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-30481
|
[
"Ca",
"Pt"
] |
[
20,
78,
78,
78,
78,
78
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.35565710067749,
"b": 5.35565710067749,
"c": 4.394427299499512,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaPt5
|
hard_negative
| false
| null | 0
| 0
| -0.600581
| true
|
[
"metallic"
] | null |
mp-30495
|
[
"Cd",
"Sm"
] |
[
62,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.997358322143555,
"b": 4.997358322143555,
"c": 3.47145938873291,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmCd2
|
hard_negative
| false
| null | 0
| 0
| -0.308375
| true
|
[
"metallic"
] | null |
mp-30497
|
[
"Cd",
"Tb"
] |
[
65,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.927943229675293,
"b": 4.927943229675293,
"c": 3.4744863510131836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TbCd2
|
hard_negative
| false
| null | 0
| 0
| -0.291714
| true
|
[
"metallic"
] | null |
mp-30506
|
[
"Ce",
"Hg"
] |
[
58,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 5.060661315917969,
"b": 5.060661315917969,
"c": 3.39687442779541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeHg2
|
hard_negative
| false
| null | 0
| 0
| -0.499326
| true
|
[
"metallic"
] | null |
mp-30507
|
[
"Ce",
"Ir"
] |
[
58,
77,
77,
77,
77,
77
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.274166584014893,
"b": 5.274166584014893,
"c": 4.340919494628906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeIr5
|
hard_negative
| false
| null | 0
| 0.056291
| -0.365941
| true
|
[
"metallic"
] | null |
mp-30585
|
[
"Cu",
"Ho"
] |
[
67,
29,
29,
29,
29,
29
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.965170860290527,
"b": 4.965170860290527,
"c": 4.038974285125732,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoCu5
|
hard_negative
| false
| null | 0
| 0
| -0.20424
| true
|
[
"metallic"
] | null |
mp-30620
|
[
"Rh",
"Dy"
] |
[
66,
45,
45,
45,
45,
45
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.17276668548584,
"b": 5.17276668548584,
"c": 4.306349277496338,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyRh5
|
hard_negative
| false
| null | 0
| 0.076007
| -0.294621
| true
|
[
"metallic"
] | null |
mp-30627
|
[
"Zn",
"Dy"
] |
[
66,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.228748321533203,
"b": 5.228748321533203,
"c": 4.176003932952881,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyZn5
|
hard_negative
| false
| null | 0
| 0
| -0.332018
| true
|
[
"metallic"
] | null |
mp-30725
|
[
"Y",
"Hg"
] |
[
39,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.881587505340576,
"b": 4.881587505340576,
"c": 3.4919111728668213,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YHg2
|
hard_negative
| false
| null | 0
| 0
| -0.474425
| true
|
[
"metallic"
] | null |
mp-30753
|
[
"Pd",
"La"
] |
[
57,
46,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.341155529022217,
"b": 5.341155529022217,
"c": 4.487703323364258,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaPd5
|
hard_negative
| false
| null | 0
| 0
| -0.597125
| true
|
[
"metallic"
] | null |
mp-30801
|
[
"Zn",
"Nd"
] |
[
60,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.338484287261963,
"b": 5.338484287261963,
"c": 4.201721668243408,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdZn5
|
hard_negative
| false
| null | 0
| 0.00275
| -0.305461
| true
|
[
"metallic"
] | null |
mp-30808
|
[
"Ni",
"Tb"
] |
[
65,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.837043285369873,
"b": 4.837043285369873,
"c": 3.9105911254882812,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TbNi5
|
hard_negative
| false
| null | 0
| 0
| -0.324196
| true
|
[
"metallic"
] | null |
mp-30885
|
[
"Zn",
"Y"
] |
[
39,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.245611190795898,
"b": 5.245611190795898,
"c": 4.172584533691406,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YZn5
|
hard_negative
| false
| null | 0
| 0
| -0.332843
| true
|
[
"metallic"
] | null |
mp-309
|
[
"Ag",
"Th"
] |
[
90,
47,
47
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.883816242218018,
"b": 4.883816242218018,
"c": 3.3284151554107666,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThAg2
|
hard_negative
| false
| null | 0
| 0
| -0.16586
| true
|
[
"metallic"
] | null |
mp-312
|
[
"Ir",
"Th"
] |
[
90,
77,
77,
77,
77,
77
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.304912567138672,
"b": 5.304912567138672,
"c": 4.356801509857178,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThIr5
|
hard_negative
| false
| null | 0
| 0
| -0.477051
| true
|
[
"metallic"
] | null |
mp-3216283
|
[
"In",
"Yb"
] |
[
70,
49,
49
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 4.984741687774658,
"b": 4.984741687774658,
"c": 3.3896076679229736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YbIn2
|
hard_negative
| false
| null | 0
| 0.027243
| -0.458275
| true
|
[
"metallic"
