.328574001789093,
0.6635720133781433,
0.5845556855201721
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[
0.16653600335121155,
0.33281201124191284,
0.4174446761608124
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[
0.671425998210907,
0.3349980115890503,
0.7487776875495911
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[
0.1662759929895401,
0.8334640264511108,
0.08411133289337158
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[
0.8291860222816467,
0.6652479767799377,
0.9178770184516907
],
[
0.8360620141029358,
0.17081399261951447,
0.5845436453819275
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[
0.3349980115890503,
0.671425998210907,
0.2512223422527313
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[
0.1639380007982254,
0.33475199341773987,
0.7487896680831909
],
[
0.6650019884109497,
0.3364279866218567,
0.08211100101470947
],
[
0.17081399261951447,
0.8360620141029358,
0.4154563248157501
]
] |
{
"a": 6.386016845703125,
"b": 6.386016845703125,
"c": 18.031877517700195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 152
|
V7S8
|
hard_negative
| false
| null | 0
| 0.117308
| -1.173721
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1104286
|
[
"Ge",
"Rh"
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
45,
45,
45
] | 15
| 2
|
[
[
0.07038886100053787,
0,
0.3333333432674408
],
[
0.9296111464500427,
0.9296111464500427,
0
],
[
0,
0.07038886100053787,
0.6666666865348816
],
[
0.6132240295410156,
0,
0.3333333432674408
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[
0.38677600026130676,
0.38677600026130676,
0
],
[
0,
0.6132240295410156,
0.6666666865348816
],
[
0.2606210708618164,
0.7778717875480652,
0.11498658359050751
],
[
0.5172507166862488,
0.7393789291381836,
0.7816532254219055
],
[
0.2221282422542572,
0.4827493131160736,
0.4483199119567871
],
[
0.7393789291381836,
0.5172507166862488,
0.2183467596769333
],
[
0.7778717875480652,
0.2606210708618164,
0.8850134015083313
],
[
0.4827493131160736,
0.2221282422542572,
0.5516800880432129
],
[
0.3177207112312317,
0,
0.8333333134651184
],
[
0.6822792887687683,
0.6822792887687683,
0.5
],
[
0,
0.3177207112312317,
0.1666666716337204
]
] |
{
"a": 6.215878963470459,
"b": 6.215878963470459,
"c": 7.825037002563477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 152
|
Ge4Rh
|
hard_negative
| false
| null | 0
| 0.090738
| -0.133963
| true
|
[
"metallic"
] | null |
mp-1104673
|
[
"C",
"Ir"
] |
[
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 15
| 2
|
[
[
0.3202199935913086,
0,
0.8333333134651184
],
[
0.6797800064086914,
0.6797800064086914,
0.5
],
[
0,
0.3202199935913086,
0.1666666716337204
],
[
0.15305499732494354,
0,
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[
0.8469449877738953,
0.8469449877738953,
0
],
[
0,
0.15305499732494354,
0.6666666865348816
],
[
0.5787000060081482,
0,
0.3333333432674408
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[
0.4212999939918518,
0.4212999939918518,
0
],
[
0,
0.5787000060081482,
0.6666666865348816
],
[
0.2854749858379364,
0.8429449796676636,
0.18827000260353088
],
[
0.5574700236320496,
0.7145249843597412,
0.8549366593360901
],
[
0.15705500543117523,
0.4425300061702728,
0.5216033458709717
],
[
0.7145249843597412,
0.5574700236320496,
0.1450633406639099
],
[
0.8429449796676636,
0.2854749858379364,
0.8117300271987915
],
[
0.4425300061702728,
0.15705500543117523,
0.4783966541290283
]
] |
{
"a": 4.891188621520996,
"b": 4.891188621520996,
"c": 5.907154083251953,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 152
|
IrC4
|
hard_negative
| false
| null | 0
| 1.269542
| 1.269542
| true
|
[
"metallic"
] | null |
mp-1180215
|
[
"N",
"O"
] |
[
7,
7,
7,
7,
7,
7,
8,
8,
8
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| 2
|
[
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}
| 152
|
N2O
|
general_inorganic
| false
| null | 0.9687
| 1.128988
| 0.786145
| false
|
[
"oxide"
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mp-1208852
|
[
"Rh",
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[
50,
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50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45
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[
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{
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}
| 152
|
Sn4Rh
|
hard_negative
| false
| null | 0
| 0.002812
| -0.267474
| true
|
[
"metallic"
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mp-1209131
|
[
"Pd",
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[
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[
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{
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}
| 152
|
Sn9Pd13
|
hard_negative
| false
| null | 0
| 0.006966
| -0.505794
| true
|
[
"metallic"
] | null |
mp-1492
|
[
"Cd",
"Te"
] |
[
48,
48,
48,
52,
52,
52
] | 6
| 2
|
[
[
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{
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"alpha": 90,
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"gamma": 120
}
| 152
|
CdTe
|
hard_negative
| false
| null | 0.0215
| 0.112622
| -0.448118
| false
| null | null |
mp-20893
|
[
"O",
"Ge"
] |
[
32,
32,
32,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
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0.6666666865348816
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[
0.5784199833869934,
0.6183930039405823,
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 152
|
GeO2
|
general_inorganic
| false
| null | 0.9845
| 1.624874
| -0.531782
| false
|
[
"oxide"
] | null |
mp-306
|
[
"B",
"O"
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[
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15
| 2
|
[
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0.8509042263031006,
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] |
{
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}
| 152
|
B2O3
|
general_inorganic
| false
| null | 6.3017
| 0
| -2.798056
| false
|
[
"oxide"
] | null |
mp-358
|
[
"Te",
"Hg"
] |
[
80,
80,
80,
52,
52,
52
] | 6
| 2
|
[
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{
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}
| 152
|
HgTe
|
general_inorganic
| false
| null | 0.4802
| 0.037038
| -0.153098
| false
| null | null |
mp-489
|
[
"Ge",
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[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77
] | 15
| 2
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[
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] |
{
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}
| 152
|
Ge4Ir
|
hard_negative
| false
| null | 0
| 0.033729
| -0.136605
| true
|
[
"metallic"
] | null |
mp-540702
|
[
"Fe",
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[
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34
] | 45
| 2
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[
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0.3358840048313141,
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{
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}
| 152
|
Fe7Se8
|
hard_negative
| false
| null | 0
| 0.153682
| -0.386597
| true
|
[
"metallic"
] | null |
mp-553432
|
[
"O",
"Ti"
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[
22,
22,
22,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
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0.5810657143592834,
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{
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"gamma": 120
}
| 152
|
TiO2
|
general_inorganic
| false
| null | 3.421
| 0.149662
| -3.358393
| false
|
[
"oxide"
] | null |
mp-556435
|
[
"S",
"Fe"
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[
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16
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[
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[
0.881164014339447,
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 152
|
Fe7S8
|
hard_negative
| false
| null | 0
| 0.12639
| -0.649058
| true
|
[
"sulfide",
"metallic"
] | null |
mp-634
|
[
"S",
"Hg"
] |
[
80,
80,
80,
16,
16,
16
] | 6
| 2
|
[
[
0.6399018168449402,
0.6399018168449402,
0
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0.3333333432674408
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0.8333333134651184
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[
0,
0.25934720039367676,
0.1666666716337204
]
] |
{
"a": 3.923280715942383,
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"c": 9.690154075622559,
"alpha": 90,
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"gamma": 120
}
| 152
|
HgS
|
general_inorganic
| false
| null | 1.7077
| 0.139716
| -0.235824
| false
|
[
"sulfide"
] | null |
mp-7000
|
[
"O",
"Si"
] |
[
14,
14,
14,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
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0
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[
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0.6666666865348816
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0.5484423637390137
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[
0.8558288216590881,
0.5866057276725769,
0.8817756772041321
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] |
{
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}
| 152
|
SiO2
|
general_inorganic
| false
| null | 5.719
| 0
| -3.272831
| false
|
[
"oxide",
"silicate"
] | null |
mp-754629
|
[
"N",
"W"
] |
[
74,
74,
74,
7,
7,
7,
7,
7,
7
] | 9
| 2
|
[
[
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[
0.7422839999198914,
0.16333800554275513,
0.5359200239181519
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] |
{
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}
| 152
|
WN2
|
general_inorganic
| false
| null | 1.0029
| 0.102472
| -0.361949
| false
| null | null |
mp-7826
|
[
"O",
