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-1187685
|
[
"Tm",
"Bi"
] |
[
69,
69,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
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0.34509599208831787,
0.17254799604415894,
0.75
],
[
0.8274520039558411,
0.17254799604415894,
0.75
],
[
0.8274520039558411,
0.6549040079116821,
0.75
],
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0.6549040079116821,
0.8274520039558411,
0.25
],
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0.17254799604415894,
0.8274520039558411,
0.25
],
[
0.17254799604415894,
0.34509599208831787,
0.25
]
] |
{
"a": 6.83292818069458,
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"c": 5.9986348152160645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmBi3
|
hard_negative
| false
| null | 0
| 0.118417
| -0.37478
| true
|
[
"metallic"
] | null |
mp-1187686
|
[
"Tm",
"Lu"
] |
[
69,
69,
71,
71,
71,
71,
71,
71
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16647017002105713,
0.33294034004211426,
0.25
],
[
0.6670596599578857,
0.8335298299789429,
0.25
],
[
0.16647017002105713,
0.8335298299789429,
0.25
],
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0.8335298299789429,
0.6670596599578857,
0.75
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[
0.33294034004211426,
0.16647017002105713,
0.75
],
[
0.8335298299789429,
0.16647017002105713,
0.75
]
] |
{
"a": 7.065329074859619,
"b": 7.065329074859619,
"c": 5.4553728103637695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmLu3
|
hard_negative
| false
| null | 0
| 0.005316
| 0.000764
| true
|
[
"metallic"
] | null |
mp-1187689
|
[
"Yb",
"U"
] |
[
70,
70,
92,
92,
92,
92,
92,
92
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.146663635969162,
0.293327271938324,
0.25
],
[
0.706672728061676,
0.8533363938331604,
0.25
],
[
0.146663635969162,
0.8533363938331604,
0.25
],
[
0.8533363938331604,
0.706672728061676,
0.75
],
[
0.293327271938324,
0.146663635969162,
0.75
],
[
0.8533363938331604,
0.146663635969162,
0.75
]
] |
{
"a": 6.458651542663574,
"b": 6.458651542663574,
"c": 5.267355918884277,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbU3
|
hard_negative
| false
| null | 0
| 0.423481
| 0.423481
| true
|
[
"metallic"
] | null |
mp-1187690
|
[
"Sn",
"Tl"
] |
[
81,
81,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3123329281806946,
0.1561664640903473,
0.75
],
[
0.8438335061073303,
0.1561664640903473,
0.75
],
[
0.8438335061073303,
0.6876670718193054,
0.75
],
[
0.6876670718193054,
0.8438335061073303,
0.25
],
[
0.1561664640903473,
0.8438335061073303,
0.25
],
[
0.1561664640903473,
0.3123329281806946,
0.25
]
] |
{
"a": 6.7350850105285645,
"b": 6.7350850105285645,
"c": 5.846981048583984,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TlSn3
|
hard_negative
| false
| null | 0
| 0.207345
| 0.207345
| true
|
[
"metallic"
] | null |
mp-1187712
|
[
"Zr",
"Tm"
] |
[
69,
69,
40,
40,
40,
40,
40,
40
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3255077004432678,
0.1627538502216339,
0.75
],
[
0.8372461795806885,
0.1627538502216339,
0.75
],
[
0.8372461795806885,
0.6744922995567322,
0.75
],
[
0.6744922995567322,
0.8372461795806885,
0.25
],
[
0.1627538502216339,
0.8372461795806885,
0.25
],
[
0.1627538502216339,
0.3255077004432678,
0.25
]
] |
{
"a": 6.640810012817383,
"b": 6.640810012817383,
"c": 5.183635234832764,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmZr3
|
hard_negative
| false
| null | 0
| 0.016032
| 0.016032
| true
|
[
"metallic"
] | null |
mp-1187732
|
[
"V",
"Hg"
] |
[
23,
23,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34244000911712646,
0.17122000455856323,
0.75
],
[
0.8287799954414368,
0.17122000455856323,
0.75
],
[
0.8287799954414368,
0.6575599908828735,
0.75
],
[
0.6575599908828735,
0.8287799954414368,
0.25
],
[
0.17122000455856323,
0.8287799954414368,
0.25
],
[
0.17122000455856323,
0.34244000911712646,
0.25
]
] |
{
"a": 6.287179946899414,
"b": 6.287179946899414,
"c": 4.917316913604736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VHg3
|
hard_negative
| false
| null | 0
| 0.358282
| 0.358282
| true
|
[
"metallic"
] | null |
mp-1187733
|
[
"Tb",
"Np"
] |
[
65,
65,
65,
65,
65,
65,
93,
93
] | 8
| 2
|
[
[
0.16908299922943115,
0.3381659984588623,
0.25
],
[
0.16908299922943115,
0.8309170007705688,
0.25
],
[
0.6618340015411377,
0.8309170007705688,
0.25
],
[
0.8309170007705688,
0.6618340015411377,
0.75
],
[
0.8309170007705688,
0.16908299922943115,
0.75
],
[
0.3381659984588623,
0.16908299922943115,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.010869979858398,
"b": 7.010869979858398,
"c": 5.624810218811035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tb3Np
|
hard_negative
| false
| null | 0
| 0.63382
| 0.63382
| true
|
[
"metallic"
] | null |
mp-1187741
|
[
"V",
"Au"
] |
[
23,
23,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3387250006198883,
0.16936250030994415,
0.75
],
[
0.830637514591217,
0.16936250030994415,
0.75
],
[
0.830637514591217,
0.6612750291824341,
0.75
],
[
0.6612750291824341,
0.830637514591217,
0.25
],
[
0.16936250030994415,
0.830637514591217,
0.25
],
[
0.16936250030994415,
0.3387250006198883,
0.25
]
] |
{
"a": 5.853600025177002,
"b": 5.853600025177002,
"c": 4.699822902679443,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VAu3
|
hard_negative
| false
| null | 0
| 0.071252
| -0.007468
| true
|
[
"metallic"
] | null |
mp-1187755
|
[
"Al",
"U"
] |
[
92,
92,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.2883587181568146,
0.1441793590784073,
0.75
],
[
0.8558206558227539,
0.1441793590784073,
0.75
],
[
0.8558206558227539,
0.711641252040863,
0.75
],
[
0.711641252040863,
0.8558206558227539,
0.25
],
[
0.1441793590784073,
0.8558206558227539,
0.25
],
[
0.1441793590784073,
0.2883587181568146,
0.25
]
] |
{
"a": 6.351845741271973,
"b": 6.351845741271973,
"c": 4.4976654052734375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
UAl3
|
hard_negative
| false
| null | 0
| 0.054576
| -0.210392
| true
|
[
"metallic"
] | null |
mp-1187760
|
[
"Tb",
"Pu"
] |
[
65,
65,
94,
94,
94,
94,
94,
94
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3268890082836151,
0.16344450414180756,
0.75
],
[
0.8365554809570312,
0.16344450414180756,
0.75
],
[
0.8365554809570312,
0.6731110215187073,
0.75
],
[
0.6731110215187073,
0.8365554809570312,
0.25
],
[
0.16344450414180756,
0.8365554809570312,
0.25
],
[
0.16344450414180756,
0.3268890082836151,
0.25
]
] |
{
"a": 6.930523872375488,
"b": 6.930523872375488,
"c": 5.567241191864014,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbPu3
|
hard_negative
| false
| null | 0
| 0.201784
| 0.201784
| true
|
[
"metallic"
] | null |
mp-1187772
|
[
"Ti",
"U"
] |
[
92,
92,
92,
92,
92,
92,
22,
22
] | 8
| 2
|
[
[
0.3558200001716614,
0.1779100000858307,
0.75
],
[
0.8220900297164917,
0.1779100000858307,
0.75
],
[
0.8220900297164917,
0.6441799998283386,
0.75
],
[
0.6441799998283386,
0.8220900297164917,
0.25
],
[
0.1779100000858307,
0.8220900297164917,
0.25
],
[
0.1779100000858307,
0.3558200001716614,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.889932632446289,
"b": 5.889932632446289,
"c": 5.337719917297363,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
U3Ti
|
hard_negative
| false
| null | 0
| 0.330209
| 0.256819
| true
|
[
"metallic"
] | null |
mp-1187774
|
[
"Tm",
"U"
] |
[
69,
69,
92,
92,
92,
92,
92,
92
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1472885012626648,
0.2945770025253296,
0.25
],
[
0.7054229974746704,
0.8527114987373352,
0.25
],
[
0.1472885012626648,
0.8527114987373352,
0.25
],
[
0.8527114987373352,
0.7054229974746704,
0.75
],
[
0.2945770025253296,
0.1472885012626648,
0.75
],
[
0.8527114987373352,
0.1472885012626648,
0.75
]
] |
{
"a": 6.369303226470947,
"b": 6.369303226470947,
"c": 5.345695972442627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmU3
|
hard_negative
| false
| null | 0
| 0.513426
| 0.513426
| true
|
[
"metallic"
] | null |
mp-1187775
|
[
"Yb",
"Pu"
] |
[
70,
70,
94,
94,
94,
94,
94,
94
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32522615790367126,
0.16261307895183563,
0.75
],
[
0.8373869061470032,
0.16261307895183563,
0.75
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[
0.8373869061470032,
0.6747738122940063,
0.75
],
[
0.6747738122940063,
0.8373869061470032,
0.25
],
[
0.16261307895183563,
0.8373869061470032,
0.25
],
[
0.16261307895183563,
0.32522615790367126,
0.25
]
] |
{
"a": 6.838074684143066,
"b": 6.838074684143066,
"c": 5.661201000213623,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbPu3
|
hard_negative
| false
| null | 0
| 0
| -0.113592
| true
|
[
"metallic"
] | null |
mp-1187782
|
[
"Y",
"Bi"
] |
[
39,
39,
39,
39,
39,
39,
83,
83
] | 8
| 2
|
[
[
0.33524999022483826,
0.16762499511241913,
0.75
],
[
0.8323749899864197,