] | null |
mp-374
|
[
"B",
"Cr"
] |
[
24,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.9592881202697754,
"b": 2.9592881202697754,
"c": 3.0318710803985596,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CrB2
|
hard_negative
| false
| null | 0
| 0.067125
| -0.26286
| true
|
[
"metallic"
] | null |
mp-394
|
[
"Zn",
"Ce"
] |
[
58,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] |
{
"a": 5.331995964050293,
"b": 5.331995964050293,
"c": 4.2273454666137695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeZn5
|
hard_negative
| false
| null | 0
| 0.009776
| -0.260032
| true
|
[
"metallic"
] | null |
mp-425
|
[
"B",
"Gd"
] |
[
64,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.302030086517334,
"b": 3.302030086517334,
"c": 3.946017026901245,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GdB2
|
hard_negative
| false
| null | 0
| 0.06833
| -0.50446
| true
|
[
"metallic"
] | null |
mp-442
|
[
"Rh",
"Pb"
] |
[
45,
45,
45,
82,
82,
82
] | 6
| 2
|
[
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.714895725250244,
"b": 5.714895725250244,
"c": 4.4647979736328125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
RhPb
|
hard_negative
| false
| null | 0
| 0
| -0.136692
| true
|
[
"metallic"
] | null |
mp-450
|
[
"B",
"Nb"
] |
[
41,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.1110939979553223,
"b": 3.1110939979553223,
"c": 3.3452062606811523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NbB2
|
hard_negative
| false
| null | 0
| 0
| -0.705243
| true
|
[
"metallic"
] | null |
mp-477
|
[
"Ga",
"Sm"
] |
[
62,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.209969997406006,
"b": 4.209969997406006,
"c": 4.250941753387451,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmGa2
|
hard_negative
| false
| null | 0
| 0
| -0.806225
| true
|
[
"metallic"
] | null |
mp-510098
|
[
"Eu",
"Au"
] |
[
63,
79,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.591561794281006,
"b": 5.591561794281006,
"c": 4.670116424560547,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
EuAu5
|
hard_negative
| false
| null | 0
| 0
| -0.429997
| true
|
[
"metallic"
] | null |
mp-542568
|
[
"Ag",
"Eu"
] |
[
63,
47,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.633948802947998,
"b": 5.633948802947998,
"c": 4.639216899871826,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
EuAg5
|
hard_negative
| false
| null | 0
| 0
| -0.173008
| true
|
[
"metallic"
] | null |
mp-542777
|
[
"Ce",
"Pt"
] |
[
58,
78,
78,
78,
78,
78
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.368539333343506,
"b": 5.368539333343506,
"c": 4.417078018188477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CePt5
|
hard_negative
| false
| null | 0
| 0
| -0.790917
| true
|
[
"metallic"
] | null |
mp-545665
|
[
"O",
"W"
] |
[
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.21422776579856873,
0.42845553159713745,
0
],
[
0.5715444684028625,
0.7857722640037537,
0
],
[
0.7857722640037537,
0.5715444684028625,
0
],
[
0.7857722640037537,
0.21422776579856873,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.21422776579856873,
0.7857722640037537,
0
],
[
0.42845553159713745,
0.21422776579856873,
0
]
] |
{
"a": 7.40293550491333,
"b": 7.40293550491333,
"c": 3.8063900470733643,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
WO3
|
general_inorganic
| false
| null | 1.1401
| 0.01092
| -2.17994
| false
|
[
"oxide"
] | null |
mp-567406
|
[
"Zn",
"Sm"
] |
[
62,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 5.290253639221191,
"b": 5.290253639221191,
"c": 4.196628570556641,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmZn5
|
hard_negative
| false
| null | 0
| 0.006163
| -0.30227
| true
|
[
"metallic"
] | null |
mp-567891
|
[
"Ag",
"Nd"
] |
[
60,
47,
47
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.795212268829346,
"b": 4.795212268829346,
"c": 3.5092227458953857,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdAg2
|
hard_negative
| false
| null | 0
| 0.014996
| -0.275642
| true
|
[
"metallic"
] | null |
mp-568006
|
[
"Fe",
"Dy"
] |
[
66,
26,
26,
26,
26,
26
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 5.1250786781311035,
"b": 5.1250786781311035,
"c": 3.9222023487091064,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyFe5
|
hard_negative
| false
| null | 0
| 0.000395
| -0.043887
| true
|
[
"metallic"
] | null |
mp-568258
|
[
"Fe",
"Ge"
] |
[
26,
26,
32
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.163634300231934,
"b": 4.163634300231934,
"c": 2.6264660358428955,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Fe2Ge
|
hard_negative
| false
| null | 0
| 0.36791
| 0.222737
| true
|
[
"metallic"
] | null |
mp-568503
|
[
"C",
"Fe"
] |
[
26,
26,
6
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0
]
] |
{
"a": 3.699186086654663,
"b": 3.699186086654663,
"c": 2.6418039798736572,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Fe2C
|
hard_negative