"Hg"
] |
[
80,
80,
80,
8,
8,
8
] | 6
| 2
|
[
[
0.24027229845523834,
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0.5
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[
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] |
{
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}
| 152
|
HgO
|
general_inorganic
| false
| null | 1.3101
| 0.002899
| -0.632159
| false
|
[
"oxide"
] | null |
mp-1201871
|
[
"Li",
"Si"
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[
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[
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0.5734592080116272,
0.7906786799430847,
0.4342639148235321
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[
0.21721942722797394,
0.4265407621860504,
0.7675972580909729
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[
0.8798575401306152,
0.10277864336967468,
0.23182989656925201
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[
0.8972213864326477,
0.7770788669586182,
0.8984965682029724
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[
0.22292113304138184,
0.12014248222112656,
0.565163254737854
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[
0.8798575401306152,
0.7770788669586182,
0.7681701183319092
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[
0.8972213864326477,
0.12014248222112656,
0.10150343924760818
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[
0.22292113304138184,
0.10277864336967468,
0.4348367750644684
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[
0.8711584210395813,
0.4316575825214386,
0.5652363896369934
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[
0.5683424472808838,
0.4395008385181427,
0.2319030612707138
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[
0.5604991912841797,
0.1288415938615799,
0.8985697031021118
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[
0.8711584210395813,
0.4395008385181427,
0.4347636103630066
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[
0.5683424472808838,
0.1288415938615799,
0.768096923828125
],
[
0.5604991912841797,
0.4316575825214386,
0.10143027454614639
]
] |
{
"a": 7.527617931365967,
"b": 7.527617931365967,
"c": 17.842313766479492,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 153
|
Li7Si3
|
hard_negative
| true
| 42
| 0
| 0
| -0.244046
| true
|
[
"li",
"metallic"
] | null |
mp-569890
|
[
"Cl",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24
| 2
|
[
[
0.22216810286045074,
0.7778319120407104,
0.6666666865348816
],
[
0.8888173699378967,
0.11118263751268387,
0.6666666865348816
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0.22216810286045074,
0.4443362057209015,
0.3333333432674408
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[
0.8888173699378967,
0.7776347398757935,
0.3333333432674408
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[
0.22236527502536774,
0.11118263751268387,
0
],
[
0.5556637644767761,
0.7778319120407104,
0
],
[
0.24500249326229095,
0.4444914758205414,
0.9312456250190735
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[
0.1994994878768921,
0.08839572221040726,
0.5979342460632324
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[
0.24500249326229095,
0.8005110025405884,
0.0687543973326683
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[
0.5555711388587952,
0.4671805202960968,
0.2646564543247223
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[
0.5555711388587952,
0.08839061111211777,
0.7353435754776001
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[
0.19948898255825043,
0.4444914758205414,
0.7354210615158081
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[
0.555508553981781,
0.7549974918365479,
0.4020877480506897
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[
0.9116042852401733,
0.11110377311706543,
0.26460087299346924
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[
0.9116042852401733,
0.8005005121231079,
0.7353991270065308
],
[
0.5328194499015808,
0.08839061111211777,
0.9313231110572815
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[
0.1994994878768921,
0.11110377311706543,
0.40206578373908997
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[
0.5328194499015808,
0.44442886114120483,
0.0686768963932991
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[
0.8888962268829346,
0.08839572221040726,
0.06873244792222977
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[
0.911609411239624,
0.4671805202960968,
0.4020102322101593
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[
0.911609411239624,
0.44442886114120483,
0.5979897975921631
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[
0.555508553981781,
0.8005110025405884,
0.5979122519493103
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[
0.19948898255825043,
0.7549974918365479,
0.2645789384841919
],
[
0.8888962268829346,
0.8005005121231079,
0.9312675595283508
]
] |
{
"a": 5.993113040924072,
"b": 5.993113040924072,
"c": 19.45758819580078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 153
|
CrCl3
|
general_inorganic
| false
| null | 1.4598
| 0.006775
| -1.418771
| false
|
[
"halide"
] | null |
mp-1015908
|
[
"N",
"Cr"
] |
[
24,
24,
24,
7,
7,
7,
7,
7,
7
] | 9
| 2
|
[
[
0.6218420267105103,
0.6218420267105103,
0
],
[
0.37815800309181213,
0,
0.6666666865348816
],
[
0,
0.37815800309181213,
0.3333333432674408
],
[
0.6531810164451599,
0.8089510202407837,
0.42052900791168213
],
[
0.1910489946603775,
0.8442299962043762,
0.08719566464424133
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[
0.15577000379562378,
0.3468190133571625,
0.7538623213768005
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[
0.8089510202407837,
0.6531810164451599,
0.5794709920883179
],
[
0.8442299962043762,
0.1910489946603775,
0.9128043055534363
],
[
0.3468190133571625,
0.15577000379562378,
0.24613766372203827
]
] |
{
"a": 4.15527868270874,
"b": 4.15527868270874,
"c": 4.692998886108398,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 154
|
CrN2
|
hard_negative
| false
| null | 0
| 0.447686
| -0.051772
| true
|
[
"metallic"
] | null |
mp-1077107
|
[
"O",
"Hg"
] |
[
80,
80,
80,
8,
8,
8
] | 6
| 2
|
[
[
0.765326976776123,
0.765326976776123,
0
],
[
0.23467299342155457,
0,
0.6666666865348816
],
[
0,
0.23467299342155457,
0.3333333432674408
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[
0.4449250102043152,
0.4449250102043152,
0.5
],
[
0.5550749897956848,
0,
0.1666666716337204
],
[
0,
0.5550749897956848,
0.8333333134651184
]
] |
{
"a": 3.7473058700561523,
"b": 3.7473058700561523,
"c": 8.899035453796387,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 154
|
HgO
|
general_inorganic
| false
| null | 1.2712
| 0.001932
| -0.633125
| false
|
[
"oxide"
] | null |
mp-1080296
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
34,
34,
34,
34,
34,
34
] | 9
| 2
|
[
[
0.49003300070762634,
0.49003300070762634,
0
],
[
0.509967029094696,
0,
0.6666666865348816
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[
0,
0.509967029094696,
0.3333333432674408
],
[
0.5359650254249573,
0.7475680112838745,
0.8179000020027161
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[
0.2524319887161255,
0.7883970141410828,
0.48456665873527527
],
[
0.21160300076007843,
0.4640350043773651,
0.15123333036899567
],
[
0.7475680112838745,
0.5359650254249573,
0.18209999799728394
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[
0.7883970141410828,
0.2524319887161255,
0.5154333114624023
],
[
0.4640350043773651,
0.21160300076007843,
0.8487666845321655
]
] |
{
"a": 8.46081256866455,
"b": 8.46081256866455,
"c": 9.977081298828125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 154
|
CeSe2
|
general_inorganic
| false
| null | 0.8819
| 0.562055
| -1.377073
| false
| null | null |
mp-1195863
|
[
"N",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 42
| 2
|
[
[
0.8356723785400391,
0.6535373330116272,
0.6413329243659973
],
[
0.3464626669883728,
0.18213503062725067,
0.3079995810985565
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0.8178649544715881,
0.16432765126228333,
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[
0.6535373330116272,
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0.3586670756340027
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0.18213503062725067,
0.3464626669883728,
0.6920003890991211
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[
0.16432765126228333,
0.8178649544715881,
0.025333749130368233
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[
0.5647056698799133,
0.5404839515686035,
0.7158275842666626
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[
0.4595160186290741,
0.024221690371632576,
0.3824942409992218
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0.9757782816886902,
0.43529433012008667,
0.0491609200835228
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[
0.5404839515686035,
0.5647056698799133,
0.2841724157333374
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[
0.024221690371632576,
0.4595160186290741,
0.6175057291984558
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[
0.43529433012008667,
0.9757782816886902,
0.950839102268219
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[
0.6254355311393738,
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0.774040162563324
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0.3627470135688782,
0.988182544708252,
0.4407067894935608
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[
0.01181747019290924,
0.3745644688606262,
0.10737346857786179
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0.6372529864311218,
0.6254355311393738,
0.2259598672389984
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0.988182544708252,
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[
0.3745644688606262,
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[
0.6804627180099487,
0.726586639881134,
0.8288684487342834
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[