0.16762499511241913,
0.75
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0.8323749899864197,
0.6647499799728394,
0.75
],
[
0.6647499799728394,
0.8323749899864197,
0.25
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[
0.16762499511241913,
0.8323749899864197,
0.25
],
[
0.16762499511241913,
0.33524999022483826,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.005859851837158,
"b": 7.005859851837158,
"c": 5.604616165161133,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Y3Bi
|
hard_negative
| false
| null | 0
| 0.156491
| -0.404261
| true
|
[
"metallic"
] | null |
mp-1187789
|
[
"Y",
"Er"
] |
[
39,
39,
39,
39,
39,
39,
68,
68
] | 8
| 2
|
[
[
0.16770489513874054,
0.3354097902774811,
0.25
],
[
0.6645902395248413,
0.8322951197624207,
0.25
],
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0.16770489513874054,
0.8322951197624207,
0.25
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0.8322951197624207,
0.6645902395248413,
0.75
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0.3354097902774811,
0.16770489513874054,
0.75
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0.8322951197624207,
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0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.32110071182251,
"b": 7.32110071182251,
"c": 5.633232116699219,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Y3Er
|
hard_negative
| false
| null | 0
| 0.037283
| 0.037283
| true
|
[
"metallic"
] | null |
mp-1187798
|
[
"Y",
"Ho"
] |
[
39,
39,
39,
39,
39,
39,
67,
67
] | 8
| 2
|
[
[
0.3347375988960266,
0.1673687994480133,
0.75
],
[
0.8326312303543091,
0.1673687994480133,
0.75
],
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0.8326312303543091,
0.6652624011039734,
0.75
],
[
0.6652624011039734,
0.8326312303543091,
0.25
],
[
0.1673687994480133,
0.8326312303543091,
0.25
],
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0.1673687994480133,
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0.25
],
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.254091262817383,
"b": 7.254091262817383,
"c": 5.8391900062561035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Y3Ho
|
hard_negative
| false
| null | 0
| 0.001283
| -0.000521
| true
|
[
"metallic"
] | null |
mp-1187801
|
[
"Y",
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[
39,
39,
39,
39,
39,
39,
71,
71
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| 2
|
[
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{
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}
| 194
|
Y3Lu
|
hard_negative
| false
| null | 0
| 0.041615
| 0.035342
| true
|
[
"metallic"
] | null |
mp-1187802
|
[
"Ge",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
32,
32
] | 8
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|
[
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{
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| 194
|
Y3Ge
|
hard_negative
| false
| null | 0
| 0.257048
| -0.362469
| true
|
[
"metallic"
] | null |
mp-1187804
|
[
"Y",
"Sb"
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[
39,
39,
39,
39,
39,
39,
51,
51
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|
[
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{
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| 194
|
Y3Sb
|
hard_negative
| false
| null | 0
| 0.185705
| -0.536896
| true
|
[
"metallic"
] | null |
mp-1187807
|
[
"Sb",
"U"
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[
92,
92,
51,
51,
51,
51,
51,
51
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|
[
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| 194
|
USb3
|
hard_negative
| false
| null | 0
| 0.131506
| -0.254369
| true
|
[
"metallic"
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mp-1187810
|
[
"Ta",
"U"
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[
92,
92,
92,
92,
92,
92,
73,
73
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| 2
|
[
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| 194
|
U3Ta
|
hard_negative
| false
| null | 0
| 0.359716
| 0.359716
| true
|
[
"metallic"
] | null |
mp-1187815
|
[
"Zn",
"Yb"
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[
70,
70,
30,
30,
30,
30,
30,
30
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|
[
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| 194
|
YbZn3
|
hard_negative
| false
| null | 0
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| -0.335214
| true
|
[
"metallic"
] | null |
mp-1187817
|
[
"Tc",
"U"
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[
92,
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43,
43,
43,
43,
43
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[
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| 194
|
UTc3
|
hard_negative
| false
| null | 0
| 0.038045
| 0.038045
| true
|
[
"metallic"
] | null |
mp-1187822
|
[
"Y",
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[
39,
39,
39,
39,
39,
39,
81,
81
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|
[
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{
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| 194
|
Y3Tl
|
hard_negative
| false
| null | 0
| 0.059572
| -0.254546
| true
|
[
"metallic"
] | null |
mp-1187824
|
[
"Y",
"Bi"
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[
39,
39,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
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| 194
|
YBi3
|
hard_negative
| false
| null | 0
| 0.097607
| -0.451885
| true
|
[
"metallic"
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mp-1187826
|
[
"V",
"Sn"
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[
23,
23,
50,
50,
50,
50,
50,
50
] | 8
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|
[
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{
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| 194
|
VSn3
|
hard_negative
| false
| null | 0
| 0.380718
| 0.347172
| true
|
[
"metallic"
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mp-1187827
|
[
"In",
"Tl"
] |
[
81,
81,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
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{
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| 194
|
TlIn3
|
hard_negative
| false
| null | 0
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| 0.030785
| true
|
[
"metallic"
] | null |
mp-1187834
|
[
"In",
"Tm"
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[
69,
69,
69,
69,
69,
69,
49,
49
] | 8
| 2
|
[
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{
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| 194
|
Tm3In
|
hard_negative
| false
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| 0.007114
| -0.335974
| true
|
[
"metallic"
] | null |
mp-1187837
|
[
"Ce",
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] |
[
70,
70,
58,
58,
58,
58,
58,
58
] | 8
| 2
|
[
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| 194
|
YbCe3
|
hard_negative
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| 0.108305
| 0.108305
| true
|
[
"metallic"
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mp-1187839
|
[
"Tm",
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] |
[
69,
69,
94,
94,
94,
94,
94,
94
] | 8
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|
[
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{
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| 194
|
TmPu3
|
hard_negative
| false
| null | 0
| 0.179377
| 0.179377
| true
|
[
"metallic"
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mp-1187847
|
[
"Y",
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[
39,
39,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
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{
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| 194
|
YEr3
|
hard_negative
| false
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| 0.024628
| true
|
[
"metallic"
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mp-1187851
|
[
"Y",
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[
39,
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67,
67,
67,
67,
67
] | 8
| 2
|
[
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] |
{
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| 194
|
YHo3
|
hard_negative
| false
| null | 0
| 0.016839
| 0.015036
| true
|
[
"metallic"
] | null |
mp-1187855
|
[
"O",
"Y"
] |
[
39,
39,
8,
8
] | 4
| 2
|
[
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}
| 194
|
YO
|
hard_negative
| false
| null | 0
| 0.2211
| -3.073793
| true
|
[
"oxide",
"metallic"
] | null |
mp-1187880
|
[
"Y",
"Tm"
] |
[
39,
39,
69,
69,
69,
69,
69,
69
] | 8
| 2
|
[
[
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0.8347046375274658,
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{
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}