| false
| null | 0
| 1.143011
| 1.143011
| true
|
[
"metallic"
] | null |
mp-568654
|
[
"Ag",
"Pr"
] |
[
59,
47,
47
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.797470569610596,
"b": 4.797470569610596,
"c": 3.592705011367798,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PrAg2
|
hard_negative
| false
| null | 0
| 0.015834
| -0.249887
| true
|
[
"metallic"
] | null |
mp-569
|
[
"Co",
"Nd"
] |
[
60,
27,
27,
27,
27,
27
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.017392158508301,
"b": 5.017392158508301,
"c": 3.94166898727417,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdCo5
|
hard_negative
| false
| null | 0
| 0.019586
| 0.00036
| true
|
[
"metallic"
] | null |
mp-569264
|
[
"Nd",
"Ir"
] |
[
60,
77,
77,
77,
77,
77
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.359867572784424,
"b": 5.359867572784424,
"c": 4.328851222991943,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdIr5
|
hard_negative
| false
| null | 0
| 0.078146
| -0.323682
| true
|
[
"metallic"
] | null |
mp-569376
|
[
"B",
"Fe"
] |
[
26,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.019197940826416,
"b": 3.019197940826416,
"c": 2.763627052307129,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
FeB2
|
hard_negative
| false
| null | 0
| 0.244588
| -0.051459
| true
|
[
"metallic"
] | null |
mp-569927
|
[
"Zn",
"Er"
] |
[
68,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 5.202505588531494,
"b": 5.202505588531494,
"c": 4.172574996948242,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErZn5
|
hard_negative
| false
| null | 0
| 0.002419
| -0.314687
| true
|
[
"metallic"
] | null |
mp-570673
|
[
"Sc",
"Ni"
] |
[
21,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.699056148529053,
"b": 4.699056148529053,
"c": 3.9156360626220703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ScNi5
|
hard_negative
| false
| null | 0
| 0.008523
| -0.283421
| true
|
[
"metallic"
] | null |
mp-570749
|
[
"Yb",
"Hg"
] |
[
70,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.858484745025635,
"b": 4.858484745025635,
"c": 3.3788607120513916,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YbHg2
|
hard_negative
| false
| null | 0
| 0.021912
| -0.405631
| true
|
[
"metallic"
] | null |
mp-570832
|
[
"Sr",
"Pt"
] |
[
38,
78,
78,
78,
78,
78
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 5.4532036781311035,
"b": 5.4532036781311035,
"c": 4.3613152503967285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrPt5
|
hard_negative
| false
| null | 0
| 0
| -0.607209
| true
|
[
"metallic"
] | null |
mp-571172
|
[
"In",
"Bi"
] |
[
49,
49,
83
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.612301349639893,
"b": 5.612301349639893,
"c": 3.3084049224853516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
In2Bi
|
hard_negative
| false
| null | 0
| 0.090392
| 0.042667
| true
|
[
"metallic"
] | null |
mp-571283
|
[
"Rh",
"Gd"
] |
[
64,
45,
45,
45,
45,
45
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 5.264903545379639,
"b": 5.264903545379639,
"c": 4.333086967468262,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GdRh5
|
hard_negative
| false
| null | 0
| 0.072527
| -0.303516
| true
|
[
"metallic"
] | null |
mp-571292
|
[
"Zn",
"I"
] |
[
30,
53,
53
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 5.5807294845581055,
"b": 5.5807294845581055,
"c": 4.187821865081787,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ZnI2
|
hard_negative
| false
| null | 0
| 1.090077
| 0.2179
| true
|
[
"halide",
"metallic"
] | null |
mp-571353
|
[
"Sn",
"Ba"
] |
[
56,
50,
50,
50,
50,
50
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.7959949374198914
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.20400503277778625
],
[
0.3333333432674408,
0.6666666865348816,
0.20400503277778625
],
[
0.3333333432674408,
0.6666666865348816,
0.7959949374198914
]
] |
{
"a": 5.387346267700195,
"b": 5.387346267700195,
"c": 7.3130574226379395,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaSn5
|
hard_negative
| false
| null | 0
| 0.026218
| -0.26923
| true
|
[
"metallic"
] | null |
mp-579718
|
[
"Cu",
"Th"
] |
[
90,
90,
29
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.325687408447266,
"b": 5.325687408447266,
"c": 3.0817575454711914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Th2Cu
|
hard_negative
| false
| null | 0
| 0.590716
| 0.490035
| true
|
[
"metallic"
] | null |
mp-580
|
[
"B",
"Pu"
] |
[
94,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.157370090484619,
"b": 3.157370090484619,
"c": 3.9910290241241455,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PuB2
|
hard_negative
| false
| null | 0
| 0.019714
| -0.478055
| true
|
[
"metallic"
] | null |
mp-582464
|
[
"Nd",
"Gd"
] |
[
60,
64,
64
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.260096073150635,
"b": 4.260096073150635,
"c": 4.267531871795654,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdGd2