0.27341338992118835,
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[
0.046123918145895004,
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0.726586639881134,
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0.9538760781288147,
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0.31953731179237366,
0.046123918145895004,
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0.1374235898256302,
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0.6666666865348816
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[
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0
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[
0.3432629406452179,
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[
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0.6567370891571045,
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[
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[
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[
0.46460506319999695,
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0
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[
0.6045495867729187,
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0.5612776279449463
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[
0.40105360746383667,
0.005603190045803785,
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[
0.9943968057632446,
0.3954504430294037,
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[
0.5989463925361633,
0.6045495867729187,
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[
0.005603190045803785,
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[
0.3954504430294037,
0.9943968057632446,
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[
0.6096664071083069,
0.6096664071083069,
0.5
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[
0.3903335928916931,
0,
0.1666666716337204
],
[
0,
0.3903335928916931,
0.8333333134651184
]
] |
{
"a": 5.9470977783203125,
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"c": 19.087726593017578,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 154
|
ZnN6
|
general_inorganic
| false
| null | 3.8294
| 0.378173
| 0.367953
| false
| null | null |
mp-223
|
[
"O",
"Ge"
] |
[
32,
32,
32,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0.5515351295471191,
0.5515351295471191,
0.5
],
[
0,
0.44846487045288086,
0.8333333134651184
],
[
0.44846487045288086,
0,
0.1666666716337204
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[
0.305934876203537,
0.3951065242290497,
0.7446817755699158
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[
0.6048935055732727,
0.9108283519744873,
0.411348432302475
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[
0.0891716331243515,
0.6940650939941406,
0.07801509648561478
],
[
0.3951065242290497,
0.305934876203537,
0.2553182542324066
],
[
0.6940650939941406,
0.0891716331243515,
0.9219849109649658
],
[
0.9108283519744873,
0.6048935055732727,
0.5886515974998474
]
] |
{
"a": 4.9763054847717285,
"b": 4.9763054847717285,
"c": 5.670884132385254,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 154
|
GeO2
|
general_inorganic
| false
| null | 3.2493
| 0.079973
| -2.076683
| false
|
[
"oxide"
] | null |
mp-569030
|
[
"Be",
"Cl"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 27
| 2
|
[
[
0.7043276429176331,
0.2609541118144989,
0.025509720668196678
],
[
0.2609541118144989,
0.7043276429176331,
0.9744902849197388
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[
0.5566264390945435,
0.29567232728004456,
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[
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0.41123083233833313,
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0.29567232728004456,
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0.6411569714546204
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[
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0.44337356090545654,
0.6921764016151428
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[
0.41123083233833313,
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0.1666666716337204
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[
0.44337356090545654,
0.7390459179878235,
0.30782362818717957
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0.5887691378593445,
0.5887691378593445,
0.5
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[
0.45859435200691223,
0.5373988151550293,
0.6871373653411865
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[
0.5373988151550293,
0.45859435200691223,
0.31286266446113586
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[
0.38016244769096375,
0.14269718527793884,
0.26845496892929077
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[
0.5748770236968994,
0.27661415934562683,
0.5977703332901001
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[
0.2374652773141861,
0.8573028445243835,
0.06487837433815002
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[
0.425123006105423,
0.7017371654510498,
0.06889630854129791
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[
0.07880450040102005,
0.5414056777954102,
0.02047068253159523
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[
0.27661415934562683,
0.5748770236968994,
0.4022296369075775
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[
0.4626011550426483,
0.9211955070495605,
0.3538040220737457
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[
0.5414056777954102,
0.07880450040102005,
0.9795293211936951
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[
0.2982628345489502,
0.7233858108520508,
0.7355629801750183
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[
0.8573028445243835,
0.2374652773141861,
0.9351216554641724
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[
0.7233858108520508,
0.2982628345489502,
0.2644370198249817
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[
0.6198375225067139,
0.7625347375869751,
0.3982117176055908
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[
0.7017371654510498,
0.425123006105423,
0.9311037063598633
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[
0.9211955070495605,
0.4626011550426483,
0.6461960077285767
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[
0.14269718527793884,
0.38016244769096375,
0.7315450310707092
],
[
0.7625347375869751,
0.6198375225067139,
0.6017882823944092
]
] |
{
"a": 11.461870193481445,
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"c": 8.334239959716797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 154
|
BeCl2
|
general_inorganic
| false
| null | 6.3751
| 0.022618
| -1.823557
| false
|
[
"halide"
] | null |
mp-640917
|
[
"O",
"Si"
] |
[
14,
14,
14,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0.9183930158615112,
0,
0.6666666865348816
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[
0.08160699903964996,
0.08160699903964996,
0
],
[
0,
0.9183930158615112,
0.3333333432674408
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[
0.10997500270605087,
0.4415760040283203,
0.9228330254554749
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[
0.5584239959716797,
0.6683989763259888,
0.5894996523857117
],
[
0.4415760040283203,
0.10997500270605087,
0.07716699689626694
],
[
0.33160099387168884,
0.8900250196456909,
0.25616633892059326
],
[
0.8900250196456909,
0.33160099387168884,
0.7438336610794067
],
[
0.6683989763259888,
0.5584239959716797,
0.41050034761428833
]
] |
{
"a": 4.740141868591309,
"b": 4.740141868591309,
"c": 6.759488105773926,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 154
|
SiO2
|
general_inorganic
| false
| null | 0.6554
| 2.428085
| -0.844746
| false
|
[
"oxide",
"silicate"
] | null |
mp-1038785
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8337551951408386
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[
0,
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0.8329114317893982
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[
0,
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0.1670885533094406
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{
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}
| 155
|
MgCd2
|
hard_negative
| false
| null | 0
| 0.034072
| -0.029016
| true
|
[
"metallic"
] | null |
mp-1038921
|
[
"Mg",
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
83,
83,
83
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| 2
|
[
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{
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}
| 155
|
Mg5Bi
|
hard_negative
| false
| null | 0
| 0.083709
| 0.009265
| true
|
[
"metallic"
] | null |
mp-1038971
|
[
"Mg",
"Ce"
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[
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58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12
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| 2
|
[
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{
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"alpha": 90,
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}
| 155
|
Ce5Mg
|
hard_negative
| false
| null | 0
| 0.100089
| 0.087959
| true
|
[
"metallic"
] | null |
mp-1039048
|
[
"Mg",
"Bi"
] |
[
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12,
12,
12,
12,
12,
12,
12,
83,
83,
83,
83,
83,
83
] | 18
| 2
|
[
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] |
{
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}
| 155
|
Mg2Bi
|
hard_negative
| false
| null | 0
| 0.138589
| -0.010299
| true
|
[
"metallic"
] | null |
mp-1039318
|
[
"Mg",
"Ca"
] |
[
20,
20,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
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[
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] |
{
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}
| 155
|
CaMg5
|
hard_negative
| false
| null | 0
| 0.076253
| 0.017504
| true
|
[
"metallic"
] | null |
mp-1039332
|
[
"Mg",
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] |