| 194
|
YTm3
|
hard_negative
| false
| null | 0
| 0.015688
| 0.015299
| true
|
[
"metallic"
] | null |
mp-1187883
|
[
"Y",
"Os"
] |
[
39,
39,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
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0.3333333432674408,
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{
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}
| 194
|
YOs3
|
hard_negative
| false
| null | 0
| 0.66108
| 0.388295
| true
|
[
"metallic"
] | null |
mp-1187884
|
[
"Y",
"In"
] |
[
39,
39,
39,
39,
39,
39,
49,
49
] | 8
| 2
|
[
[
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0.75
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0.828717827796936,
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0.3333333432674408,
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] |
{
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}
| 194
|
Y3In
|
hard_negative
| false
| null | 0
| 0.022471
| -0.348461
| true
|
[
"metallic"
] | null |
mp-1187948
|
[
"Ni",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
28,
28
] | 8
| 2
|
[
[
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0.17051908373832703,
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] |
{
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}
| 194
|
Zn3Ni
|
hard_negative
| false
| null | 0
| 0.033295
| -0.164082
| true
|
[
"metallic"
] | null |
mp-1187952
|
[
"Zn",
"Ag"
] |
[
30,
30,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
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0.6666666865348816,
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0.8315890431404114,
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0.8315890431404114,
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] |
{
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}
| 194
|
ZnAg3
|
hard_negative
| false
| null | 0
| 0.002016
| -0.015775
| true
|
[
"metallic"
] | null |
mp-1187959
|
[
"Y",
"Pu"
] |
[
39,
39,
94,
94,
94,
94,
94,
94
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
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0.25
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[
0.16273599863052368,
0.32547199726104736,
0.25
]
] |
{
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}
| 194
|
YPu3
|
hard_negative
| false
| null | 0
| 0.211711
| 0.211711
| true
|
[
"metallic"
] | null |
mp-1187960
|
[
"Zn",
"Os"
] |
[
30,
30,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
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0.25
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0.3333333432674408,
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0.25
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[
0.1712000072002411,
0.3424000144004822,
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]
] |
{
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}
| 194
|
ZnOs3
|
hard_negative
| false
| null | 0
| 0.400107
| 0.376332
| true
|
[
"metallic"
] | null |
mp-1187969
|
[
"Zn",
"Ag"
] |
[
30,
30,
30,
30,
30,
30,
47,
47
] | 8
| 2
|
[
[
0.3287160396575928,
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0.75
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[
0.8356419801712036,
0.1643580198287964,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
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]
] |
{
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}
| 194
|
Zn3Ag
|
hard_negative
| false
| null | 0
| 0.010586
| -0.009275
| true
|
[
"metallic"
] | null |
mp-1187971
|
[
"Si",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
14,
14
] | 8
| 2
|
[
[
0.34825730323791504,
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0.75
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0.8258713483810425,
0.17412865161895752,
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0.651742696762085,
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0.25
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[
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]
] |
{
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}
| 194
|
Yb3Si
|
hard_negative
| false
| null | 0
| 0.251655
| -0.282885
| true
|
[
"metallic"
] | null |
mp-1187975
|
[
"H",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
1,
1
] | 8
| 2
|
[
[
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0.75
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[
0.8308225274085999,
0.16917744278907776,
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0.8308225274085999,
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0.6616451144218445,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.379405975341797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3H
|
hard_negative
| false
| null | 0
| 1.049186
| 0.749286
| true
|
[
"metallic"
] | null |
mp-1187980
|
[
"Yb",
"Pb"
] |
[
70,
70,
70,
70,
70,
70,
82,
82
] | 8
| 2
|
[
[
0.3361423909664154,
0.1680711954832077,
0.75
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0.8319287896156311,
0.1680711954832077,
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0.663857638835907,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.538053512573242,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Pb
|
hard_negative
| false
| null | 0
| 0
| -0.325493
| true
|
[
"metallic"
] | null |
mp-1187985
|
[
"Nb",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
41,
41
] | 8
| 2
|
[
[
0.17229312658309937,
0.34458625316619873,
0.25
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[
0.17229312658309937,
0.8277068734169006,
0.25
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0.6554137468338013,
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0.25
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0.8277068734169006,
0.6554137468338013,
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0.8277068734169006,
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0.75
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0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
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"c": 5.248594284057617,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Nb
|
hard_negative
| false
| null | 0
| 0.141687
| 0.141687
| true
|
[
"metallic"
] | null |
mp-1187986
|
[
"Sc",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
21,
21
] | 8
| 2
|
[
[
0.336762011051178,
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0.75
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0.8316190242767334,
0.168381005525589,
0.75
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0.8316190242767334,
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0.75
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0.663237988948822,
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0.25
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0.168381005525589,
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0.25
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0.168381005525589,
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0.25
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.577901840209961,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Sc
|
hard_negative
| false
| null | 0
| 0
| -0.023244
| true
|
[
"metallic"
] | null |
mp-1187987
|
[
"Tm",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
69,
69
] | 8
| 2
|
[
[
0.3337171673774719,
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0.75
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0.8331414461135864,
0.16685858368873596,
0.75
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0.8331414461135864,
0.6662828326225281,
0.75
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[
0.6662828326225281,
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0.25
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0.16685858368873596,
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0.25
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0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.477137088775635,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Tm
|
hard_negative
| false
| null | 0
| 0
| -0.011273
| true
|
[
"metallic"
] | null |
mp-1187988
|
[
"Dy",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
66,
66
] | 8
| 2
|
[
[
0.3329823911190033,
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0.75
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[
0.8335087895393372,
0.16649119555950165,
0.75
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[
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0.6670176386833191,
0.75
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[
0.6670176386833191,
0.8335087895393372,
0.25
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[
0.16649119555950165,
