mp_id
stringlengths 4
38
| elements
listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
int32 1
200
| num_elements
int32 1
10
| fractional_coords
listlengths 1
200
| lattice
dict | spacegroup_number
int32 0
230
| reduced_formula
stringlengths 1
24
| tier
stringclasses 3
values | is_li_containing
bool 2
classes | num_li_atoms
int32 0
104
⌀ | band_gap
float32 0
17.9
⌀ | energy_above_hull
float32 0
9.71
⌀ | formation_energy_per_atom
float32 -5.15
8.99
⌀ | is_metal
bool 2
classes | source_tags
listlengths 1
5
⌀ | source
stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1023608
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22
] | 16
| 2
|
[
[
0,
0,
0
],
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0
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0
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[
0,
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]
] |
{
"a": 6.382724761962891,
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"c": 10.144193649291992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Ti
|
hard_negative
| false
| null | 0
| 0.075599
| 0.075599
| true
|
[
"metallic"
] | null |
mp-1023610
|
[
"Mg",
"Cu"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
29
] | 16
| 2
|
[
[
0,
0,
0.5
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0
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0
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[
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[
0,
0,
0
]
] |
{
"a": 6.287541389465332,
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"c": 10.001800537109375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Cu
|
hard_negative
| false
| null | 0
| 0.051874
| 0.035472
| true
|
[
"metallic"
] | null |
mp-1023611
|
[
"Mg",
"V"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
23
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
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0
],
[
0.00043200000072829425,
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0.5
],
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0.49945300817489624,
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0
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0.499783992767334,
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],
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0
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0.499783992767334,
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0.5
],
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0.16378749907016754,
0.3275749981403351,
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0.16378749907016754,
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[
0.6666666865348816,
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],
[
0,
0,
0
]
] |
{
"a": 6.362412452697754,
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"c": 10.158272743225098,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15V
|
hard_negative
| false
| null | 0
| 0.108783
| 0.108783
| true
|
[
"metallic"
] | null |
mp-1023616
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
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0
],
[
0.5009171366691589,
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],
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0
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0.5009171366691589,
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0
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0.5
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0.3304714262485504,
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0.7569745779037476
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0.834764301776886,
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0.24302542209625244
],
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0.834764301776886,
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0.834764301776886,
0.669528603553772,
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],
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0.834764301776886,
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],
[
0.3333333432674408,
0.6666666865348816,
0.747762143611908
],
[
0,
0,
0
]
] |
{
"a": 6.305942058563232,
"b": 6.305942058563232,
"c": 10.09716796875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Zn
|
hard_negative
| false
| null | 0
| 0.045932
| 0.03265
| true
|
[
"metallic"
] | null |
mp-1023619
|
[
"Mg",
"Zr"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
40
] | 16
| 2
|
[
[
0,
0,
0
],
[
0.007317550014704466,
0.5036587715148926,
0.5
],
[
0.9996435642242432,
0.4998217821121216,
0
],
[
0.4963412284851074,
0.5036587715148926,
0.5
],
[
0.5001782178878784,
0.4998217821121216,
0
],
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0.4963412284851074,
0.9926824569702148,
0.5
],
[
0.5001782178878784,
0.00035645999014377594,
0
],
[
0.16374096274375916,
0.3274819254875183,
0.2519758343696594
],
[
0.16374096274375916,
0.3274819254875183,
0.7480241656303406
],
[
0.16374096274375916,
0.8362590074539185,
0.2519758343696594
],
[
0.16374096274375916,
0.8362590074539185,
0.7480241656303406
],
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0.6725180745124817,
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],
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0.6725180745124817,
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0.7480241656303406
],
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0.6666666865348816,
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],
[
0.6666666865348816,
0.3333333432674408,
0.7445739507675171
],
[
0,
0,
0.5
]
] |
{
"a": 6.386221885681152,
"b": 6.386221885681152,
"c": 10.166603088378906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Zr
|
hard_negative
| false
| null | 0
| 0.046276
| 0.046276
| true
|
[
"metallic"
] | null |
mp-1023622
|
[
"Mg",
"Ni"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28
] | 16
| 2
|
[
[
0,
0,
0
],
[
0.9953439831733704,
0.4976719915866852,
0.5
],
[
0.0032140000257641077,
0.5016070008277893,
0
],
[
0.5023279786109924,
0.4976719915866852,
0.5
],
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0.4983929991722107,
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0
],
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0.5023279786109924,
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0.4983929991722107,
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0
],
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0.1604284942150116,
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0.26210299134254456
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0.1604284942150116,
0.3208569884300232,
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0.1604284942150116,