|
hard_negative
| false
| null | 0
| 1.654705
| 1.654705
| true
|
[
"metallic"
] | null |
mp-585
|
[
"B",
"Mn"
] |
[
25,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.9895596504211426,
"b": 2.9895596504211426,
"c": 3.0982418060302734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
MnB2
|
hard_negative
| false
| null | 0
| 0.0692
| -0.307147
| true
|
[
"metallic"
] | null |
mp-636253
|
[
"Cu",
"Gd"
] |
[
64,
29,
29,
29,
29,
29
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 5.015705585479736,
"b": 5.015705585479736,
"c": 4.04620885848999,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GdCu5
|
hard_negative
| false
| null | 0
| 0
| -0.165827
| true
|
[
"metallic"
] | null |
mp-638
|
[
"Zn",
"Sr"
] |
[
38,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 5.486292839050293,
"b": 5.486292839050293,
"c": 4.198554992675781,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrZn5
|
hard_negative
| false
| null | 0
| 0.02468
| -0.220223
| true
|
[
"metallic"
] | null |
mp-668
|
[
"Ga",
"Pr"
] |
[
59,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
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| 191
|
PrGa2
|
hard_negative
| false
| null | 0
| 0
| -0.807884
| true
|
[
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mp-669
|
[
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[
90,
13,
13
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|
[
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| 191
|
ThAl2
|
hard_negative
| false
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| 0
| -0.509281
| true
|
[
"metallic"
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mp-672250
|
[
"Ti",
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[
22,
22,
22,
31
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[
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| 191
|
Ti3Ga
|
hard_negative
| false
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[
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mp-680222
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[
"O",
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{
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| 191
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SiO2
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[
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mp-680434
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{
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| 191
|
Na26Cd141
|
hard_negative
| false
| null | 0
| 0
| -0.038879
| true
|
[
"metallic"
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mp-680599
|
[
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23,
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23,
27,
27,
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27,
27,
27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27
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{
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| 191
|
VCo3
|
hard_negative
| false
| null | 0
| 1.166261
| 1.091738
| true
|
[
"metallic"
] | null |
mp-728
|
[
"Li",
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] |
[
3,
3,
46
] | 3
| 2
|
[
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] |
{
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}
| 191
|
Li2Pd
|
hard_negative
| true
| 2
| 0
| 0
| -0.359667
| true
|
[
"li",
"metallic"
] | null |
mp-7496
|
[
"Zn",
"Th"
] |
[
90,
30,
30
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| 2
|
[
[
0,
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0
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{
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| 191
|
ThZn2
|
hard_negative
| false
| null | 0
| 0
| -0.296579
| true
|
[
"metallic"
] | null |
mp-7497
|
[
"Si",
"Th"
] |
[
90,
14,
14
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| 2
|
[
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{
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| 191
|
ThSi2
|
hard_negative
| false
| null | 0
| 0
| -0.629869
| true
|
[
"metallic"
] | null |
mp-761
|
[
"Cu",
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[
58,
29,
29,
29,
29,
29
] | 6
| 2
|
[
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0
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{
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| 191
|
CeCu5
|
hard_negative
| false
| null | 0
| 0.002664
| -0.104227
| true
|
[
"metallic"
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mp-763
|
[
"B",
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[
12,
5,
5
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[
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] |
{
"a": 3.0627620220184326,
"b": 3.0627620220184326,
"c": 3.5208704471588135,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
MgB2
|
hard_negative
| false
| null | 0
| 0
| -0.175905
| true
|
[
"metallic"