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0.25
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0.3329823911190033,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.498059272766113,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Dy
|
hard_negative
| false
| null | 0
| 0
| -0.0109
| true
|
[
"metallic"
] | null |
mp-1187989
|
[
"Mg",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
12,
12
] | 8
| 2
|
[
[
0.3381056785583496,
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0.75
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[
0.8309471607208252,
0.6618943214416504,
0.75
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0.75
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[
0.1690528392791748,
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0.25
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0.1690528392791748,
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[
0.6618943214416504,
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[
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0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
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"c": 5.493475437164307,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Mg
|
hard_negative
| false
| null | 0
| 0.040937
| -0.005525
| true
|
[
"metallic"
] | null |
mp-1187990
|
[
"Ho",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
67,
67
] | 8
| 2
|
[
[
0.33293938636779785,
0.16646969318389893,
0.75
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[
0.8335303068161011,
0.16646969318389893,
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0.8335303068161011,
0.6670606136322021,
0.75
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0.6670606136322021,
0.8335303068161011,
0.25
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0.16646969318389893,
0.8335303068161011,
0.25
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0.16646969318389893,
0.33293938636779785,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.113900184631348,
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"c": 5.492670059204102,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Ho
|
hard_negative
| false
| null | 0
| 0
| -0.010853
| true
|
[
"metallic"
] | null |
mp-1187992
|
[
"Er",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
68,
68
] | 8
| 2
|
[
[
0.33377599716186523,
0.16688799858093262,
0.75
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[
0.8331120014190674,
0.16688799858093262,
0.75
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[
0.8331120014190674,
0.6662240028381348,
0.75
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[
0.6662240028381348,
0.8331120014190674,
0.25
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[
0.16688799858093262,
0.8331120014190674,
0.25
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[
0.16688799858093262,
0.33377599716186523,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.10292911529541,
"b": 7.10292911529541,
"c": 5.482456684112549,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Er
|
hard_negative
| false
| null | 0
| 0
| -0.007925
| true
|
[
"metallic"
] | null |
mp-1187993
|
[
"Co",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
27,
27
] | 8
| 2
|
[
[
0.3418774902820587,
0.17093874514102936,
0.75
],
[
0.8290612697601318,
0.17093874514102936,
0.75
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[
0.8290612697601318,
0.6581225395202637,
0.75
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[
0.6581225395202637,
0.8290612697601318,
0.25
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[
0.17093874514102936,
0.8290612697601318,
0.25
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[
0.17093874514102936,
0.3418774902820587,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.232367515563965,
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"c": 4.200047016143799,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zn3Co
|
hard_negative
| false
| null | 0
| 0.067492
| 0.017661
| true
|
[
"metallic"
] | null |
mp-1187995
|
[
"Sm",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
62,
62
] | 8
| 2
|
[
[
0.3312806189060211,
0.16564030945301056,
0.75
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[
0.8343597054481506,
0.16564030945301056,
0.75
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[
0.8343597054481506,
0.6687194108963013,
0.75
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[
0.6687194108963013,
0.8343597054481506,
0.25
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[
0.16564030945301056,
0.8343597054481506,
0.25
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0.16564030945301056,
0.3312806189060211,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.169798374176025,
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"c": 5.554233074188232,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Sm
|
hard_negative
| false
| null | 0
| 0
| -0.005417
| true
|
[
"metallic"
] | null |
mp-1187996
|
[
"Zr",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
40,
40
] | 8
| 2
|
[
[
0.3378615379333496,
0.1689307689666748,
0.75
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[
0.8310692310333252,
0.1689307689666748,
0.75
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[
0.8310692310333252,
0.6621384620666504,
0.75
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[
0.6621384620666504,
0.8310692310333252,
0.25
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[
0.1689307689666748,
0.8310692310333252,
0.25
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[
0.1689307689666748,
0.3378615379333496,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.889687538146973,
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"c": 5.409839153289795,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Zr
|
hard_negative
| false
| null | 0
| 0.019923
| 0.019923
| true
|
[
"metallic"
] | null |
mp-1187997
|
[
"Yb",
"Re"
] |
[
70,
70,
70,
70,
70,
70,
75,
75
] | 8
| 2
|
[
[
0.1746632605791092,
0.3493265211582184,
0.25
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[
0.650673508644104,
0.825336754322052,
0.25
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[
0.1746632605791092,
0.825336754322052,
0.25
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0.825336754322052,
0.650673508644104,
0.75
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[
0.3493265211582184,
0.1746632605791092,
0.75
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[
0.825336754322052,
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0.75
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0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.5477800369262695,
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"c": 4.931054592132568,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Re
|
hard_negative
| false
| null | 0
| 0.094106
| 0.094106
| true
|
[
"metallic"
] | null |
mp-1187999
|
[
"Yb",
"Lu"
] |
[
70,
70,
70,
70,
70,
70,
71,
71
] | 8
| 2
|
[
[
0.1670864373445511,
0.3341728746891022,
0.25
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[
0.1670864373445511,
0.8329135775566101,
0.25
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[
0.6658270955085754,
0.8329135775566101,
0.25
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[
0.8329135775566101,
0.6658270955085754,
0.75
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[
0.8329135775566101,
0.1670864373445511,
0.75
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[
0.3341728746891022,
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0.75
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.069497108459473,
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"c": 5.461012840270996,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Lu
|
hard_negative
| false
| null | 0
| 0
| -0.01182
| true
|
[
"metallic"
] | null |
mp-1188000
|
[
"Zn",
"Au"
] |
[
30,
30,
30,
30,
30,
30,
79,
79
] | 8
| 2
|
[
[
0.3301528990268707,
0.16507644951343536,
0.75
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[
0.8349235653877258,
0.16507644951343536,
0.75
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[
0.8349235653877258,
0.6698471307754517,
0.75
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[
0.6698471307754517,
0.8349235653877258,
0.25
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[
0.16507644951343536,
0.8349235653877258,
0.25
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[
0.16507644951343536,
0.3301528990268707,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.464293956756592,
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"c": 4.6034111976623535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zn3Au
|
hard_negative
| false
| null | 0
| 0.027401
| -0.149454
| true