0.839571475982666,
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],
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0.1604284942150116,
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0.6791430115699768,
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],
[
0,
0,
0.5
]
] |
{
"a": 6.3133087158203125,
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"c": 10.054228782653809,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Ni
|
hard_negative
| false
| null | 0
| 0.076083
| 0.047389
| true
|
[
"metallic"
] | null |
mp-1023624
|
[
"Mg",
"Co"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
27
] | 16
| 2
|
[
[
0,
0,
0
],
[
0.9954509735107422,
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0.5
],
[
0.00406600022688508,
0.502032995223999,
0
],
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0.5022745132446289,
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0.5
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0.497967004776001,
0.502032995223999,
0
],
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0.5022745132446289,
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0.5
],
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0.497967004776001,
0.995934009552002,
0
],
[
0.15954799950122833,
0.31909599900245667,
0.2645440101623535
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[
0.15954799950122833,
0.31909599900245667,
0.7354559898376465
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0.15954799950122833,
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0.15954799950122833,
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[
0.6666666865348816,
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[
0,
0,
0.5
]
] |
{
"a": 6.295016288757324,
"b": 6.295016288757324,
"c": 9.970830917358398,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Co
|
hard_negative
| false
| null | 0
| 0.065632
| 0.065632
| true
|
[
"metallic"
] | null |
mp-1023632
|
[
"Mg",
"Fe"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
26
] | 16
| 2
|
[
[
0,
0,
0
],
[
0.9948520064353943,
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0.5
],
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0.0035439999774098396,
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0
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0.5025740265846252,
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0.4982280135154724,
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0
],
[
0.5025740265846252,
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0.5
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[
0.4982280135154724,
0.9964560270309448,
0
],
[
0.15929199755191803,
0.31858399510383606,
0.2658489942550659
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[
0.15929199755191803,
0.31858399510383606,
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0.15929199755191803,
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0.2658489942550659
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0.15929199755191803,
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[
0.6814159750938416,
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[
0.6666666865348816,
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],
[
0,
0,
0.5
]
] |
{
"a": 6.3048601150512695,
"b": 6.3048601150512695,
"c": 9.939620018005371,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Fe
|
hard_negative
| false
| null | 0
| 0.107781
| 0.107781
| true
|
[
"metallic"
] | null |
mp-1023633
|
[
"Mg",
"Ce"
] |
[
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0.6666666865348816,
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0
],
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0
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0.15981248021125793,
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0.15981248021125793,
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0
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0.16919870674610138,
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],
[
0.3333333432674408,
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]
] |
{
"a": 6.530569553375244,
"b": 6.530569553375244,
"c": 10.25227165222168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeMg15
|
hard_negative
| false
| null | 0
| 0.074557
| 0.04576
| true
|
[
"metallic"
] | null |
mp-1023924
|
[
"S",
"Mo"
] |
[
42,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.08949297666549683
],
[
0.3333333432674408,
0.6666666865348816,
0.9105070233345032
]
] |
{
"a": 3.184126138687134,
"b": 3.184126138687134,
"c": 17.3346004486084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoS2
|
general_inorganic
| false
| null | 1.6606
| 0.01444
| -0.951703
| false
|
[
"sulfide"
] | null |
mp-1023934
|
[
"Se",
"Mo"
] |
[
42,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.0940123125910759
],
[
0.3333333432674408,
0.6666666865348816,
0.9059876799583435
]
] |
{
"a": 3.3203649520874023,
"b": 3.3203649520874023,
"c": 17.59125328063965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoSe2
|
general_inorganic
| false
| null | 1.4311
| 0.016104
| -0.733833
| false
| null | null |
mp-1023935
|
[
"Mo",
"Te"
] |
[
52,
52,
42
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8978554606437683
],
[
0.3333333432674408,
0.6666666865348816,
0.10214454680681229
],
[
0,
0,
0
]
] |
{
"a": 3.5602328777313232,
"b": 3.5602328777313232,
"c": 17.524057388305664,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Te2Mo
|
general_inorganic
| false
| null | 1.07
| 0.021611
| -0.285761
| false
| null | null |
mp-1023936
|
[
"Se",
"W"
] |
[
74,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.09978652000427246
],
[
0.3333333432674408,
0.6666666865348816,
0.9002134799957275
]
] |
{
"a": 3.3179376125335693,
"b": 3.3179376125335693,
"c": 16.65814208984375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
WSe2
|
general_inorganic
| false
| null | 1.5378
| 0.01575
| -0.587869
| false
| null | null |
mp-1023937
|
[
"S",
"W"
] |
[
74,
16,
16
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.9079995155334473
],
[
0.6666666865348816,
0.3333333432674408,
0.09200050681829453
]
] |
{
"a": 3.183516263961792,
"b": 3.183516263961792,
"c": 16.950578689575195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
WS2
|
general_inorganic
| false
| null | 1.8091
| 0.014158
| -0.869422
| false
|
[
"sulfide"
] | null |
mp-1025571
|
[
"S",
"W"
] |
[
74,
74,
74,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.2737526595592499
],
[
0,
0,
0.7262473702430725
],
[
0.3333333432674408,
0.6666666865348816,
0.2191006988286972
],
[
0.3333333432674408,
0.6666666865348816,
0.6702560186386108
],
[
0,
0,
0.44533422589302063
],
[
0.3333333432674408,