[
20,
20,
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20,
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
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[
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] |
{
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}
| 155
|
Ca2Mg
|
hard_negative
| false
| null | 0
| 0.083494
| 0.024744
| true
|
[
"metallic"
] | null |
mp-1039631
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
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[
0,
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 155
|
Ce2Mg
|
hard_negative
| false
| null | 0
| 0.110062
| 0.0858
| true
|
[
"metallic"
] | null |
mp-1094194
|
[
"Mg",
"Zn"
] |
[
12,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 18
| 2
|
[
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] |
{
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"gamma": 120
}
| 155
|
MgZn5
|
hard_negative
| false
| null | 0
| 0.04762
| -0.019699
| true
|
[
"metallic"
] | null |
mp-1094199
|
[
"Mg",
"Sn"
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[
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50
] | 18
| 2
|
[
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] |
{
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}
| 155
|
Mg5Sn
|
hard_negative
| false
| null | 0
| 0.06271
| -0.020839
| true
|
[
"metallic"
] | null |
mp-1094201
|
[
"Mg",
"La"
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[
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57,
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
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0.011317333206534386,
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[
0.6666666865348816,
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[
0.6553493142127991,
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0.6666666865348816,
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[
0,
0,
0.16736699640750885
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0.6666666865348816,
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[
0,
0,
0.8326330184936523
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[
0.3333333432674408,
0.6666666865348816,
0.8340336680412292
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] |
{
"a": 6.2165937423706055,
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"c": 17.6812801361084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
La2Mg
|
hard_negative
| false
| null | 0
| 0.082486
| 0.015284
| true
|
[
"metallic"
] | null |
mp-1094213
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 18
| 2
|
[
[
0,
0,
0.16757699847221375
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0.6666666865348816,
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0.16575632989406586
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0.834243655204773
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[
0,
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0.8324229717254639
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0
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0.3302159905433655,
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0
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0
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0.6635493040084839,
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0.8333333134651184
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[
0.003117333399131894,
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]
] |
{
"a": 5.902425765991211,
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"c": 15.345001220703125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgSn2
|
hard_negative
| false
| null | 0
| 0.077544
| -0.006005
| true
|
[
"metallic"
] | null |
mp-1094218
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12
] | 18
| 2
|
[
[
0.6195728182792664,
0,
0
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[
0,
0,
0.15254025161266327
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[
0,
0.6195728182792664,
0
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0.38042718172073364,
0.38042718172073364,
0
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0.6666666865348816,
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0.04709385707974434,
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0.713760495185852,
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0,
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0.8474597334861755
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[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
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]
] |
{
"a": 6.449642658233643,
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"c": 17.442058563232422,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
La5Mg
|
hard_negative
| false
| null | 0
| 0.04946
| 0.015859
| true
|
[
"metallic"
] | null |
mp-1094229
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 18
| 2
|
[
[
0.3333333432674408,
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[
0,
0,
0.5
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[
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[
0.6605250239372253,
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0
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[
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[
0,
0.6605250239372253,
0
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0.33947497606277466,
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0
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[
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[
0.6728082895278931,
0.0061416467651724815,
0.6666666865348816
],
[
0,
0,
0.8336063623428345
]
] |
{
"a": 5.687568664550781,
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"c": 16.69273567199707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgSn5
|
hard_negative
| false
| null | 0
| 0.068539
| 0.026764
| true
|
[
"metallic"
] | null |
mp-1094242
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50
] | 18
| 2
|
[
[
0.6654649376869202,
0,
0
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[
0.33453506231307983,
0.33453506231307983,
0
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[
0,
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0
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0.33213159441947937,
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[
0,
0,
0.8353400826454163
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[
0.3333333432674408,
0.6666666865348816,
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]
] |
{
"a": 5.625306606292725,
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"c": 15.247164726257324,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg2Sn
|
hard_negative
| false
| null | 0
| 0.230038
| 0.062939
| true
|
[
"metallic"
] | null |
mp-1094273
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22
] | 18
| 2
|
[
[
0.6598730087280273,
0,
0
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[
0,
0,
0.16513800621032715
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[
0,
0.6598730087280273,
0
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[
0.34012699127197266,
0.34012699127197266,
0
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0.6666666865348816,
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0.49847131967544556
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0.6734603047370911,
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[
0,
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[
0,
0,
0.5
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[
0.6666666865348816,
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]
] |
{
"a": 5.382185935974121,
"b": 5.382185935974121,
"c": 15.801712036132812,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Ti
|
hard_negative
| false
| null | 0
| 0.183798
| 0.183798
| true
|
[
"metallic"
] | null |
mp-1094295
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
[
0.3333333432674408,
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[
0,
0,
0.5
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[
0.6666666865348816,
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[
0.6728019714355469,
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0
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[
0,
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[
0,
0.6728019714355469,
0
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0.32719799876213074,
0.32719799876213074,
0
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[
0.6666666865348816,
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0.9938646554946899,
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[
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[
0.6605313420295715,
0.9938646554946899,
0.6666666865348816
],
[
0,
0,
0.8336949944496155
]
] |
{
"a": 5.790562152862549,
"b": 5.790562152862549,
"c": 17.265336990356445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
SrMg5
|
hard_negative
| false
| null | 0
| 0.126717
| 0.068721
| true
|
[
"metallic"
] | null |
mp-1094329
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 18
| 2
|
[
[
0.3333333432674408,
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[
0,
0,
0.8347682952880859
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[
0.6739689111709595,
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[
1,
0.6593644618988037,
0
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[
0.3406355679035187,
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0
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0.6593644618988037,
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0
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[
0.007302221842110157,
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[
0.3260311186313629,