|
[
"metallic"
] | null |
mp-1188006
|
[
"V",
"In"
] |
[
23,
23,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.33973899483680725,
0.16986949741840363,
0.75
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[
0.8301305174827576,
0.16986949741840363,
0.75
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[
0.8301305174827576,
0.6602609753608704,
0.75
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[
0.6602609753608704,
0.8301305174827576,
0.25
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[
0.16986949741840363,
0.8301305174827576,
0.25
],
[
0.16986949741840363,
0.33973899483680725,
0.25
]
] |
{
"a": 6.175588130950928,
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"c": 5.297486782073975,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VIn3
|
hard_negative
| false
| null | 0
| 0.280557
| 0.280557
| true
|
[
"metallic"
] | null |
mp-1188018
|
[
"Al",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
13,
13
] | 8
| 2
|
[
[
0.3438946604728699,
0.17194733023643494,
0.75
],
[
0.8280526995658875,
0.17194733023643494,
0.75
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[
0.8280526995658875,
0.6561053395271301,
0.75
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[
0.6561053395271301,
0.8280526995658875,
0.25
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[
0.17194733023643494,
0.8280526995658875,
0.25
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[
0.17194733023643494,
0.3438946604728699,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.201257705688477,
"b": 6.201257705688477,
"c": 5.062813758850098,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zr3Al
|
hard_negative
| false
| null | 0
| 0.010312
| -0.308513
| true
|
[
"metallic"
] | null |
mp-1188023
|
[
"C",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
6,
6
] | 8
| 2
|
[
[
0.350847989320755,
0.1754239946603775,
0.75
],
[
0.8245760202407837,
0.1754239946603775,
0.75
],
[
0.8245760202407837,
0.6491519808769226,
0.75
],
[
0.6491519808769226,
0.8245760202407837,
0.25
],
[
0.1754239946603775,
0.8245760202407837,
0.25
],
[
0.1754239946603775,
0.350847989320755,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.899257659912109,
"b": 5.899257659912109,
"c": 4.639697074890137,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zr3C
|
hard_negative
| false
| null | 0
| 1.151086
| 0.605955
| true
|
[
"metallic"
] | null |
mp-1188032
|
[
"Cl",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
17,
17
] | 8
| 2
|
[
[
0.3243890106678009,
0.16219450533390045,
0.75
],
[
0.8378055095672607,
0.16219450533390045,
0.75
],
[
0.8378055095672607,
0.6756110191345215,
0.75
],
[
0.6756110191345215,
0.8378055095672607,
0.25
],
[
0.16219450533390045,
0.8378055095672607,
0.25
],
[
0.16219450533390045,
0.3243890106678009,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.1072998046875,
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"c": 5.389188766479492,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zr3Cl
|
hard_negative
| false
| null | 0
| 0.849603
| 0.111122
| true
|
[
"halide",
"metallic"
] | null |
mp-1188033
|
[
"Zr",
"Ru"
] |
[
40,
40,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.32743600010871887,
0.16371800005435944,
0.75
],
[
0.8362820148468018,
0.16371800005435944,
0.75
],
[
0.8362820148468018,
0.6725640296936035,
0.75
],
[
0.6725640296936035,
0.8362820148468018,
0.25
],
[
0.16371800005435944,
0.8362820148468018,
0.25
],
[
0.16371800005435944,
0.32743600010871887,
0.25
]
] |
{
"a": 5.712100028991699,
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"c": 4.447446823120117,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrRu3
|
hard_negative
| false
| null | 0
| 0.194549
| -0.174886
| true
|
[
"metallic"
] | null |
mp-1188034
|
[
"Co",
"Zr"
] |
[
40,
40,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3028410077095032,
0.1514205038547516,
0.75
],
[
0.8485795259475708,
0.1514205038547516,
0.75
],
[
0.8485795259475708,
0.6971589922904968,
0.75
],
[
0.6971589922904968,
0.8485795259475708,
0.25
],
[
0.1514205038547516,
0.8485795259475708,
0.25
],
[
0.1514205038547516,
0.3028410077095032,
0.25
]
] |
{
"a": 5.3655619621276855,
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"c": 4.215758800506592,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrCo3
|
hard_negative
| false
| null | 0
| 0.125023
| -0.095515
| true
|
[
"metallic"
] | null |
mp-1188035
|
[
"Si",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
14,
14
] | 8
| 2
|
[
[
0.34546899795532227,
0.17273449897766113,
0.75
],
[
0.8272655010223389,
0.17273449897766113,
0.75
],
[
0.8272655010223389,
0.6545310020446777,
0.75
],
[
0.6545310020446777,
0.8272655010223389,
0.25
],
[
0.17273449897766113,
0.8272655010223389,
0.25
],
[
0.17273449897766113,
0.34546899795532227,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.11738395690918,
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"c": 4.971086025238037,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zr3Si
|
hard_negative
| false
| null | 0
| 0.2331
| -0.391733
| true
|
[
"metallic"
] | null |
mp-1188037
|
[
"Br",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
35,
35
] | 8
| 2
|
[
[
0.3241550028324127,
0.16207750141620636,
0.75
],
[
0.8379225134849548,
0.16207750141620636,
0.75
],
[
0.8379225134849548,
0.6758450269699097,
0.75
],
[
0.6758450269699097,
0.8379225134849548,
0.25
],
[
0.16207750141620636,
0.8379225134849548,
0.25
],
[
0.16207750141620636,
0.3241550028324127,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.180609226226807,
"b": 6.180609226226807,
"c": 5.404109954833984,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zr3Br
|
hard_negative
| false
| null | 0
| 0.712445
| 0.076962
| true
|
[
"halide",
"metallic"
] | null |
mp-1188039
|
[
"Ge",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
32,
32
] | 8
| 2
|
[
[
0.34135401248931885,
0.17067700624465942,
0.75
],
[
0.8293229937553406,
0.17067700624465942,
0.75
],
[
0.8293229937553406,
0.6586459875106812,
0.75
],
[
0.6586459875106812,
0.8293229937553406,
0.25
],
[
0.17067700624465942,
0.8293229937553406,
0.25
],
[
0.17067700624465942,
0.34135401248931885,
0.25
],
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{
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}
| 194
|
Zr3Ge
|
hard_negative
| false
| null | 0
| 0.185087
| -0.420471
| true
|
[
"metallic"
] | null |
mp-1188040
|
[
"Cu",
"Zr"
] |
[
40,
40,
29,
29,
29,
29,
29,
29
] | 8
| 2
|
[
[
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0.8487324714660645,
0.25
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0.15126749873161316,
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{
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}
| 194
|
ZrCu3
|
hard_negative
| false
| null | 0
| 0.087741
| -0.077772
| true
|
[
"metallic"
] | null |
mp-1188042
|
[
"Zr",
"Hg"
] |
[
40,
40,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
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0.8312095403671265,
0.25
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[
0.16879047453403473,
0.33758094906806946,
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{
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}
| 194
|
ZrHg3
|
hard_negative
| false
| null | 0
| 0.045693
| -0.037674
| true
|
[
"metallic"
] | null |
mp-1188043
|
[
"Zr",
"Pt"
] |
[
40,
40,
40,
40,
40,
40,
78,
78
] | 8
| 2
|
[
[
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0.8269510269165039,
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{
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}
| 194
|
Zr3Pt
|
hard_negative
| false
| null | 0
| 0.13491
| -0.48086
| true
|
[
"metallic"
] | null |
mp-1188045
|
[
"Mn",
"Zr"
] |
[
40,
40,
25,
25,
25,
25,
25,
25
] | 8
| 2
|
[
[
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0.8512179851531982,
0.25
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[
0.14878199994564056,
0.29756399989128113,
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{
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}
| 194
|
ZrMn3
|
hard_negative
| false
| null | 0
| 0.286536
| 0.145975
| true
|
[
"metallic"
] | null |
mp-1188047
|
[
"Y",
"Pu"
] |
[
39,
39,
39,
39,
39,
39,
94,
94
] | 8
| 2
|
[
[
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0.75
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0.25
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{
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}
| 194
|
Y3Pu
|
hard_negative
| false
| null | 0
| 0.128228
| 0.128228
| true
|
[
"metallic"
] | null |
mp-1188049
|
[
"Zr",
"Sb"
] |
[
40,
40,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
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0.8225809931755066,
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[