0.6666666865348816,
0.32974398136138916
],
[
0.3333333432674408,
0.6666666865348816,
0.7808992862701416
],
[
0,
0,
0.5546658039093018
]
] |
{
"a": 3.1829540729522705,
"b": 3.1829540729522705,
"c": 28.532217025756836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
WS2
|
general_inorganic
| false
| null | 1.6345
| 0.005167
| -0.878413
| false
|
[
"sulfide"
] | null |
mp-1025573
|
[
"Te",
"W"
] |
[
52,
52,
52,
52,
52,
52,
74,
74,
74
] | 9
| 2
|
[
[
0,
0,
0.056240420788526535
],
[
0.3333333432674408,
0.6666666865348816,
0.7127019762992859
],
[
0.3333333432674408,
0.6666666865348816,
0.1748962700366974
],
[
0.3333333432674408,
0.6666666865348816,
0.825103759765625
],
[
0.3333333432674408,
0.6666666865348816,
0.2872980535030365
],
[
0,
0,
0.943759560585022
],
[
0,
0,
0.7688745260238647
],
[
0,
0,
0.23112548887729645
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.561896562576294,
"b": 3.561896562576294,
"c": 31.948511123657227,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Te2W
|
general_inorganic
| false
| null | 0.6644
| 0.040602
| -0.07595
| false
| null | null |
mp-1025799
|
[
"Se",
"Mo"
] |
[
42,
42,
42,
34,
34,
34,
34,
34,
34
] | 9
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7688735723495483
],
[
0.3333333432674408,
0.6666666865348816,
0.23112639784812927
],
[
0.3333333432674408,
0.6666666865348816,
0.05630531907081604
],
[
0.6666666865348816,
0.3333333432674408,
0.8251784443855286
],
[
0.6666666865348816,
0.3333333432674408,
0.28738540410995483
],
[
0.3333333432674408,
0.6666666865348816,
0.9436946511268616
],
[
0.6666666865348816,
0.3333333432674408,
0.7126145958900452
],
[
0.6666666865348816,
0.3333333432674408,
0.17482158541679382
]
] |
{
"a": 3.321350336074829,
"b": 3.321350336074829,
"c": 29.387584686279297,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoSe2
|
general_inorganic
| false
| null | 1.1603
| 0.005314
| -0.744623
| false
| null | null |
mp-1025874
|
[
"S",
"Mo"
] |
[
42,
42,
42,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.771835207939148
],
[
0.3333333432674408,
0.6666666865348816,
0.22816477715969086
],
[
0.3333333432674408,
0.6666666865348816,
0.05466587841510773
],
[
0.6666666865348816,
0.3333333432674408,
0.8265069127082825
],
[
0.6666666865348816,
0.3333333432674408,
0.2828124761581421
],
[
0.3333333432674408,
0.6666666865348816,
0.9453341364860535
],
[
0.6666666865348816,
0.3333333432674408,
0.7171875238418579
],
[
0.6666666865348816,
0.3333333432674408,
0.17349308729171753
]
] |
{
"a": 3.1840155124664307,
"b": 3.1840155124664307,
"c": 28.387319564819336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoS2
|
general_inorganic
| false
| null | 1.5093
| 0.004413
| -0.961729
| false
|
[
"sulfide"
] | null |
mp-1038715
|
[
"Mg",
"Ce"
] |
[
58,
12
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.0709192752838135,
"b": 3.0709192752838135,
"c": 6.026174545288086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeMg
|
hard_negative
| false
| null | 0
| 0.041189
| 0.004797
| true
|
[
"metallic"
] | null |
mp-1038724
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.816648006439209
],
[
0,
0,
0.5
],
[
0,
0,
0.18335199356079102
],
[
0.6666666865348816,
0.3333333432674408,
0.6602799892425537
],
[
0.6666666865348816,
0.3333333432674408,
0.3397200107574463
]
] |
{
"a": 3.7860803604125977,
"b": 3.7860803604125977,
"c": 17.502309799194336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ca2Mg
|
hard_negative
| false
| null | 0
| 0.111108
| 0.052358
| true
|
[
"metallic"
] | null |
mp-1038829
|
[
"Mg",
"Cd"
] |
[
12,
48
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.1683433055877686,
"b": 3.1683433055877686,
"c": 4.932693004608154,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgCd
|
hard_negative
| false
| null | 0
| 0.055305
| -0.039327
| true
|
[
"metallic"
] | null |
mp-1038869
|
[
"Mg",
"Cd"
] |
[
12,
48,
48,
48
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7477864623069763
],
[
0.6666666865348816,
0.3333333432674408,
0.2522135376930237
]
] |
{
"a": 3.13457989692688,
"b": 3.13457989692688,
"c": 10.038409233093262,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgCd3
|
hard_negative
| false
| null | 0
| 0.055033
| 0.007717
| true
|
[
"metallic"
] | null |
mp-1038873
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.33373698592185974
],
[
0,
0,
0
],
[
0,
0,
0.6662629842758179
],
[
0.6666666865348816,
0.3333333432674408,
0.16683299839496613
],
[
0.6666666865348816,
0.3333333432674408,
0.8331670165061951
]
] |
{
"a": 3.1369783878326416,
"b": 3.1369783878326416,
"c": 18.061565399169922,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ce2Mg
|
hard_negative
| false
| null | 0
| 0.077532
| 0.053271
| true
|
[
"metallic"
] | null |
mp-1038876
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7493289709091187
],
[
0,
0,
0.25067099928855896
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.1947641372680664,
"b": 3.1947641372680664,
"c": 11.752828598022461,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ce3Mg
|
hard_negative
| false
| null | 0
| 0.085702
| 0.067506
| true
|
[
"metallic"
] | null |
mp-1038878
|
[
"Mg",
"Ce"
] |
[
58,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7649286985397339
],
[
0.6666666865348816,
0.3333333432674408,
0.23507128655910492
]
] |
{
"a": 3.11979079246521,
"b": 3.11979079246521,
"c": 11.134344100952148,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeMg3
|
hard_negative
| false
| null | 0
| 0.039219
| -0.01537
| true
|
[
"metallic"
] | null |
mp-1038915
|
[
"Ca",
"Zn"
] |
[
20,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.918170213699341,
"b": 3.918170213699341,
"c": 4.330627918243408,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CaZn
|
hard_negative
| false
| null | 0
| 0.196166
| -0.051328
| true
|
[
"metallic"
] | null |
mp-1038961
|
[
"Mg",
"Ca"
] |
[
20,
12
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.668118476867676,
"b": 3.668118476867676,
"c": 5.622297763824463,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CaMg
|
hard_negative
| false
| null | 0
| 0.135872
| 0.047748
| true
|
[
"metallic"
] | null |
mp-1038976
|
[
"Mg",
"Ce"
] |
[
58,
12,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8184249997138977
],
[
0.3333333432674408,
0.6666666865348816,
0.6598208546638489
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.3401791453361511
],
[
0.6666666865348816,
0.3333333432674408,
0.1815749853849411
]
] |
{
"a": 3.1519899368286133,
"b": 3.1519899368286133,
"c": 16.17889976501465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeMg5
|
hard_negative
| false
| null | 0
| 0.032972
| -0.012398
| true
|
[
"metallic"
] | null |
mp-1039011
|
[
"Mg",
"Cd"
] |
[
12,
48,
48,
48,
48,
48
