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,
... | {
"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,
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0
],
[
0,
0.5,
0.5
],
[
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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,
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0
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[
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0
],
[
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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
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[
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[
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0.5
],
[
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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,
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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
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[
0,
0.5,
0.5
],
[
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0
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[
0.5,
0.5,
0.5
],
[
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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
],
[
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],
[
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0.5
],
[
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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,
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]
] | {
"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
],
[
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[
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],
[
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0
],
[
0.5,
0,
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]
] | {
"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 | [
[
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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
],
[
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0
],
[
0.5,
0,
0.5
],
[
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]
] | {
"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,
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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
],
[
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],
[
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0
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[
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[
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],
[
0.333333... | {
"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,
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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,
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]
] | {
"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,
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]
] | {
"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,
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]
] | {
"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,
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],
[
0,
0.5,
0.5
],
[
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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,
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0
],
[
0.5,
0,
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[
0.5,
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],
[
0,
0.5,
0.5
],
[
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]
] | {
"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
],
[
0.3333333432674408,
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]
] | {
"a": 4.25737190246582,
"b": 4.25737190246582,
"c": 4.38070011138916,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PrGa2 | hard_negative | false | null | 0 | 0 | -0.807884 | true | [
"metallic"
] | null |
mp-669 | [
"Al",
"Th"
] | [
90,
13,
13
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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]
] | {
"a": 4.397405624389648,
"b": 4.397405624389648,
"c": 4.197062015533447,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThAl2 | hard_negative | false | null | 0 | 0 | -0.509281 | true | [
"metallic"
] | null |
mp-672250 | [
"Ti",
"Ga"
] | [
22,
22,
22,
31
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.471106052398682,
"b": 5.471106052398682,
"c": 2.7453629970550537,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Ti3Ga | hard_negative | false | null | 0 | 0.531145 | 0.20976 | true | [
"metallic"
] | null |
mp-680222 | [
"O",
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] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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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,
... | 144 | 2 | [
[
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],
[
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],
[
0.3921250104904175,
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],
[
0.9254689812660217,
0.3921250104904175,
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... | {
"a": 22.92815399169922,
"b": 22.92815399169922,
"c": 9.833695411682129,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SiO2 | general_inorganic | false | null | 5.5951 | 0.037201 | -3.23563 | false | [
"oxide",
"silicate"
] | null |
mp-680434 | [
"Na",
"Cd"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
... | 167 | 2 | [
[
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0
],
[
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],
[
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0
],
[
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],
[
0.15119899809360504,
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0.5
... | {
"a": 21.702741622924805,
"b": 21.702741622924805,
"c": 9.806432723999023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Na26Cd141 | hard_negative | false | null | 0 | 0 | -0.038879 | true | [
"metallic"
] | null |
mp-680599 | [
"V",
"Co"
] | [
23,
23,
23,
23,
23,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
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],
[
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],
[
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],
[
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],
[
0,
0,
0.300038009... | {
"a": 7.940589904785156,
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"c": 9.484832763671875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | VCo3 | hard_negative | false | null | 0 | 1.166261 | 1.091738 | true | [
"metallic"
] | null |
mp-728 | [
"Li",
"Pd"
] | [
3,
3,
46
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.205116271972656,
"b": 4.205116271972656,
"c": 2.6798622608184814,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Li2Pd | hard_negative | true | 2 | 0 | 0 | -0.359667 | true | [
"li",
"metallic"
] | null |
mp-7496 | [
"Zn",
"Th"
] | [
90,
30,
30
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.519278526306152,
"b": 4.519278526306152,
"c": 3.6377265453338623,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThZn2 | hard_negative | false | null | 0 | 0 | -0.296579 | true | [
"metallic"
] | null |
mp-7497 | [
"Si",
"Th"
] | [
90,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.102489471435547,
"b": 4.102489471435547,
"c": 4.196929931640625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThSi2 | hard_negative | false | null | 0 | 0 | -0.629869 | true | [
"metallic"
] | null |
mp-761 | [
"Cu",
"Ce"
] | [
58,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
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0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 5.062628269195557,
"b": 5.062628269195557,