0.1774190068244934,
0.3548380136489868,
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{
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}
| 194
|
ZrSb3
|
hard_negative
| false
| null | 0
| 0.312303
| -0.161342
| true
|
[
"metallic"
] | null |
mp-1188050
|
[
"Zn",
"Ge"
] |
[
30,
30,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
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0.16842049360275269,
0.33684098720550537,
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{
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}
| 194
|
ZnGe3
|
hard_negative
| false
| null | 0
| 0.298075
| 0.298075
| true
|
[
"metallic"
] | null |
mp-1188051
|
[
"Zr",
"Bi"
] |
[
40,
40,
40,
40,
40,
40,
83,
83
] | 8
| 2
|
[
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0.836328387260437,
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{
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}
| 194
|
Zr3Bi
|
hard_negative
| false
| null | 0
| 0.094278
| -0.150766
| true
|
[
"metallic"
] | null |
mp-1188053
|
[
"Zr",
"Ta"
] |
[
40,
40,
40,
40,
40,
40,
73,
73
] | 8
| 2
|
[
[
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{
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}
| 194
|
Zr3Ta
|
hard_negative
| false
| null | 0
| 0.153261
| 0.153261
| true
|
[
"metallic"
] | null |
mp-1188055
|
[
"Se",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
34,
34
] | 8
| 2
|
[
[
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0.75
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0.1654765009880066,
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0.25
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[
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]
] |
{
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"c": 5.219860076904297,
"alpha": 90,
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}
| 194
|
Zr3Se
|
hard_negative
| false
| null | 0
| 0.430929
| -0.365944
| true
|
[
"metallic"
] | null |
mp-1188056
|
[
"Zr",
"Sb"
] |
[
40,
40,
40,
40,
40,
40,
51,
51
] | 8
| 2
|
[
[
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0.75
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0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.207530975341797,
"alpha": 90,
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"gamma": 120
}
| 194
|
Zr3Sb
|
hard_negative
| false
| null | 0
| 0.106132
| -0.472625
| true
|
[
"metallic"
] | null |
mp-1188058
|
[
"V",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
23,
23
] | 8
| 2
|
[
[
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0.1728765070438385,
0.75
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0.8271235227584839,
0.1728765070438385,
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0.25
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[
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]
] |
{
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"alpha": 90,
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"gamma": 120
}
| 194
|
Zr3V
|
hard_negative
| false
| null | 0
| 0.178907
| 0.178907
| true
|
[
"metallic"
] | null |
mp-1188061
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
50,
50
] | 8
| 2
|
[
[
0.33583971858024597,
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0.75
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0.8320801258087158,
0.16791985929012299,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.180456638336182,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zr3Sn
|
hard_negative
| false
| null | 0
| 0.03613
| -0.390805
| true
|
[
"metallic"
] | null |
mp-1188062
|
[
"Sc",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
21,
21
] | 8
| 2
|
[
[
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0.8327453136444092,
0.25
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0.8327453136444092,
0.6654906868934631,
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0.6666666865348816,
0.75
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[
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0.25
]
] |
{
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"c": 5.127671241760254,
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"gamma": 120
}
| 194
|
Zr3Sc
|
hard_negative
| false
| null | 0
| 0
| -0.015424
| true
|
[
"metallic"
] | null |
mp-1188064
|
[
"Ag",
"Yb"
] |
[
70,
70,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
0.6666666865348816,
0.75
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0.31858646869659424,
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0.75
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[
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0.15929323434829712,
0.75
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0.6814135313034058,
0.75
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0.25
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0.8407067656517029,
0.25
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[
0.15929323434829712,
0.31858646869659424,
0.25
]
] |
{
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"c": 4.825951099395752,
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"beta": 90,
"gamma": 120
}
| 194
|
YbAg3
|
hard_negative
| false
| null | 0
| 0.045363
| -0.223951
| true
|
[
"metallic"
] | null |
mp-1188067
|
[
"Gd",
"Yb"
] |
[
70,
70,
64,
64,
64,
64,
64,
64
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
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0.8321558237075806,
0.25
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[
0.16784417629241943,
0.33568835258483887,
0.25
]
] |
{
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"beta": 90,
"gamma": 120
}
| 194
|
YbGd3
|
hard_negative
| false
| null | 0
| 0
| -0.01693
| true
|
[
"metallic"
] | null |
mp-1188073
|
[
"Ni",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
28,
28
] | 8
| 2
|
[
[
0.6513059735298157,
0.8256530165672302,
0.25
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0.8256530165672302,
0.6513059735298157,
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0.8256530165672302,
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0.17434699833393097,
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0.6666666865348816,
0.75
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[
0.6666666865348816,
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0.25
]
] |
{
"a": 6.064418315887451,
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"c": 4.896295070648193,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zr3Ni
|
hard_negative
| false
| null | 0
| 0.267892
| 0.025594
| true
|
[
"metallic"
] | null |
mp-1188129
|
[
"Zr",
"Pt"
] |
[
40,
40,
40,
40,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0,
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0.5
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0,
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0
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0.3333333432674408,
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0
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0.8298588991165161,
0.75
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[
0.17014111578464508,
0.8298588991165161,
0.75
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] |
{
"a": 5.693230152130127,
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"c": 9.299959182739258,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrPt3
|
hard_negative
| false
| null | 0
| 0
| -1.138994
| true
|
[
"metallic"
] | null |
mp-1188147
|
[
"B",
"Os"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | 20
| 2
|
[
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0
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0,
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0
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0.6653640270233154,
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[
0,
0,
0.75
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[
0,
0,
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] |
{
"a": 5.342397689819336,
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"c": 6.451084136962891,
"alpha": 90,
"beta": 90,
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}
| 194
|
B4Os
|
hard_negative
| false
| null | 0
| 0.782713
| 0.641948
| true
|
[
"metallic"
] | null |
mp-1188285
|
[
"Ga",
"Ho"
] |
[
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0,
0,
0.5
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0,
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0
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[
0.3333333432674408,
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0.5,
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0.5,