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8353336453437805
],
[
0,
0,
0.6676422357559204
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.332357794046402
],
[
0.6666666865348816,
0.3333333432674408,
0.16466635465621948
]
] |
{
"a": 3.1235194206237793,
"b": 3.1235194206237793,
"c": 15.182618141174316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgCd5
|
hard_negative
| false
| null | 0
| 0.078059
| 0.046515
| true
|
[
"metallic"
] | null |
mp-1039019
|
[
"Mg",
"Al"
] |
[
12,
13
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.9938361644744873,
"b": 2.9938361644744873,
"c": 4.85148286819458,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgAl
|
hard_negative
| false
| null | 0
| 0.063788
| 0.053583
| true
|
[
"metallic"
] | null |
mp-1039026
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
48,
48
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8308759927749634
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.16912400722503662
],
[
0,
0,
0.66566401720047
],
[
0,
0,
0.3343360126018524
]
] |
{
"a": 3.1498258113861084,
"b": 3.1498258113861084,
"c": 15.69361400604248,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg2Cd
|
hard_negative
| false
| null | 0
| 0.088256
| 0.0228
| true
|
[
"metallic"
] | null |
mp-1039028
|
[
"Mg",
"Ca"
] |
[
20,
12,
12,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8240619897842407
],
[
0,
0,
0.6627579927444458
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.3372420072555542
],
[
0.6666666865348816,
0.3333333432674408,
0.17593799531459808
]
] |
{
"a": 3.300431966781616,
"b": 3.300431966781616,
"c": 16.459997177124023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CaMg5
|
hard_negative
| false
| null | 0
| 0.150959
| 0.09221
| true
|
[
"metallic"
] | null |
mp-1039055
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
48
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7426612377166748
],
[
0.6666666865348816,
0.3333333432674408,
0.2573387622833252
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.1820857524871826,
"b": 3.1820857524871826,
"c": 10.027860641479492,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg3Cd
|
hard_negative
| false
| null | 0
| 0.048694
| -0.002174
| true
|
[
"metallic"
] | null |
mp-1039074
|
[
"Mg",
"Bi"
] |
[
12,
83
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.7655508518218994,
"b": 3.7655508518218994,
"c": 4.580231189727783,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgBi
|
hard_negative
| false
| null | 0
| 0.156763
| 0.007874
| true
|
[
"metallic"
] | null |
mp-1039117
|
[
"Mg",
"Ca"
] |
[
20,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7645480036735535
],
[
0.6666666865348816,
0.3333333432674408,
0.23545199632644653
]
] |
{
"a": 3.409074306488037,
"b": 3.409074306488037,
"c": 10.880675315856934,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CaMg3
|
hard_negative
| false
| null | 0
| 0.161983
| 0.073859
| true
|
[
"metallic"
] | null |
mp-1039142
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.27047300338745117
],
[
0,
0,
0.7295269966125488
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.8157424926757812,
"b": 3.8157424926757812,
"c": 11.979621887207031,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ca3Mg
|
hard_negative
| false
| null | 0
| 0.079995
| 0.035933
| true
|
[
"metallic"
] | null |
mp-1039175
|
[
"Mg",
"Cd"
] |
[
12,
12,
48,
48,
48,
48
] | 6
| 2
|
[
[
0,
0,
0.166253000497818
],
[
0,
0,
0.8337470293045044
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.33083298802375793
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6691669821739197
]
] |
{
"a": 3.120772123336792,
"b": 3.120772123336792,
"c": 15.95918083190918,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgCd2
|
hard_negative
| false
| null | 0
| 0.091464
| 0.028376
| true
|
[
"metallic"
] | null |
mp-1039233
|
[
"Mg",
"Ca"
] |
[
20,
20,
12,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.3273929953575134
],
[
0,
0,
0.6726070046424866
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.1550000011920929
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8450000286102295
]
] |
{
"a": 3.4832873344421387,
"b": 3.4832873344421387,
"c": 16.686065673828125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CaMg2
|
hard_negative
| false
| null | 0
| 0.1988
| 0.081301
| true
|
[
"metallic"
] | null |
mp-1039355
|
[
"Mg",
"Ce"
] |
[
58,
58,
12,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.17491458356380463
],
[
0,
0,
0.8250854015350342
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.34712570905685425
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6528742909431458
]
] |
{
"a": 3.101780652999878,
"b": 3.101780652999878,
"c": 17.116283416748047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeMg2
|
hard_negative
| false
| null | 0
| 0.041905
| -0.006618
| true
|
[
"metallic"
] | null |
mp-1039385
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
20,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8533704280853271
],
[
0,
0,
0.6760535836219788
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.32394644618034363
],
[
0.6666666865348816,
0.3333333432674408,
0.14662958681583405
],
[
0,
0,
0
]
] |
{
"a": 3.88462233543396,
"b": 3.88462233543396,
"c": 18.4254093170166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ca5Mg
|
hard_negative
| false
| null | 0
| 0.070039
| 0.040664
| true
|
[
"metallic"
] | null |
mp-1039434
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
48
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8349519968032837
],
[
0,
0,
0.6673210263252258
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.33267900347709656
],
[
0.6666666865348816,
0.3333333432674408,
0.1650480031967163
],
[
0,
0,
0
]
] |
{
"a": 3.148998737335205,
"b": 3.148998737335205,
"c": 15.912805557250977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg5Cd
|
hard_negative
| false
| null | 0
| 0.071886
| 0.037974
| true
|
[
"metallic"
] | null |
mp-1039435
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
58,
12
] | 6
| 2
|
[
[
0,
0,
0.832859992980957
],
[
0.6666666865348816,
0.3333333432674408,
0.6648179888725281
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3351820111274719
],
[
0,
0,
0.16714000701904297
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.2008554935455322,
"b": 3.2008554935455322,
"c": 17.657272338867188,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ce5Mg
|
hard_negative
| false
| null | 0
| 0.082773
| 0.070642
| true
|
[
"metallic"
] | null |
mp-1039443
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
48,
48,
48
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.6678869724273682
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.33211299777030945