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[
0,
0,
0.5
],
[
0.3333333432674408,
0.3260311186313629,
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]
] |
{
"a": 5.1334614753723145,
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"c": 14.651799201965332,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgTi2
|
hard_negative
| false
| null | 0
| 0.232837
| 0.232837
| true
|
[
"metallic"
] | null |
mp-1094333
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
[
0.6724839806556702,
0,
0
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[
0.32751598954200745,
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0
],
[
0.3333333432674408,
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[
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0.33915066719055176,
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0.9941826462745667,
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[
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[
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[
0,
0,
0.833636999130249
],
[
0.3333333432674408,
0.6666666865348816,
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]
] |
{
"a": 6.87752628326416,
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"c": 19.10628318786621,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Sr2Mg
|
hard_negative
| false
| null | 0
| 0.142505
| 0.097425
| true
|
[
"metallic"
] | null |
mp-1094360
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12
] | 18
| 2
|
[
[
0.3379319906234741,
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0
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[
0,
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0.16625399887561798
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[
0.9954013228416443,
0.6666666865348816,
0.6666666865348816
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[
0.3333333432674408,
0.3287346661090851,
0.6666666865348816
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[
0,
0,
0.8337460160255432
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0.3333333432674408,
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[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 7.094089984893799,
"b": 7.094089984893799,
"c": 20.47444725036621,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Sr5Mg
|
hard_negative
| false
| null | 0
| 0.081306
| 0.058766
| true
|
[
"metallic"
] | null |
mp-1094377
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 18
| 2
|
[
[
0.33148398995399475,
0.33148398995399475,
0
],
[
0,
0.6685159802436829,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
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[
0.6685159802436829,
0,
0
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[
0.998150646686554,
0.6648173332214355,
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[
0.6666666865348816,
0.0018493332900106907,
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[
0,
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0.5
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[
0.33518266677856445,
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[
0.6648173332214355,
0.998150646686554,
0.6666666865348816
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0.3333333432674408,
0.33518266677856445,
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0.6666666865348816,
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0.0018493332900106907,
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0.6666666865348816,
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0.16575632989406586
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[
0,
0,
0.16757699847221375
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[
0.3333333432674408,
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0.49908965826034546
],
[
0.6666666865348816,
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0.5009103417396545
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[
0,
0,
0.8324229717254639
],
[
0.3333333432674408,
0.6666666865348816,
0.834243655204773
]
] |
{
"a": 5.294048309326172,
"b": 5.294048309326172,
"c": 15.413978576660156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg2Ti
|
hard_negative
| false
| null | 0
| 0.207138
| 0.207138
| true
|
[
"metallic"
] | null |
mp-1094378
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
[
0,
0.6726809740066528,
0
],
[
0.3273189961910248,
0.3273189961910248,
0
],
[
0.3333333432674408,
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[
0.6726809740066528,
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0
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0.6666666865348816,
0.006014333106577396,
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[
0.993985652923584,
0.6606523394584656,
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[
0,
0,
0.5
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[
0.3393476605415344,
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[
0.3333333432674408,
0.3393476605415344,
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[
0.6606523394584656,
0.993985652923584,
0.6666666865348816
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[
0.6666666865348816,
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[
0.006014333106577396,
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[
0,
0,
0.16676999628543854
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[
0.6666666865348816,
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0.16656333208084106
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[
0.6666666865348816,
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0.5001033544540405
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[
0.3333333432674408,
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0.49989667534828186
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[
0.3333333432674408,
0.6666666865348816,
0.8334366679191589
],
[
0,
0,
0.8332300186157227
]
] |
{
"a": 6.0015459060668945,
"b": 6.0015459060668945,
"c": 17.071937561035156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Y2Mg
|
hard_negative
| false
| null | 0
| 0.127281
| 0.077696
| true
|
[
"metallic"
] | null |
mp-1094405
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.5
],
[
0.6666666865348816,
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0.8333333134651184
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[
0.6675580143928528,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16742932796478271
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[
0.3324419856071472,
0.3324419856071472,
0
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[
0,
0.6675580143928528,
0
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[
0,
0,
0.1659040004014969
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[
0.334224671125412,
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0.3333333432674408,
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0.5007626414299011
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[
0.9991086721420288,
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0.6666666865348816,
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0.6666666865348816,
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[
0.0008913333294913173,
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0.6666666865348816
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[
0,
0,
0.8340960144996643
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[
0.6657753586769104,
0.9991086721420288,
0.6666666865348816
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[
0.3333333432674408,
0.334224671125412,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.8325706720352173
]
] |
{
"a": 5.611313819885254,
"b": 5.611313819885254,
"c": 16.50977897644043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
YMg5
|
hard_negative
| false
| null | 0
| 0.086532
| 0.048201
| true
|
[
"metallic"
] | null |
mp-1094421
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30
] | 18
| 2
|
[
[
0.6702499985694885,
0,
0
],
[
0,
0.6702499985694885,
0
],
[
0.3333333432674408,
0.6666666865348816,
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[
0.3297500014305115,
0.3297500014305115,
0
],
[
0.33691665530204773,
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0.3333333432674408
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[
0.6666666865348816,
0.003583333222195506,
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[
0,
0,
0.5
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[
0.9964166879653931,
0.6630833148956299,
0.3333333432674408
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[
0.003583333222195506,
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[
0.3333333432674408,
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[
0.6666666865348816,
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[
0.6630833148956299,
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[
0,
0,
0.16505900025367737
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[
0.6666666865348816,
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0.16827432811260223
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[
0.6666666865348816,
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0.49839234352111816
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[
0.3333333432674408,
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0.5016076564788818
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[
0.3333333432674408,
0.6666666865348816,
0.8317256569862366
],
[
0,
0,
0.834941029548645
]
] |
{
"a": 5.151627540588379,
"b": 5.151627540588379,
"c": 15.793697357177734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg2Zn
|
hard_negative
| false
| null | 0
| 0.092418
| 0.021582
| true
|
[
"metallic"
] | null |
mp-1094425
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30
] | 18
| 2
|
[
[
0.3397926986217499,