] | null |
mp-764
|
[
"Co",
"Ce"
] |
[
58,
27,
27,
27,
27,
27
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.879734992980957,
"b": 4.879734992980957,
"c": 4.022701740264893,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeCo5
|
hard_negative
| false
| null | 0
| 0.028969
| -0.088128
| true
|
[
"metallic"
] | null |
mp-7701
|
[
"Si",
"Ba"
] |
[
56,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.122941017150879,
"b": 4.122941017150879,
"c": 5.138881206512451,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaSi2
|
hard_negative
| false
| null | 0
| 0.068072
| -0.244821
| true
|
[
"metallic"
] | null |
mp-772
|
[
"Si",
"Tm"
] |
[
69,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.079953670501709,
"b": 4.079953670501709,
"c": 3.857938051223755,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TmSi2
|
hard_negative
| false
| null | 0
| 0.098625
| -0.515983
| true
|
[
"metallic"
] | null |
mp-774
|
[
"Ca",
"Ni"
] |
[
20,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.874935150146484,
"b": 4.874935150146484,
"c": 3.8950679302215576,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaNi5
|
hard_negative
| false
| null | 0
| 0.0005
| -0.110968
| true
|
[
"metallic"
] | null |
mp-7751
|
[
"Pt",
"Pu"
] |
[
94,
78,
78,
78,
78,
78
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] |
{
"a": 5.359593868255615,
"b": 5.359593868255615,
"c": 4.410516738891602,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PuPt5
|
hard_negative
| false
| null | 0
| 0
| -0.440962
| true
|
[
"metallic"
] | null |
mp-800
|
[
"B",
"Tm"
] |
[
69,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.2594621181488037,
"b": 3.2594621181488037,
"c": 3.7582004070281982,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TmB2
|
hard_negative
| false
| null | 0
| 0
| -0.734536
| true
|
[
"metallic"
] | null |
mp-811
|
[
"Ba",
"Pt"
] |
[
56,
78,
78,
78,
78,
78
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.591984748840332,
"b": 5.591984748840332,
"c": 4.3191375732421875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaPt5
|
hard_negative
| false
| null | 0
| 0
| -0.473209
| true
|
[
"metallic"
] | null |
mp-849075
|
[
"S",
"Ni"
] |
[
28,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.35995626449585,
"b": 4.35995626449585,
"c": 2.567636013031006,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NiS2
|
hard_negative
| false
| null | 0
| 1.103999
| 0.512472
| true
|
[
"sulfide",
"metallic"
] | null |
mp-853
|
[
"Ni",
"Er"
] |
[
68,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.803375244140625,
"b": 4.803375244140625,
"c": 3.9086532592773438,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErNi5
|
hard_negative
| false
| null | 0
| 0
| -0.336448
| true
|
[
"metallic"
] | null |
mp-8602
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 102
| 2
|
[
[
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0.6618170142173767,
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[
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0.2714940011501312,
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0.10604400187730789,
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0.8939560055732727,
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0.7126399874687195,
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0.2873600125312805,
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0.10604400187730789,
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[
0.7126399874687195,
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[
0.3934040069580078,
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0.8939560055732727,
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[
0.10604400187730789,
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0.6065959930419922,
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[
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[
0.2714940011501312,
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[
0.5429880023002625,
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[
0.7285060286521912,
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[
0.2714940011501312,
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[
0.45701199769973755,
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[
0.7285060286521912,
0.45701199769973755,
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[
0.7285060286521912,
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[
0.7285060286521912,
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[
0.5429880023002625,
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],
[
0.45701199769973755,
0.7285060286521912,
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]
] |
{
"a": 14.28056812286377,
"b": 14.28056812286377,
"c": 11.4689359664917,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SiO2
|
general_inorganic
| false
| null | 5.5344
| 0.016312
| -3.25652