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8319770097732544
],
[
0,
0,
0.1680230051279068
]
] |
{
"a": 3.123863458633423,
"b": 3.123863458633423,
"c": 16.093345642089844,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgCd
|
hard_negative
| false
| null | 0
| 0.13644
| 0.041808
| true
|
[
"metallic"
] | null |
mp-1039536
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8057739734649658
],
[
0.6666666865348816,
0.3333333432674408,
0.1942259967327118
],
[
0,
0,
0.6423770189285278
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.35762301087379456
]
] |
{
"a": 3.68739914894104,
"b": 3.68739914894104,
"c": 16.781713485717773,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CaMg
|
hard_negative
| false
| null | 0
| 0.173423
| 0.0853
| true
|
[
"metallic"
] | null |
mp-1039574
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.820992112159729
],
[
0.6666666865348816,
0.3333333432674408,
0.1790079027414322
],
[
0.3333333432674408,
0.6666666865348816,
0.6510645747184753
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.34893545508384705
]
] |
{
"a": 3.1159024238586426,
"b": 3.1159024238586426,
"c": 17.3172607421875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeMg
|
hard_negative
| false
| null | 0
| 0.075725
| 0.039333
| true
|
[
"metallic"
] | null |
mp-10628
|
[
"S",
"Ta"
] |
[
73,
16
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.2808899879455566,
"b": 3.2808899879455566,
"c": 3.332706928253174,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TaS
|
hard_negative
| false
| null | 0
| 0.221105
| -0.918302
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1063003
|
[
"N",
"Os"
] |
[
76,
7,
7
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8267790079116821
],
[
0.6666666865348816,
0.3333333432674408,
0.17322100698947906
]
] |
{
"a": 3.005830764770508,
"b": 3.005830764770508,
"c": 3.7758800983428955,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
OsN2
|
hard_negative
| false
| null | 0
| 0.70126
| 0.70126
| true
|
[
"metallic"
] | null |
mp-1079260
|
[
"Se",
"In"
] |
[
49,
49,
49,
49,
34,
34,
34,
34
] | 8
| 2
|
[
[
0,
0,
0.577393651008606
],
[
0,
0,
0.42260631918907166
],
[
0.3333333432674408,
0.6666666865348816,
0.9226095080375671
],
[
0.3333333432674408,
0.6666666865348816,
0.07739049196243286
],
[
0.6666666865348816,
0.3333333432674408,
0.8530000448226929
],
[
0.6666666865348816,
0.3333333432674408,
0.14699992537498474
],
[
0.3333333432674408,
0.6666666865348816,
0.6470156908035278
],
[
0.3333333432674408,
0.6666666865348816,
0.3529842793941498
]
] |
{
"a": 4.047329425811768,
"b": 4.047329425811768,
"c": 18.052064895629883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
InSe
|
general_inorganic
| false
| null | 0.6561
| 0.001797
| -0.67493
| false
| null | null |
mp-1080279
|
[
"Se",
"Ce"
] |
[
58,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.13016800582408905
],
[
0.3333333432674408,
0.6666666865348816,
0.8698319792747498
]
] |
{
"a": 4.079188346862793,
"b": 4.079188346862793,
"c": 12.91402816772461,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeSe2
|
general_inorganic
| false
| null | 0.4972
| 0.28576
| -1.653368
| false
| null | null |
mp-1080325
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.7500079870223999
],
[
0.3333333432674408,
0.6666666865348816,
0.2499919980764389
],
[
0.3333333432674408,
0.6666666865348816,
0.9366959929466248
],
[
0.3333333432674408,
0.6666666865348816,
0.06330399960279465
],
[
0,
0,
0.8131960034370422
],
[
0,
0,
0.18680399656295776
],
[
0,
0,
0.6866980195045471
],
[
0,
0,
0.31330201029777527
],
[
0.6666666865348816,
0.3333333432674408,
0.5634049773216248
],
[
0.6666666865348816,
0.3333333432674408,
0.43659499287605286
]
] |
{
"a": 4.097793102264404,
"b": 4.097793102264404,
"c": 26.813806533813477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeSe2
|
general_inorganic
| false
| null | 0.1847
| 0.278267
| -1.660861
| false
| null | null |
mp-1094197
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
50,
50
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.833948016166687
],
[
0,
0,
0.5
],
[
0,
0,
0.16605199873447418
],
[
0.6666666865348816,
0.3333333432674408,
0.6667100191116333
],
[
0.6666666865348816,
0.3333333432674408,
0.3332900106906891
]
] |
{
"a": 3.30850887298584,
"b": 3.30850887298584,
"c": 15.2604341506958,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg2Sn
|
hard_negative
| false
| null | 0
| 0.163973
| -0.003126
| true
|
[
"metallic"
] | null |
mp-1094227
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
50
] | 6
| 2
|
[
[
0,
0,
0.16413000226020813
],
[
0.6666666865348816,
0.3333333432674408,
0.33390799164772034
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.6660919785499573
],
[
0,
0,
0.8358700275421143
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.2486276626586914,
"b": 3.2486276626586914,
"c": 15.488560676574707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg5Sn
|
hard_negative
| false
| null | 0
| 0.111406
| 0.027856
| true
|
[
"metallic"
] | null |
mp-1094245
|
[
"Mg",
"Sn"
] |
[
12,
50,
50,
50,
50,
50
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8438850045204163
],
[
0,
0,
0.6696910262107849
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.3303090035915375
],
[
0.6666666865348816,
0.3333333432674408,
0.15611499547958374
]
] |
{
"a": 3.3201704025268555,
"b": 3.3201704025268555,
"c": 16.889083862304688,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgSn5
|
hard_negative
| false
| null | 0
| 0.094517
| 0.052742
| true
|
[
"metallic"
] | null |
mp-1094265
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
22
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.837116003036499
],
[
0,
0,
0.6670420169830322
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.33295801281929016
],
[
0.6666666865348816,
0.3333333432674408,
0.16288399696350098
],
[
0,
0,
0
]
] |
{
"a": 3.096085786819458,
"b": 3.096085786819458,
"c": 15.434915542602539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg5Ti
|
hard_negative
| false
| null | 0
| 0.10996
| 0.10996
| true
|
[
"metallic"
] | null |
mp-1094268
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.9990659952163696,
0.4995329976081848,
0
],
[
0.5004670023918152,
0.4995329976081848,
0
],
[
0.5004670023918152,
0.0009340000106021762,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
],
[
0.3377070128917694,
0.1688535064458847,
0.5
],
[
0.8311464786529541,
0.1688535064458847,
0.5
],
[
0.8311464786529541,
0.662293016910553,
0.5
]
] |
{
"a": 6.408753395080566,
"b": 6.408753395080566,
"c": 5.24568510055542,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ZrSn
|
hard_negative
| false
| null | 0
| 0.36041
| -0.241734
| true
|
[
"metallic"
] | null |
mp-1094286