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[
0,
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[
0.5,
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0
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[
0.5,
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0
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[
0,
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0
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0.18639996647834778,
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0.6272000670433044,
0.8136000037193298,
0.75
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[
0.18639996647834778,
0.8136000037193298,
0.75
]
] |
{
"a": 6.075591087341309,
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"alpha": 90,
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}
| 194
|
HoGa3
|
hard_negative
| false
| null | 0
| 0.012026
| -0.547403
| true
|
[
"metallic"
] | null |
mp-11883
|
[
"Mg",
"Ir"
] |
[
12,
12,
12,
12,
77,
77,
77,
77,
77,
77,
77,
77
] | 12
| 2
|
[
[
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[
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0.17205294966697693,
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0.6558941006660461,
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0.17205294966697693,
0.25
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[
0.17205294966697693,
0.34410589933395386,
0.75
]
] |
{
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}
| 194
|
MgIr2
|
hard_negative
| false
| null | 0
| 0
| -0.29315
| true
|
[
"metallic"
] | null |
mp-1188814
|
[
"Al",
"Ru"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
44,
44,
44,
44
] | 16
| 2
|
[
[
0.5,
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0
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0,
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0
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[
0.5,
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[
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]
] |
{
"a": 5.459077835083008,
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"alpha": 90,
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}
| 194
|
Al3Ru
|
hard_negative
| false
| null | 0
| 0.177011
| -0.433946
| true
|
[
"metallic"
] | null |
mp-1188998
|
[
"Pd",
"Np"
] |
[
93,
93,
93,
93,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0,
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0,
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[
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0.6525556445121765,
0.8262777924537659,
0.75
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[
0.17372217774391174,
0.8262777924537659,
0.75
]
] |
{
"a": 5.854076862335205,
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"gamma": 120
}
| 194
|
NpPd3
|
hard_negative
| false
| null | 0
| 0
| -0.743604
| true
|
[
"metallic"
] | null |
mp-1189228
|
[
"Zn",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 20
| 2
|
[
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0,
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[
0,
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[
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[
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0.8513044714927673,
0.7026090025901794,
0.75
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[
0.29739099740982056,
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0.75
]
] |
{
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"c": 19.469417572021484,
"alpha": 90,
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"gamma": 120
}
| 194
|
Y2Zn3
|
hard_negative
| false
| null | 0
| 0.530211
| 0.137566
| true
|
[
"metallic"
] | null |
mp-1189303
|
[
"B",
"Ta"
] |
[
73,
73,
73,
73,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
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[
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[
0.6666666865348816,
0.3333333432674408,
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 194
|
TaB4
|
hard_negative
| false
| null | 0
| 0.459901
| 0.062342
| true
|
[
"metallic"
] | null |
mp-1189793
|
[
"Ti",
"Pt"
] |
[
22,
22,
22,
22,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0,
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[
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[
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[
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0.3335005044937134,
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0.1667502522468567,
0.25
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[
0.8332497477531433,
0.6664994955062866,
0.25
]
] |
{
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"c": 9.047897338867188,
"alpha": 90,
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"gamma": 120
}
| 194
|
TiPt3
|
hard_negative
| false
| null | 0
| 0.002388
| -0.925168
| true
|
[
"metallic"
] | null |
mp-1190213
|
[
"B",
"Re"
] |
[
75,
75,
75,
75,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
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0.6666666865348816,
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[
0,
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[
0,
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[
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[
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[
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[
0.6666666865348816,
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]
] |
{
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"c": 6.18578577041626,
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"gamma": 120
}
| 194
|
ReB4
|
hard_negative
| false
| null | 0
| 0.814596
| 0.545397
| true
|
[
"metallic"
] | null |
mp-1190275
|
[
"C",
"Ir"
] |
[
77,
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20
| 2
|
[
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0.6666666865348816,
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0.75
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[
0.3333333432674408,
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0,
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[
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0
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0.6678919792175293,
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0,
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0.3321079909801483,
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0.3321079909801483,
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0,
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0.6666666865348816,
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0.3333333432674408,
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[
0.6666666865348816,
0.3333333432674408,
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]
] |
{
"a": 4.2379937171936035,
"b": 4.2379937171936035,
"c": 13.819339752197266,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
IrC4
|
hard_negative
| false
| null | 0
| 0.923265
| 0.923265
| true
|
[
"metallic"
] | null |
mp-1190681
|
[
"Fe",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0,
0,
0.40533551573753357
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[
0,
0,
0.5946645140647888
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[
0,
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0,
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0.3333333432674408,
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[
0,
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0.5,
0
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0.5,
0,
0
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[
0,
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0
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[
0.1665705442428589,
0.8334294557571411,
0.25
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0.1665705442428589,
0.3331410884857178,
0.25
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0.8334294557571411,
0.1665705442428589,
0.75
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0.8334294557571411,
0.6668589115142822,
0.75
],
[
0.3331410884857178,
0.1665705442428589,
0.75
]
] |
{
"a": 5.023075103759766,
"b": 5.023075103759766,
"c": 16.426382064819336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrFe2
|
hard_negative
| false
| null | 0
| 0.002468
| -0.278216
| true
|
[
"metallic"
] | null |
mp-1190697
|
[
"Sc",
"Fe"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0,
0,
0.40654847025871277
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0,
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0.5934515595436096
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[
0,
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0,