0.3397926986217499,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.1666312962770462
],
[
0,
0.6602073311805725,
0
],
[
0.6602073311805725,
0,
0
],
[
0,
0,
0.1667020469903946
],
[
0.006459356751292944,
0.6731260418891907,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.4999646246433258
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[
0.6666666865348816,
0.9935406446456909,
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[
0.3268739879131317,
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0.3333333432674408
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[
0.6666666865348816,
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0.5000353455543518
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[
0.6731260418891907,
0.006459356751292944,
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[
0,
0,
0.8332979679107666
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[
0.3333333432674408,
0.3268739879131317,
0.6666666865348816
],
[
0.9935406446456909,
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0.6666666865348816
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[
0.3333333432674408,
0.6666666865348816,
0.833368718624115
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[
0.3333333432674408,
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0.1666666716337204
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 5.339479923248291,
"b": 5.339479923248291,
"c": 15.085948944091797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Zn
|
hard_negative
| false
| null | 0
| 0.062291
| 0.026873
| true
|
[
"metallic"
] | null |
mp-1094500
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 18
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.16646233201026917
],
[
0,
0,
0.16687099635601044
],
[
0.3333333432674408,
0.6666666865348816,
0.49979567527770996
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[
0.6666666865348816,
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0.50020432472229
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[
0,
0,
0.8331289887428284
],
[
0.3333333432674408,
0.6666666865348816,
0.8335376381874084
],
[
0.6619750261306763,
0,
0
],
[
0.3380250036716461,
0.3380250036716461,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
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[
0,
0.6619750261306763,
0
],
[
0.3286416530609131,
0.3333333432674408,
0.3333333432674408
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[
0.004691666457802057,
0.6713583469390869,
0.3333333432674408
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.9953083395957947,
0.3333333432674408
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[
0.9953083395957947,
0.6666666865348816,
0.6666666865348816
],
[
0.6713583469390869,
0.004691666457802057,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.3286416530609131,
0.6666666865348816
]
] |
{
"a": 4.874105930328369,
"b": 4.874105930328369,
"c": 15.254377365112305,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgZn2
|
hard_negative
| false
| null | 0
| 0.141367
| 0.010737
| true
|
[
"metallic"
] | null |
mp-1094560
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51,
51,
51
] | 18
| 2
|
[
[
0.6601449847221375,
0,
0
],
[
0,
0.6601449847221375,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
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[
0.33985498547554016,
0.33985498547554016,
0
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[
0.32681167125701904,
0.3333333432674408,
0.3333333432674408
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[
0.6666666865348816,
0.9934783577919006,
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[
0,
0,
0.5
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[
0.0065216668881475925,
0.673188328742981,
0.3333333432674408
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[
0.9934783577919006,
0.6666666865348816,
0.6666666865348816
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[
0.3333333432674408,
0.32681167125701904,
0.6666666865348816
],
[
0.6666666865348816,
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0.8333333134651184
],
[
0.673188328742981,
0.0065216668881475925,
0.6666666865348816
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[
0,
0,
0.15128199756145477
],
[
0.6666666865348816,
0.3333333432674408,
0.18205133080482483
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0.6666666865348816,
0.3333333432674408,
0.4846153259277344
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[
0.3333333432674408,
0.6666666865348816,
0.5153846740722656
],
[
0.3333333432674408,
0.6666666865348816,
0.8179486393928528
],
[
0,
0,
0.848717987537384
]
] |
{
"a": 5.622417449951172,
"b": 5.622417449951172,
"c": 15.958765983581543,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg2Sb
|
hard_negative
| false
| null | 0
| 0.23625
| -0.120526
| true
|
[
"metallic"
] | null |
mp-1094564
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51
] | 18
| 2
|
[
[
0,
0.6667079925537109,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16646133363246918
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[
0.6667079925537109,
0,
0
],
[
0.33329200744628906,
0.33329200744628906,
0
],
[
0,
0,
0.16687199473381042
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[
0.6666666865348816,
0.00004133333277422935,
0.3333333432674408
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[
0.3333333432674408,
0.6666666865348816,
0.4997946619987488
],
[
0.33337467908859253,
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[
0.9999586939811707,
0.6666253209114075,
0.3333333432674408
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[
0.6666666865348816,
0.3333333432674408,
0.5002053380012512
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[
0.3333333432674408,
0.33337467908859253,
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[
0,
0,
0.8331279754638672
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[
0.00004133333277422935,
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[
0.6666253209114075,
0.9999586939811707,
0.6666666865348816
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[
0.3333333432674408,
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0.8335386514663696
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[
0.3333333432674408,
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 5.551641464233398,
"b": 5.551641464233398,
"c": 15.658567428588867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Sb
|
hard_negative
| false
| null | 0
| 0.122892
| -0.055496
| true
|
[
"metallic"
] | null |
mp-1094605
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
[
0.6666666865348816,
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[
0,
0,
0.16623276472091675
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0.6666666865348816,
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[
0.33041471242904663,
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0
],
[
0,
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[
0.6695852875709534,
0,
0
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[
0.9970813393592834,
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[
0,
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0.5
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[
0.33625197410583496,
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0.663748025894165,
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[
0.0029186333995312452,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 5.422191143035889,
"b": 5.422191143035889,
"c": 15.151348114013672,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
LiMg2
|
hard_negative
| true
| 6
| 0
| 0.033004
| -0.022746
| true
|
[
"li",
"metallic"
] | null |
mp-1094625
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31
] | 18
| 2
|
[
[
0.3289717733860016,
0.3289717733860016,
0
],
[
0.6710282564163208,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
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[
0,
0.6710282564163208,
0
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[
0.9956384301185608,
0.6623051166534424,
0.3333333432674408
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[
0.33769491314888,
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0.3333333432674408
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[
0,
0,
0.5
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[
0.6666666865348816,
0.00436157314106822,
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[
0.6623051166534424,
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0.6666666865348816
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0.00436157314106822,
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0.6666666865348816,
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0.3333333432674408,
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[
0,
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0.16537116467952728
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0.6666666865348816,
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0.6666666865348816,
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0.4987044930458069
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[
0.3333333432674408,
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[
0.3333333432674408,
0.6666666865348816,
0.8320378065109253
],
[
0,
0,
0.8346288204193115
]
] |
{
"a": 5.347788333892822,
"b": 5.347788333892822,
"c": 14.538086891174316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg2Ga
|
hard_negative
| false
| null | 0
| 0.111066
| -0.005594
| true
|
[
"metallic"
] | null |
mp-1094638
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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],
[
0,
0,
0.5
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[
0.6666666865348816,
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0.8333333134651184