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
12,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7230690121650696
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2769309878349304
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8884419798851013
],
[
0,
0,
0.11155799776315689
]
] |
{
"a": 4.252932548522949,
"b": 4.252932548522949,
"c": 15.813813209533691,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SrMg
|
hard_negative
| false
| null | 0
| 0.203603
| 0.135982
| true
|
[
"metallic"
] | null |
mp-1094303
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.8000800013542175
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.19991999864578247
],
[
0,
0,
0.6495100259780884
],
[
0,
0,
0.350490003824234
]
] |
{
"a": 4.257286071777344,
"b": 4.257286071777344,
"c": 17.375829696655273,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Sr2Mg
|
hard_negative
| false
| null | 0
| 0.139891
| 0.09481
| true
|
[
"metallic"
] | null |
mp-1094314
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8656039834022522
],
[
0,
0,
0.6815450191497803
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.3184550106525421
],
[
0.3333333432674408,
0.6666666865348816,
0.1343960016965866
],
[
0,
0,
0
]
] |
{
"a": 4.276158332824707,
"b": 4.276158332824707,
"c": 19.12615394592285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Sr5Mg
|
hard_negative
| false
| null | 0
| 0.087644
| 0.065104
| true
|
[
"metallic"
] | null |
mp-1094321
|
[
"Mg",
"Sr"
] |
[
38,
12,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8071879744529724
],
[
0.6666666865348816,
0.3333333432674408,
0.6541100144386292
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.34588998556137085
],
[
0,
0,
0.1928119957447052
]
] |
{
"a": 3.521982192993164,
"b": 3.521982192993164,
"c": 15.377185821533203,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SrMg5
|
hard_negative
| false
| null | 0
| 0.212814
| 0.154818
| true
|
[
"metallic"
] | null |
mp-1094322
|
[
"Mg",
"Ti"
] |
[
12,
22,
22,
22,
22,
22
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.8205980062484741
],
[
0,
0,
0.663748025894165
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.33625200390815735
],
[
0.3333333432674408,
0.6666666865348816,
0.17940199375152588
]
] |
{
"a": 2.9587457180023193,
"b": 2.9587457180023193,
"c": 14.323394775390625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgTi5
|
hard_negative
| false
| null | 0
| 0.066652
| 0.066652
| true
|
[
"metallic"
] | null |
mp-1094323
|
[
"Mg",
"Sr"
] |
[
38,
38,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.18208099901676178
],
[
0.6666666865348816,
0.3333333432674408,
0.8179190158843994
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.3670629858970642
],
[
0,
0,
0
],
[
0,
0,
0.6329370141029358
]
] |
{
"a": 4.052114486694336,
"b": 4.052114486694336,
"c": 14.957651138305664,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SrMg2
|
hard_negative
| false
| null | 0
| 0.271705
| 0.181543
| true
|
[
"metallic"
] | null |
mp-1094341
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
22,
22,
22,
22
] | 8
| 2
|
[
[
0.012415999546647072,
0.5062080025672913,
0
],
[
0.49379199743270874,
0.5062080025672913,
0
],
[
0.49379199743270874,
0.9875839948654175,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0.7026159763336182,
0.8513079881668091,
0.5
],
[
0.14869199693202972,
0.29738399386405945,
0.5
],
[
0.14869199693202972,
0.8513079881668091,
0.5
]
] |
{
"a": 6.138230800628662,
"b": 6.138230800628662,
"c": 4.836781024932861,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgTi
|
hard_negative
| false
| null | 0
| 0.203165
| 0.203165
| true
|
[
"metallic"
] | null |
mp-1094423
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3288930058479309
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6711069941520691
],
[
0,
0,
0.1647229939699173
],
[
0,
0,
0.8352770209312439
]
] |
{
"a": 3.55049991607666,
"b": 3.55049991607666,
"c": 16.711759567260742,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Y2Mg
|
hard_negative
| false
| null | 0
| 0.147378
| 0.097793
| true
|
[
"metallic"
] | null |
mp-1094426
|
[
"Mg",
"Zn"
] |
[
12,
12,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0.6711900234222412
],
[
0,
0,
0.3288100063800812
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8436790108680725
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.15632100403308868
]
] |
{
"a": 2.9478743076324463,
"b": 2.9478743076324463,
"c": 13.851020812988281,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgZn2
|
hard_negative
| false
| null | 0
| 0.155298
| 0.024668
| true
|
[
"metallic"
] | null |
mp-1094428
|
[
"Mg",
"Zn"
] |
[
12,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8249520063400269
],
[
0.6666666865348816,
0.3333333432674408,
0.6636210083961487
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3363789916038513
],
[
0,
0,
0.17504799365997314
]
] |
{
"a": 2.7972655296325684,
"b": 2.7972655296325684,
"c": 14.372676849365234,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgZn5
|
hard_negative
| false
| null | 0
| 0.106836
| 0.039517
| true
|
[
"metallic"
] | null |
mp-1094438
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
30,
30
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.31679201126098633
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6832079887390137
],
[
0,
0,
0.15861600637435913
],
[
0,
0,
0.8413839936256409
]
] |
{
"a": 3.0926122665405273,
"b": 3.0926122665405273,
"c": 14.582468032836914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg2Zn
|
hard_negative
| false
| null | 0
| 0.090166
| 0.01933
| true
|
[
"metallic"
] | null |
mp-1094441
|
[
"Mg",
"Y"
] |
[
39,
39,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.16914699971675873
],
[
0.6666666865348816,
0.3333333432674408,
0.8308529853820801
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.3406040072441101
],
[
0,
0,
0
],
[
0,
0,
0.6593959927558899
]
] |
{
"a": 3.321739912033081,
"b": 3.321739912033081,
"c": 16.689401626586914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
YMg2
|
hard_negative
| false
| null | 0
| 0.142856
| 0.079732
| true
|
[
"metallic"
] | null |
mp-1094450
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
30
] | 6
| 2
|
[
[
0,
0,
0.8502939939498901
],
[
0.6666666865348816,
0.3333333432674408,
0.6734179854393005
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.32658201456069946
],
[
0,
0,
0.14970600605010986
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.1109018325805664,
"b": 3.1109018325805664,
"c": 15.360452651977539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg5Zn
|
hard_negative
| false
| null | 0
| 0.08414
| 0.048722
| true
|
[
"metallic"
] | null |
mp-1094487
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