| false
|
[
"oxide",
"silicate"
] | null |
mp-865732
|
[
"Cd",
"Lu"
] |
[
71,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.865820407867432,
"b": 4.865820407867432,
"c": 3.384084463119507,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LuCd2
|
hard_negative
| false
| null | 0
| 0
| -0.313819
| true
|
[
"metallic"
] | null |
mp-866189
|
[
"Cd",
"Ce"
] |
[
58,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 5.161533355712891,
"b": 5.161533355712891,
"c": 3.206627368927002,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeCd2
|
hard_negative
| false
| null | 0
| 0
| -0.331581
| true
|
[
"metallic"
] | null |
mp-944
|
[
"B",
"Al"
] |
[
13,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.9914021492004395,
"b": 2.9914021492004395,
"c": 3.2625410556793213,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
AlB2
|
hard_negative
| false
| null | 0
| 0.016835
| -0.050413
| true
|
[
"metallic"
] | null |
mp-960
|
[
"B",
"Mo"
] |
[
5,
5,
42
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.0304923057556152,
"b": 3.0304923057556152,
"c": 3.349320888519287,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
B2Mo
|
hard_negative
| false
| null | 0
| 0.156105
| -0.292536
| true
|
[
"metallic"
] | null |
mp-965
|
[
"B",
"Tb"
] |
[
65,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.30546236038208,
"b": 3.30546236038208,
"c": 3.8982295989990234,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TbB2
|
hard_negative
| false
| null | 0
| 0.019874
| -0.608675
| true
|
[
"metallic"
] | null |
mp-973935
|
[
"N",
"Os"
] |
[
76,
7,
7
] | 3
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.3838065266609192
],
[
0,
0,
0.6161934733390808
]
] |
{
"a": 2.80936598777771,
"b": 2.80936598777771,
"c": 4.938851356506348,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
OsN2
|
hard_negative
| false
| null | 0
| 0.251375
| 0.251375
| true
|
[
"metallic"
] | null |
mp-975644
|
[
"Be",
"F"
] |
[
4,
9,
9
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.5711865425109863,
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"c": 2.478555917739868,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BeF2
|
hard_negative
| false
| null | 0
| 2.518145
| -1.03293
| true
|
[
"halide",
"metallic"
] | null |
mp-980
|
[
"Si",
"U"
] |
[
92,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.05058479309082,
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"c": 3.865647315979004,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
USi2
|
hard_negative
| false
| null | 0
| 0
| -0.388105
| true
|
[
"metallic"
] | null |
mp-981212
|
[
"Mg",
"Tm"
] |
[
69,
12,
12
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 5.165855407714844,
"b": 5.165855407714844,
"c": 3.2757630348205566,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TmMg2
|
hard_negative
| false
| null | 0
| 0.021696
| -0.041643
| true
|
[
"metallic"
] | null |
mp-981214
|
[
"Mg",
"Sr"
] |
[
38,
12,
12,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
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[
0.5,
0.5,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.188012599945068,
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"c": 5.02906608581543,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrMg5
|
hard_negative
| false
| null | 0
| 0.022749
| -0.035247
| true
|
[
"metallic"
] | null |
mp-985578
|
[
"Al",
"Fe"
] |
[
13,
26
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.650171995162964,
"b": 2.650171995162964,
"c": 4.900413990020752,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
AlFe
|
hard_negative
| false
| null | 0
| 0.787908
| 0.461021
| true
|
[
"metallic"
] | null |
mp-985579
|
[
"Al",
"Fe"
] |
[
13,
26,
26
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.134922027587891,
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"c": 2.552201986312866,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
AlFe2
|
hard_negative
| false
| null | 0
| 0.10022
| -0.141338
| true
|
[
"metallic"
] | null |
mp-992
|
[
"Ca",
"Ga"
] |
[
20,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.238858222961426,
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"c": 4.416409015655518,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaGa2
|
hard_negative
| false
| null | 0
| 0.016982
| -0.578028
| true
|
[
"metallic"
] | null |
mp-993
|
[
"Si",
"Dy"
] |
[
66,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
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[
0.6666666865348816,
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0.5
]
] |
{
"a": 4.094664096832275,
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"c": 3.951874017715454,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DySi2
|
hard_negative
| false
| null | 0
| 0.087108
| -0.560076
| true
|
[
"metallic"
] | null |
mp-999496
|
[
"N",
"Na"
] |
[
11,
11,
11,
7
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