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[
0,
0.6628773808479309,
0
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[
0.6666666865348816,
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0.175907164812088
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[
0.6628773808479309,
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0
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[
0.3371226191520691,
0.3371226191520691,
0
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[
0,
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0.1574261635541916
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[
0.6666666865348816,
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0.3333333432674408,
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0.5092405080795288
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[
0.3295440673828125,
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[
0.003789276583120227,
0.6704559326171875,
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[
0.6666666865348816,
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[
0.3333333432674408,
0.3295440673828125,
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[
0,
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0.8425738215446472
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[
0.9962106943130493,
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[
0.6704559326171875,
0.003789276583120227,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.8240928649902344
]
] |
{
"a": 5.1361541748046875,
"b": 5.1361541748046875,
"c": 14.278481483459473,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgGa5
|
hard_negative
| false
| null | 0
| 0.043475
| -0.024003
| true
|
[
"metallic"
] | null |
mp-1094644
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 18
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.16583296656608582
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[
0,
0,
0.1675003618001938
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0.3333333432674408,
0.6666666865348816,
0.4991663098335266
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0.6666666865348816,
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0.5008336901664734
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[
0,
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0.832499623298645
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[
0.3333333432674408,
0.6666666865348816,
0.8341670036315918
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[
0.6650883555412292,
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0
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[
0.33491167426109314,
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0
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0.3333333432674408,
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[
0,
0.6650883555412292,
0
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[
0.33175498247146606,
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0.0015783366980031133,
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[
0,
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0.5
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[
0.6666666865348816,
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[
0.9984216690063477,
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[
0.6682450175285339,
0.0015783366980031133,
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[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.33175498247146606,
0.6666666865348816
]
] |
{
"a": 5.269871234893799,
"b": 5.269871234893799,
"c": 13.840775489807129,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgGa2
|
hard_negative
| false
| null | 0
| 0.055125
| -0.064449
| true
|
[
"metallic"
] | null |
mp-1094657
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31
] | 18
| 2
|
[
[
0.33972838521003723,
0.33972838521003723,
0
],
[
0,
0,
0.16650553047657013
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[
0.6602715849876404,
0,
0
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[
0,
0.6602715849876404,
0
],
[
0.6666666865348816,
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0.16682779788970947
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[
0.006395056843757629,
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[
0.6666666865348816,
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0.49983885884284973
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0.326938271522522,
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0.6666666865348816,
0.9936049580574036,
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0.5001611113548279
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0.673061728477478,
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0.3333333432674408,
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0.8331722021102905
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0.9936049580574036,
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[
0.3333333432674408,
0.326938271522522,
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[
0,
0,
0.8334944844245911
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[
0.3333333432674408,
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[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 5.377223014831543,
"b": 5.377223014831543,
"c": 15.10857105255127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Ga
|
hard_negative
| false
| null | 0
| 0.05425
| -0.008277
| true
|
[
"metallic"
] | null |
mp-1094711
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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],
[
0,
0,
0.5
],
[
0.6666666865348816,
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[
0.33142000436782837,
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0
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0.6666666865348816,
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[
0,
0.6685799956321716,
0
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0.6685799956321716,
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0
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[
0,
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0.16663700342178345
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0.99808669090271,
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0.3333333432674408,
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0.5000296831130981
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0.6666666865348816,
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0.33524665236473083,
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[
0.6666666865348816,
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[
0.6647533178329468,
0.99808669090271,
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[
0,
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0.8333629965782166
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[
0.3333333432674408,
0.33524665236473083,
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[
0.001913333311676979,
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0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.833303689956665
]
] |
{
"a": 5.618788242340088,
"b": 5.618788242340088,
"c": 16.43305015563965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
CeMg5
|
hard_negative
| false
| null | 0
| 0.136712
| 0.091342
| true
|
[
"metallic"
] | null |
mp-1094796
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48
] | 18
| 2
|
[
[
0.6620420813560486,
0.6620420813560486,
0
],
[
0,
0,
0.16672644019126892
],
[
0,
0.3379579186439514,
0
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[
0.3379579186439514,
0,
0
],
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0.6666666865348816,
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0.3287087380886078,
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0.6666666865348816,
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0.5000597834587097
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0.6666666865348816,
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0.004624589812010527,
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0.3333333432674408,
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0.4999402165412903
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[
0.995375394821167,
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0.3333333432674408,
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0.3333333432674408,
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[
0.6712912321090698,
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[
0,
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0.8332735300064087
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[
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[
0,
0,
0.5
],
[
0.6666666865348816,
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]
] |
{
"a": 5.439099311828613,
"b": 5.439099311828613,
"c": 15.29167652130127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Cd
|
hard_negative
| false
| null | 0
| 0.035177
| 0.001265
| true
|
[
"metallic"
] | null |
mp-1094907
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48,
48,
48
] | 18
| 2
|
[
[
0,
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0
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0.6683022975921631,
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0
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[
0.3333333432674408,
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0.3316977024078369,
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[
0,
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0.8344693183898926
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[
0.3333333432674408,
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] |
{
"a": 5.410351753234863,