"c": 4.068617820739746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CeCu5 | hard_negative | false | null | 0 | 0.002664 | -0.104227 | true | [
"metallic"
] | null |
mp-763 | [
"B",
"Mg"
] | [
12,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"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
],
[
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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,
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0
],
[
0.6666666865348816,
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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,
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0
],
[
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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,
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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,
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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,
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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,
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],
[
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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,... | 102 | 2 | [
[
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
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],
[
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],
[
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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,
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]
] | {
"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,
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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,
"b": 3.5711865425109863,
"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,
"b": 4.05058479309082,
"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,
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],
[
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0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.188012599945068,
"b": 6.188012599945068,
"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,
"b": 4.134922027587891,
"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,
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0.5
]
] | {
"a": 4.238858222961426,
"b": 4.238858222961426,
"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
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.094664096832275,
"b": 4.094664096832275,
"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
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.484952449798584,
"b": 4.484952449798584,
"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"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.6683980226516724,
0.5459669828414917,
0
],
[
0.4540329873561859,
0.12243100255727768,
0
],
[
0.8775690197944641,
0.33160200715065,
0
],
[
0.12243100255727768,
0.4540329873561859,
0.5
],
[
0.33160200715065,
0.8775690197944641,
0.5
],
... | {
"a": 9.668119430541992,
"b": 9.668119430541992,
"c": 4.188408851623535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 192 | MgO | general_inorganic | false | null | 3.0171 | 0.113092 | -2.925217 | false | [
"oxide"
] | null |
mp-1201887 | [
"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,
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,... | 72 | 2 | [
[
0.4549640119075775,
0.12230200320482254,
0.6872810125350952
],
[
0.8776980042457581,
0.3326619863510132,
0.6872810125350952
],
[
0.6673380136489868,
0.5450360178947449,
0.6872810125350952
],
[
0.4549640119075775,
0.12230200320482254,
0.3127189874649048
... | {
"a": 13.932699203491211,
"b": 13.932699203491211,
"c": 8.619332313537598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 192 | SiO2 | general_inorganic | false | null | 5.5322 | 0.018134 | -3.254698 | false | [
"oxide",
"silicate"
] | null |
mp-530027 | [
"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,
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,... | 76 | 2 | [
[
0.8774849772453308,
0.33279699087142944,
0.312610000371933
],
[
0.8774849772453308,
0.33279699087142944,
0.6873900294303894
],
[
0.1225150004029274,
0.45531201362609863,
0.8126099705696106
],
[
0.1225150004029274,
0.45531201362609863,
0.18738999962806702... | {
"a": 13.929081916809082,
"b": 13.929081916809082,
"c": 8.621095657348633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 192 | Si6O13 | general_inorganic | false | null | 2.0846 | 0.340508 | -2.76007 | false | [
"oxide",
"silicate"
] | null |
mp-10045 | [
"As",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0,
0.2573959231376648,
0.75
],
[
0,
0.7426040768623352,
0.25
],
[
0.2573959231376648,
0.2573959231376648,
0.25
],
[
0.2573959231376648,
0,
0.75
],
[
0.7426040768623352,
0.7426040768623352,
0.75
],
[
0.7426040768623352,
0,
... | {
"a": 9.548165321350098,
"b": 9.548165321350098,
"c": 7.752710819244385,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ba5As3 | hard_negative | false | null | 0 | 0.009241 | -1.005367 | true | [
"metallic"
] | null |
mp-10047 | [
"Ca",
"As"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7461069822311401,
0,
0.25
],
[
0.746... | {
"a": 8.498812675476074,
"b": 8.498812675476074,
"c": 6.772578716278076,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ca5As3 | hard_negative | false | null | 0 | 0 | -1.302326 | true | [
"metallic"
] | null |
mp-1014286 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
7,
7
] | 8 | 2 | [
[
0.7625641822814941,
0,
0.25
],
[
0,
0.7625641822814941,
0.25
],
[
0.23743581771850586,
0.23743581771850586,
0.25
],
[
0.23743581771850586,
0,
0.75
],
[
0,
0.23743581771850586,
0.75
],
[
0.7625641822814941,
0.7625641822814941,
... | {
"a": 3.756889820098877,
"b": 3.756889820098877,
"c": 6.26474142074585,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | C3N | hard_negative | false | null | 0 | 3.801161 | 3.801161 | true | [
"metallic"
] | null |
mp-10203 | [
"Si",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0.7542070150375366,
0.7542070150375366,
0.25
],
[
0.24579299986362457,
0.24579299986362457,
0.75
],
[
0.7542070150375366,
0,
0.75
],
[
0,
0.24579299986362457,
0.25
],
[
0.24579299986362457,
0,
0.25
],
[
0,
0.7542070150375366,
... | {
"a": 7.529356002807617,
"b": 7.529356002807617,
"c": 5.279797077178955,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ta5Si3 | hard_negative | false | null | 0 | 0.114187 | -0.54082 | true | [
"metallic"
] | null |
mp-10736 | [
"N",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
7,
7
] | 8 | 2 | [
[
0,
0.7306950092315674,
0.75
],
[
0,
0.2693049907684326,
0.25
],
[
0.7306950092315674,
0.7306950092315674,
0.25
],
[
0.7306950092315674,
0,
0.75
],
[
0.2693049907684326,
0.2693049907684326,
0.75
],
[
0.2693049907684326,
0,
... | {
"a": 7.795591354370117,
"b": 7.795591354370117,
"c": 7.111021041870117,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 193 | Ba3N | hard_negative | false | null | 0 | 0 | -0.400365 | true | [
"metallic"
] | null |
mp-1080638 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 72 | 2 | [
[
0.8695573210716248,
0.5386534929275513,
0.9263744950294495
],
[
0.46134650707244873,
0.3309037983417511,
0.9263744950294495
],
[
0.6690961718559265,
0.13044269382953644,
0.9263744950294495
],
[
0.5386534929275513,
0.8695573210716248,
0.9263744950294495
... | {
"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,
0.5931559801101... | {
"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.... | {
"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.... | {
"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.... | {
"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,
... | {
"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
... | {
"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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