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[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.484952449798584,
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"c": 4.759235858917236,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Na3N
|
hard_negative
| false
| null | 0
| 0.218923
| 0.163269
| true
|
[
"metallic"
] | null |
mp-1190533
|
[
"O",
"Mg"
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[
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12,
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12,
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12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
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{
"a": 9.668119430541992,
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}
| 192
|
MgO
|
general_inorganic
| false
| null | 3.0171
| 0.113092
| -2.925217
| false
|
[
"oxide"
] | null |
mp-1201887
|
[
"O",
"Si"
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[
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14,
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14,
14,
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] | 72
| 2
|
[
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] |
{
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}
| 192
|
SiO2
|
general_inorganic
| false
| null | 5.5322
| 0.018134
| -3.254698
| false
|
[
"oxide",
"silicate"
] | null |
mp-530027
|
[
"O",
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] | 76
| 2
|
[
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{
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| 192
|
Si6O13
|
general_inorganic
| false
| null | 2.0846
| 0.340508
| -2.76007
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|
[
"oxide",
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] | null |
mp-10045
|
[
"As",
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[
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56,
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{
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| 193
|
Ba5As3
|
hard_negative
| false
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| 0.009241
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| true
|
[
"metallic"
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mp-10047
|
[
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[
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20,
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{
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| 193
|
Ca5As3
|
hard_negative
| false
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| 0
| -1.302326
| true
|
[
"metallic"
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mp-1014286
|
[
"C",
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[
6,
6,
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7,
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{
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| 193
|
C3N
|
hard_negative
| false
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| 3.801161
| 3.801161
| true
|
[
"metallic"
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mp-10203
|
[
"Si",
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[
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73,
73,
73,
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{
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| 193
|
Ta5Si3
|
hard_negative
| false
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| true
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[
"metallic"
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mp-10736
|
[
"N",
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[
56,
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{
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| 193
|
Ba3N
|
hard_negative
| false
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[
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mp-1080638
|
[
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[
0.41817790269851685,
0.8363558053970337,
0
],
[
0,
0.36907923221588135,
0.04035599157214165
],
[
0.6309207677841187,
0.6309207677841187,
0.04035599157214165
],
[
0.36907923221588135,
0,
0.04035599157214165
],
[
0,
0.6309207677841187,
0.9596440196037292
],
[
0.36907923221588135,
0.36907923221588135,
0.9596440196037292
],
[
0.6309207677841187,
0,
0.9596440196037292
],
[
0,
0.6309207677841187,
0.5403559803962708
],
[
0.36907923221588135,
0.36907923221588135,
0.5403559803962708
],
[
0.6309207677841187,
0,
0.5403559803962708
],
[
0,
0.36907923221588135,
0.45964401960372925
],
[
0.6309207677841187,
0.6309207677841187,
0.45964401960372925
],
[
0.36907923221588135,
0,
0.45964401960372925
]
] |
{
"a": 23.01551628112793,
"b": 23.01551628112793,
"c": 15.143088340759277,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
CeSe2
|
general_inorganic
| false
| null | 0.9862
| 0.542964