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[
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[
0,
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[
0.5,
0.5,
0
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[
0.5,
0,
0
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[
0,
0.5,
0
],
[
0.16565604507923126,
0.8343439698219299,
0.25
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0.16565604507923126,
0.3313120901584625,
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0.6686879396438599,
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0.25
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0.8343439698219299,
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0.8343439698219299,
0.6686879396438599,
0.75
],
[
0.3313120901584625,
0.16565604507923126,
0.75
]
] |
{
"a": 4.937122821807861,
"b": 4.937122821807861,
"c": 16.088478088378906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScFe2
|
hard_negative
| false
| null | 0
| 0.00844
| -0.265503
| true
|
[
"metallic"
] | null |
mp-1190774
|
[
"Ga",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 22
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
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[
0.5,
0.5,
0
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[
0.5,
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[
0,
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[
0.5,
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0.8468350172042847,
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0.75
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0.15316499769687653,
0.30632999539375305,
0.25
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0.6936699748039246,
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0,
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0
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[
0,
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0.6666666865348816,
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0.3333333432674408,
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0.25
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[
0.20558400452136993,
0.41116800904273987,
0.75
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[
0.5888320207595825,
0.7944160103797913,
0.75
],
[
0.20558400452136993,
0.7944160103797913,
0.75
],
[
0.7944160103797913,
0.5888320207595825,
0.25
],
[
0.41116800904273987,
0.20558400452136993,
0.25
],
[
0.7944160103797913,
0.20558400452136993,
0.25
]
] |
{
"a": 8.940442085266113,
"b": 8.940442085266113,
"c": 5.4712910652160645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ta6Ga5
|
hard_negative
| false
| null | 0
| 0.055313
| -0.276392
| true
|
[
"metallic"
] | null |
mp-1190852
|
[
"Si",
"La"
] |
[
57,
57,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
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[
0.3333333432674408,
0.6666666865348816,
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[
0,
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0,
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[
0.522773027420044,
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0.522773027420044,
0.045545998960733414,
0.25
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0.9544540047645569,
0.47722700238227844,
0.25
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0.47722700238227844,
0.522773027420044,
0.75
],
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0.47722700238227844,
0.9544540047645569,
0.75
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0.045545998960733414,
0.522773027420044,
0.75
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0.8168110251426697,
0.6336219906806946,
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0.3663780093193054,
0.1831890046596527,
0.25
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0.8168110251426697,
0.1831890046596527,
0.25
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0.1831890046596527,
0.3663780093193054,
0.75
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0.6336219906806946,
0.8168110251426697,
0.75
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[
0.1831890046596527,
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0.75
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[
0.8554329872131348,
0.7108659744262695,
0.75
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[
0.2891339957714081,
0.14456699788570404,
0.75
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[
0.8554329872131348,
0.14456699788570404,
0.75
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[
0.14456699788570404,
0.2891339957714081,
0.25
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[
0.7108659744262695,
0.8554329872131348,
0.25
],
[
0.14456699788570404,
0.8554329872131348,
0.25
]
] |
{
"a": 9.499658584594727,
"b": 9.499658584594727,
"c": 4.835430145263672,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaSi10
|
hard_negative
| false
| null | 0
| 0.254306
| 0.06115
| true
|
[
"metallic"
] | null |
mp-1190880
|
[
"Mn",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
[
0,
0,
0.4063679873943329
],
[
0,
0,
0.5936319828033447
],
[
0,
0,
0.9063680171966553
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[
0,
0,
0.09363199770450592
],
[
0.3333333432674408,
0.6666666865348816,
0.6558459997177124
],
[
0.6666666865348816,
0.3333333432674408,
0.3441540002822876
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[
0.6666666865348816,
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[
0.3333333432674408,
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0.8441540002822876
],
[
0.3333333432674408,
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0.3754020035266876
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
0.5,
0.5,
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[
0.5,
0,
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[
0,
0.5,
0.5
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[
0.5,
0.5,
0
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[
0.5,
0,
0
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[
0,
0.5,
0
],
[
0.16346949338912964,
0.8365305066108704,
0.25
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[
0.16346949338912964,
0.3269389867782593,
0.25
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[
0.6730610132217407,
0.8365305066108704,
0.25
],
[
0.8365305066108704,
0.16346949338912964,
0.75
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[
0.8365305066108704,
0.6730610132217407,
0.75
],
[
0.3269389867782593,
0.16346949338912964,
0.75
]
] |
{
"a": 4.9473652839660645,
"b": 4.9473652839660645,
"c": 16.138797760009766,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfMn2
|
hard_negative
| false
| null | 0
| 0.01477
| -0.115232
| true
|
[
"metallic"
] | null |
mp-1191009
|
[
"Co",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0,
0.9061030149459839
],
[
0,
0,
0.09389699995517731
],
[
0,
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[
0,
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[
0.6666666865348816,
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[
0.3333333432674408,
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[
0.3333333432674408,
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[
0.6666666865348816,
0.3333333432674408,
0.3437821567058563
],
[
0.6666666865348816,
0.3333333432674408,
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[
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[
0.3333333432674408,
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[
0.6666666865348816,
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[
0.5,
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[
0,
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0
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[
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[
0.5,
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0.5
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[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
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[
0.8348561525344849,
0.6697123646736145,
0.75
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[
0.3302876651287079,
0.16514383256435394,
0.75
],
[
0.8348561525344849,
0.16514383256435394,
0.75
],
[
0.16514383256435394,
0.3302876651287079,
0.25
],
[
0.6697123646736145,
0.8348561525344849,
0.25
],
[
0.16514383256435394,
0.8348561525344849,
0.25
]
] |
{
"a": 4.801666259765625,
"b": 4.801666259765625,
"c": 15.802816390991211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbCo2
|
hard_negative
| false
| null | 0
| 0.015002
| -0.131494
| true
|
[
"metallic"
] | null |
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