12,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8211079835891724
],
[
0,
0,
0.17889200150966644
],
[
0.6666666865348816,
0.3333333432674408,
0.6542890071868896
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.34571099281311035
]
] |
{
"a": 3.4500904083251953,
"b": 3.4500904083251953,
"c": 16.650022506713867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
YMg
|
hard_negative
| false
| null | 0
| 0.140076
| 0.065699
| true
|
[
"metallic"
] | null |
mp-1094507
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
51,
51
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3357889950275421
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6642109751701355
],
[
0,
0,
0.16649100184440613
],
[
0,
0,
0.8335090279579163
]
] |
{
"a": 3.3132364749908447,
"b": 3.3132364749908447,
"c": 15.560948371887207,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg2Sb
|
hard_negative
| false
| null | 0
| 0.308784
| -0.047992
| true
|
[
"metallic"
] | null |
mp-1094580
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.6659976243972778
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.3340023458003998
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8292542099952698
],
[
0.6666666865348816,
0.3333333432674408,
0.17074579000473022
]
] |
{
"a": 3.135932445526123,
"b": 3.135932445526123,
"c": 15.19830322265625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiMg
|
hard_negative
| true
| 3
| 0
| 0.044469
| -0.007744
| true
|
[
"li",
"metallic"
] | null |
mp-1094581
|
[
"Li",
"Mg"
] |
[
3,
3,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.6667871475219727
],
[
0.6666666865348816,
0.3333333432674408,
0.33321285247802734
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.829067587852478
],
[
0,
0,
0.5
],
[
0,
0,
0.17093244194984436
]
] |
{
"a": 3.1224751472473145,
"b": 3.1224751472473145,
"c": 15.235435485839844,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiMg2
|
hard_negative
| true
| 2
| 0
| 0.038651
| -0.017099
| true
|
[
"li",
"metallic"
] | null |
mp-1094588
|
[
"Li",
"Mg"
] |
[
3,
12,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8363369703292847
],
[
0.6666666865348816,
0.3333333432674408,
0.6678038239479065
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3321961760520935
],
[
0,
0,
0.16366301476955414
]
] |
{
"a": 3.1728734970092773,
"b": 3.1728734970092773,
"c": 15.11872673034668,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiMg5
|
hard_negative
| true
| 1
| 0
| 0.017
| -0.010875
| true
|
[
"li",
"metallic"
] | null |
mp-1094590
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.1697627454996109
],
[
0,
0,
0.33336716890335083
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.6666328310966492
],
[
0.6666666865348816,
0.3333333432674408,
0.8302372694015503
],
[
0,
0,
0
]
] |
{
"a": 3.0621860027313232,
"b": 3.0621860027313232,
"c": 15.322830200195312,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Li5Mg
|
hard_negative
| true
| 5
| 0
| 0.011561
| -0.005843
| true
|
[
"li",
"metallic"
] | null |
mp-1094610
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
31,
31
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.17757299542427063
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.822426974773407
],
[
0,
0,
0.33746999502182007
],
[
0,
0,
0.6625300049781799
]
] |
{
"a": 3.1178336143493652,
"b": 3.1178336143493652,
"c": 14.828890800476074,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg2Ga
|
hard_negative
| false
| null | 0
| 0.082096
| -0.034564
| true
|
[
"metallic"
] | null |
mp-1094611
|
[
"Mg",
"Ga"
] |
[
12,
12,
31,
31,
31,
31
] | 6
| 2
|
[
[
0,
0,
0.1665000021457672
],
[
0,
0,
0.8335000276565552
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3296380043029785
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6703619956970215
]
] |
{
"a": 3.0630903244018555,
"b": 3.0630903244018555,
"c": 14.755410194396973,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgGa2
|
hard_negative
| false
| null | 0
| 0.104921
| -0.014654
| true
|
[
"metallic"
] | null |
mp-1094618
|
[
"Mg",
"Ga"
] |
[
12,
31,
31,
31,
31,
31
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8328980207443237
],
[
0,
0,
0.6669970154762268
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.3330030143260956
],
[
0.6666666865348816,
0.3333333432674408,
0.16710199415683746
]
] |
{
"a": 3.063039541244507,
"b": 3.063039541244507,
"c": 14.136221885681152,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgGa5
|
hard_negative
| false
| null | 0
| 0.082441
| 0.014964
| true
|
[
"metallic"
] | null |
mp-1094627
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
31,
31,
31
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.6736040115356445
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.32639598846435547
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.8324499726295471
],
[
0,
0,
0.1675499975681305
]
] |
{
"a": 3.0719149112701416,
"b": 3.0719149112701416,
"c": 15.320363998413086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgGa
|
hard_negative
| false
| null | 0
| 0.133318
| 0.000095
| true
|
[
"metallic"
] | null |
mp-1094631
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
31
] | 6
| 2
|
[
[
0,
0,
0.8411920070648193
],
[
0.6666666865348816,
0.3333333432674408,
0.6684820055961609
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3315179944038391
],
[
0,
0,
0.15880799293518066
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.12443470954895,
"b": 3.12443470954895,
"c": 15.622017860412598,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg5Ga
|
hard_negative
| false
| null | 0
| 0.079618
| 0.01709
| true
|
[
"metallic"
] | null |
mp-1094665
|
[
"Li",
"Mg"
] |
[
3,
12,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7425650954246521
],
[
0,
0,
0.2574349045753479
]
] |
{
"a": 3.1461734771728516,
"b": 3.1461734771728516,
"c": 10.121600151062012,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiMg3
|
hard_negative
| true
| 1
| 0
| 0.021343
| -0.02047
| true
|
[
"li",
"metallic"
] | null |
mp-1094688
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.2847299873828888
],
[
0,
0,
0.7152699828147888
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.2078351974487305,
"b": 4.2078351974487305,
"c": 12.373348236083984,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Sr3Mg
|
hard_negative
| false
| null | 0
| 0.107252
| 0.073441
| true
|
[
"metallic"
] | null |
mp-1094709
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
51
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7550789713859558
],
[
0.6666666865348816,
0.3333333432674408,
0.2449209988117218
],
[
0,
0,
0.5
]
] |
{
"a": 3.3370697498321533,
"b": 3.3370697498321533,
"c": 10.073741912841797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg3Sb