| -1.396164
| false
| null | null |
mp-1101229
|
[
"F",
"V"
] |
[
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22
| 2
|
[
[
0,
0,
0.8509359955787659
],
[
0,
0,
0.6490640044212341
],
[
0,
0,
0.14906400442123413
],
[
0,
0,
0.35093599557876587
],
[
0.702675998210907,
0.702675998210907,
0.09315600246191025
],
[
0,
0.702675998210907,
0.5931559801101685
],
[
0.297324001789093,
0.297324001789093,
0.5931559801101685
],
[
0.297324001789093,
0,
0.09315600246191025
],
[
0.26414600014686584,
0,
0.75
],
[
0,
0.297324001789093,
0.09315600246191025
],
[
0.297324001789093,
0,
0.40684399008750916
],
[
0.702675998210907,
0,
0.5931559801101685
],
[
0,
0.7358540296554565,
0.25
],
[
0,
0.702675998210907,
0.9068440198898315
],
[
0.7358540296554565,
0,
0.25
],
[
0.702675998210907,
0,
0.9068440198898315
],
[
0.702675998210907,
0.702675998210907,
0.40684399008750916
],
[
0.7358540296554565,
0.7358540296554565,
0.75
],
[
0,
0.297324001789093,
0.40684399008750916
],
[
0,
0.26414600014686584,
0.75
],
[
0.297324001789093,
0.297324001789093,
0.9068440198898315
],
[
0.26414600014686584,
0.26414600014686584,
0.25
]
] |
{
"a": 5.203557968139648,
"b": 5.203557968139648,
"c": 14.469562530517578,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
V2F9
|
hard_negative
| false
| null | 0.0595
| 0.069485
| -2.86083
| false
|
[
"halide"
] | null |
mp-1101992
|
[
"Ni",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
28,
28,
28,
28
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6555619835853577,
0,
0.25
],
[
0,
0.6555619835853577,
0.25
],
[
0.34443798661231995,
0.34443798661231995,
0.25
],
[
0.34443798661231995,
0,
0.75
],
[
0,
0.34443798661231995,
0.75
],
[
0.6555619835853577,
0.6555619835853577,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.895859718322754,
"b": 4.895859718322754,
"c": 9.392881393432617,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ta2Ni
|
hard_negative
| false
| null | 0
| 0.349153
| 0.11067
| true
|
[
"metallic"
] | null |
mp-1102370
|
[
"Co",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
27,
27
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6522949934005737,
0,
0.25
],
[
0,
0.6522949934005737,
0.25
],
[
0.34770500659942627,
0.34770500659942627,
0.25
],
[
0.34770500659942627,
0,
0.75
],
[
0,
0.34770500659942627,
0.75
],
[
0.6522949934005737,
0.6522949934005737,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.96749210357666,
"b": 4.96749210357666,
"c": 8.999530792236328,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ta2Co
|
hard_negative
| false
| null | 0
| 0.469106
| 0.23431
| true
|
[
"metallic"
] | null |
mp-1102936
|
[
"Fe",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
26,
26,
26,
26
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6568840146064758,
0,
0.25
],
[
0,
0.6568840146064758,
0.25
],
[
0.34311598539352417,
0.34311598539352417,
0.25
],
[
0.34311598539352417,
0,
0.75
],
[
0,
0.34311598539352417,
0.75
],
[
0.6568840146064758,
0.6568840146064758,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.877857685089111,
"b": 4.877857685089111,
"c": 9.57790756225586,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ta2Fe
|
hard_negative
| false
| null | 0
| 0.417914
| 0.289544
| true
|
[
"metallic"
] | null |
mp-1105543
|
[
"Tb",
"Pt"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.7518812417984009,
0,
0.25
],
[
0,
0.7518812417984009,
0.25
],
[
0.24811872839927673,
0.24811872839927673,
0.25
],
[
0.24811872839927673,
0,
0.75
],
[
0,
0.24811872839927673,
0.75
],
[
0.7518812417984009,
0.7518812417984009,
0.75
],
[
0.3931025266647339,
0,
0.25
],
[
0,
0.3931025266647339,
0.25
],
[
0.6068974733352661,
0.6068974733352661,
0.25
],
[
0.6068974733352661,
0,
0.75
],
[
0,
0.6068974733352661,
0.75
],
[
0.3931025266647339,
0.3931025266647339,
0.75
]
] |
{
"a": 8.444275856018066,
"b": 8.444275856018066,
"c": 6.185028076171875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tb5Pt3
|
hard_negative
| false
| null | 0
| 0.038365
| -1.091472
| true
|
[
"metallic"
] | null |
mp-1105548
|
[
"Pr",
"Bi"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
83,
83,
83,
83,
83,
83
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7502772212028503,
0.7502772212028503,
0.75
],
[
0.24972277879714966,
0,
0.75
],
[
0,
0.24972277879714966,
0.75
],
[
0.24972277879714966,
0.24972277879714966,
0.25
],
[
0.7502772212028503,
0,
0.25
],
[
0,
0.7502772212028503,
0.25
],
[
0.385677695274353,
0.385677695274353,
0.75
],
[
0.614322304725647,
0,
0.75
],
[
0,
0.614322304725647,
0.75
],
[
0.614322304725647,
0.614322304725647,
0.25
],
[
0.385677695274353,
0,
0.25
],
[
0,
0.385677695274353,
0.25
]
] |
{
"a": 9.58575439453125,
"b": 9.58575439453125,
"c": 6.65475606918335,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Pr5Bi3
|
hard_negative
| false
| null | 0
| 0
| -0.927031
| true
|
[
"metallic"
] | null |
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