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"c": 15.226947784423828,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg2Cd
|
hard_negative
| false
| null | 0
| 0.036596
| -0.02886
| true
|
[
"metallic"
] | null |
mp-1100712
|
[
"Mg",
"Si"
] |
[
12,
12,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 84
| 2
|
[
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{
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}
| 155
|
Mg9Si5
|
hard_negative
| false
| null | 0
| 0.047605
| -0.057115
| true
|
[
"metallic"
] | null |
mp-1180144
|
[
"Mn",
"Mo"
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[
25,
25,
25,
42,
42,
42,
42,
42,
42,
42,
42,
42
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[
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{
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}
| 155
|
MnMo3
|
hard_negative
| false
| null | 0
| 1.448165
| 1.448165
| true
|
[
"metallic"
] | null |
mp-1183822
|
[
"Mg",
"Dy"
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[
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66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
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12,
12
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| 2
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[
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{
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"alpha": 90,
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}
| 155
|
Dy5Mg
|
hard_negative
| false
| null | 0
| 0.050398
| 0.030772
| true
|
[
"metallic"
] | null |
mp-1184181
|
[
"Mg",
"Er"
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[
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68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
12,
12,
12
] | 18
| 2
|
[
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] |
{
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}
| 155
|
Er5Mg
|
hard_negative
| false
| null | 0
| 0.040537
| 0.023252
| true
|
[
"metallic"
] | null |
mp-1184696
|
[
"Mg",
"Ho"
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[
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67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
12,
12,
12
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| 2
|
[
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] |
{
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}
| 155
|
Ho5Mg
|
hard_negative
| false
| null | 0
| 0.051591
| 0.034625
| true
|
[
"metallic"
] | null |
mp-1185695
|
[
"Mg",
"Au"
] |
[
12,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 18
| 2
|
[
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[
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] |
{
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}
| 155
|
MgAu5
|
hard_negative
| false
| null | 0
| 0.022363
| -0.248032
| true
|
[
"metallic"
] | null |
mp-1185699
|
[
"Mg",
"Bi"
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[
12,
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83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 18
| 2
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[
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[
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] |
{
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}
| 155
|
MgBi5
|
hard_negative
| false
| null | 0
| 0.134041
| 0.084412
| true
|
[
"metallic"
] | null |
mp-1185807
|
[
"Mg",
"Ag"
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[
12,
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12,
12,
12,
12,
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12,
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12,
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47,
47,
47
] | 18
| 2
|
[
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] |
{
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"alpha": 90,
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}
| 155
|
Mg5Ag
|
hard_negative
| false
| null | 0
| 0.032975
| -0.043831
| true
|
[
"metallic"
] | null |
mp-1185811
|
[
"Mg",
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[
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12,
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32,
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] | 18
| 2
|
[
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[
0,
0.6611549854278564,
0.5
],
[
0.6611549854278564,
0,
0.5
],
[
0.33884501457214355,
0.33884501457214355,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.3337746560573578
],
[
0.6666666865348816,
0.3333333432674408,
0.6662253141403198
],
[
0.6666666865348816,
0.9944883584976196,
0.8333333134651184
],
[
0.32782167196273804,
0.3333333432674408,
0.8333333134651184
],
[
0.005511666648089886,
0.672178328037262,
0.8333333134651184
],
[
0,
0,
0.6671079993247986
],
[
0.3333333432674408,
0.6666666865348816,
0.999558687210083
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 5.414088249206543,
"b": 5.414088249206543,
"c": 15.238054275512695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Ge
|
hard_negative
| false
| null | 0
| 0.11727
| -0.054679
| true
|
[
"metallic"
] | null |
mp-1185813
|
[
"Mg",
"Au"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79
] | 18
| 2
|
[
[
0.3333333432674408,
0.3218126595020294,
0.1666666716337204
],
[
0.6781873106956482,
0.011520667001605034,
0.1666666716337204
],
[
0.9884793162345886,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.6666666865348816,
0.33153167366981506
],
[
0.3333333432674408,
0.6666666865348816,
0.0018016666872426867
],
[
0,
0.6551460027694702,
0.5
],
[
0.3448539972305298,
0.3448539972305298,
0.5
],
[
0.6551460027694702,
0,
0.5
],
[
0,
0,
0.6648650169372559
],
[
1,
0,
0.33513501286506653
],
[
0.6666666865348816,
0.9884793162345886,
0.8333333134651184
],
[
0.011520667001605034,
0.6781873106956482,
0.8333333134651184
],
[
0.3218126595020294,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.3333333432674408,
0.9981983304023743
],
[
0.6666666865348816,
0.3333333432674408,
0.6684683561325073
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 5.367625713348389,
"b": 5.367625713348389,
"c": 14.846012115478516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Au
|
hard_negative
| false
| null | 0
| 0.083409
| -0.178331
| true
|
[
"metallic"
] | null |
mp-1185828
|
[
"Mg",
"Te"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
52,
52,
52
] | 18
| 2
|
[
[
0.6684529781341553,
0,
0
],
[
0.33154699206352234,
0.33154699206352234,
0
],
[
0,
0.6684529781341553,
0
],
[
0,
0,
0.17019200325012207
],
[
0.6666666865348816,
0.3333333432674408,
0.16314134001731873
],
[
0.33511966466903687,
0.3333333432674408,
0.3333333432674408
],
[
0.9982136487960815,
0.6648803353309631,
0.3333333432674408
],
[
0.6666666865348816,
0.0017863332759588957,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.5035253167152405
],
[
0.3333333432674408,
0.6666666865348816,
0.49647465348243713
],
[
0.0017863332759588957,
0.6666666865348816,
0.6666666865348816
],
[
0.6648803353309631,
0.9982136487960815,
0.6666666865348816
],
[
0.3333333432674408,
0.33511966466903687,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.8368586897850037
],
[
0,
0,
0.8298079967498779
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 5.577723979949951,
"b": 5.577723979949951,
"c": 15.854975700378418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Te
|
hard_negative
| false
| null | 0
| 0.224325
| -0.132865
| true
|
[
"metallic"
] | null |
mp-1185832
|
[
"Mg",
"Pb"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
82,
82,
82
] | 18
| 2
|
[
[
0.6668750047683716,
0,
0
],
[
0,
0.6668750047683716,
0
],
[
0.33312496542930603,
0.33312496542930603,
0
],
[
0,
0,
0.1674513965845108
],
[
0.6666666865348816,
0.3333333432674408,
0.1658819317817688
],
[
0.3335416913032532,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.00020835333270952106,
0.3333333432674408
],
[
0.9997916221618652,
0.6664583086967468,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.5007847547531128
],
[
0.3333333432674408,
0.6666666865348816,
0.4992152750492096
],
[
0.00020835333270952106,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.3335416913032532,
0.6666666865348816
],
[
0.6664583086967468,
0.9997916221618652,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.8341180682182312
],
[
0,
0,
0.8325486183166504
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 5.557786464691162,
"b": 5.557786464691162,
"c": 15.717217445373535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Pb
|
hard_negative
| false
| null | 0
| 0.028536
| 0.010349
| true
|
[
"metallic"
] | null |
mp-1185835
|
[
"Mg",
"In"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
49,
49,
49
] | 18
| 2
|
[
[
0.9997227787971497,
0.6666666865348816,
0.1666666716337204
],
[
0.6669439077377319,
0.0002772366569843143,
0.1666666716337204
],
[
0.3333333432674408,
0.33305609226226807,
0.1666666716337204
],
[
0,
0,
0.33268672227859497
],
[
0.6666666865348816,
0.3333333432674408,
0.0006466233171522617
],
[
0.6663894057273865,
0,
0.5
],
[
0.33361056447029114,
0.33361056447029114,
0.5
],
[
0,
0.6663894057273865,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.6660200357437134
],
[
0.3333333432674408,
0.6666666865348816,
0.3339799642562866
],
[
0.33305609226226807,
0.3333333432674408,
0.8333333134651184
],
[
0.0002772366569843143,
0.6669439077377319,
0.8333333134651184
],
[
0.6666666865348816,
0.9997227787971497,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.9993533492088318
],
[
0,
0,
0.667313277721405
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 5.47741174697876,
"b": 5.47741174697876,
"c": 15.515396118164062,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5In
|
hard_negative
| false
| null | 0
| 0.042903
| -0.006579
| true
|
[
"metallic"
] | null |
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