|
hard_negative
| false
| null | 0
| 0.256809
| -0.010773
| true
|
[
"metallic"
] | null |
mp-1094725
|
[
"Mg",
"Sn"
] |
[
12,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7329089045524597
],
[
0.6666666865348816,
0.3333333432674408,
0.26709112524986267
]
] |
{
"a": 3.402531623840332,
"b": 3.402531623840332,
"c": 10.251973152160645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgSn3
|
hard_negative
| false
| null | 0
| 0.069795
| 0.007133
| true
|
[
"metallic"
] | null |
mp-1094746
|
[
"Mg",
"Sr"
] |
[
38,
12,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.22818000614643097
],
[
0,
0,
0.7718200087547302
]
] |
{
"a": 3.5686817169189453,
"b": 3.5686817169189453,
"c": 10.94239330291748,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SrMg3
|
hard_negative
| false
| null | 0
| 0.238364
| 0.161431
| true
|
[
"metallic"
] | null |
mp-1094750
|
[
"Mg",
"Y"
] |
[
39,
12,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2421180009841919
],
[
0.3333333432674408,
0.6666666865348816,
0.7578819990158081
]
] |
{
"a": 3.307985305786133,
"b": 3.307985305786133,
"c": 10.93228530883789,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
YMg3
|
hard_negative
| false
| null | 0
| 0.129449
| 0.071953
| true
|
[
"metallic"
] | null |
mp-1094774
|
[
"Mg",
"Sr"
] |
[
38,
12
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.0516743659973145,
"b": 4.0516743659973145,
"c": 5.589379787445068,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SrMg
|
hard_negative
| false
| null | 0
| 0.2009
| 0.13328
| true
|
[
"metallic"
] | null |
mp-1094777
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
12
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24894900619983673
],
[
0.3333333432674408,
0.6666666865348816,
0.7510510087013245
],
[
0,
0,
0
]
] |
{
"a": 3.536430597305298,
"b": 3.536430597305298,
"c": 11.47127914428711,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Y3Mg
|
hard_negative
| false
| null | 0
| 0.122692
| 0.085503
| true
|
[
"metallic"
] | null |
mp-1094782
|
[
"Mg",
"Zn"
] |
[
12,
30
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.0637080669403076,
"b": 3.0637080669403076,
"c": 4.545164108276367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgZn
|
hard_negative
| false
| null | 0
| 0.108471
| 0.002217
| true
|
[
"metallic"
] | null |
mp-1094789
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
30
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7309134006500244
],
[
0.6666666865348816,
0.3333333432674408,
0.2690865993499756
],
[
0,
0,
0.5
]
] |
{
"a": 3.101346254348755,
"b": 3.101346254348755,
"c": 9.693604469299316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg3Zn
|
hard_negative
| false
| null | 0
| 0.071275
| 0.018148
| true
|
[
"metallic"
] | null |
mp-1094795
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
50
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7510179877281189
],
[
0,
0,
0.2489819973707199
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.3268656730651855,
"b": 3.3268656730651855,
"c": 9.988545417785645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg3Sn
|
hard_negative
| false
| null | 0
| 0.130519
| 0.005195
| true
|
[
"metallic"
] | null |
mp-1094800
|
[
"Mg",
"Sn"
] |
[
12,
50
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.4729902744293213,
"b": 3.4729902744293213,
"c": 4.628426551818848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgSn
|
hard_negative
| false
| null | 0
| 0.061976
| -0.063348
| true
|
[
"metallic"
] | null |
mp-1094850
|
[
"Mg",
"Ga"
] |
[
12,
31
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.151869058609009,
"b": 3.151869058609009,
"c": 4.458249568939209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgGa
|
hard_negative
| false
| null | 0
| 0.054818
| -0.078405
| true
|
[
"metallic"
] | null |
mp-1094854
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
31
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7424659729003906
],
[
0,
0,
0.257533997297287
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.1714789867401123,
"b": 3.1714789867401123,
"c": 9.776029586791992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg3Ga
|
hard_negative
| false
| null | 0
| 0.080806
| -0.012985
| true
|
[
"metallic"
] | null |
mp-1094865
|
[
"Mg",
"Ti"
] |
[
12,
22,
22,
22
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7673460245132446
],
[
0,
0,
0.23265400528907776
]
] |
{
"a": 2.958221673965454,
"b": 2.958221673965454,
"c": 9.724260330200195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgTi3
|
hard_negative
| false
| null | 0
| 0.095791
| 0.095791
| true
|
[
"metallic"
] | null |
mp-1094882
|
[
"Mg",
"Zr"
] |
[
12,
40
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.0579681396484375,
"b": 3.0579681396484375,
"c": 5.531548023223877,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgZr
|
hard_negative
| false
| null | 0
| 0.078278
| 0.078278
| true
|
[
"metallic"
] | null |
mp-1094894
|
[
"Mg",
"Ti"
] |
[
12,
22
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.894343137741089,
"b": 2.894343137741089,
"c": 5.258921146392822,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgTi
|
hard_negative
| false
| null | 0
| 0.230238
| 0.230238
| true
|
[
"metallic"
] | null |
mp-1094920
|
[
"Mg",
"Zn"
] |
[
12,
30,
30,
30
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7598329782485962
],
[
0,
0,
0.24016700685024261
]
] |
{
"a": 2.9772095680236816,
"b": 2.9772095680236816,
"c": 8.778602600097656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgZn3
|
hard_negative
| false
| null | 0
| 0.118128
| 0.019153
| true
|
[
"metallic"
] | null |
mp-1094971
|
[
"Mg",
"Ga"
] |
[
12,
31,
31,
31
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7568590044975281
],
[
0.6666666865348816,
0.3333333432674408,
0.24314099550247192
]
] |
{
"a": 3.2122843265533447,
"b": 3.2122843265533447,
"c": 8.864096641540527,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgGa3
|
hard_negative
| false
| null | 0
| 0.099384
| -0.001832
| true
|
[
"metallic"
] | null |
mp-1094982
|
[
"Li",
"Mg"
] |
[
3,
12
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.1084976196289062,
"b": 3.1084976196289062,
"c": 5.025467872619629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiMg
|
hard_negative
| true
| 1
| 0
| 0.033739
| -0.018474
| true
|
[
"li",
"metallic"
] | null |
mp-1097924
|
[
"Mg",
"Sb"
] |
[
12,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.696371078491211,
"b": 3.696371078491211,
"c": 4.338051795959473,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgSb
|
hard_negative
| false
| null | 0
| 0.201107
| -0.155669
| true
|
[
"metallic"
] | null |
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