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-1212279 | [
"Rh",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
45,
45,
45,
45,
45,
45,
45,
45
] | 40 | 2 | [
[
0.38893499970436096,
0.8889350295066833,
0.8889350295066833
],
[
0.11106500029563904,
0.11106500029563904,
0.38893499970436096
],
[
0.11106500029563904,
0.8889350295066833,
0.6110649704933167
],
[
0.13893499970436096,
0.13893499970436096,
0.8610649704933... | {
"a": 10.715295791625977,
"b": 10.715295791625977,
"c": 10.715295791625977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ho4Rh | hard_negative | false | null | 0 | 0.505434 | 0.091719 | true | [
"metallic"
] | null |
mp-1212292 | [
"Hf",
"W"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
74,
74,
74,
74,
74,
74,
74,
74
] | 40 | 2 | [
[
0.39518600702285767,
0.8951860070228577,
0.8951860070228577
],
[
0.10481400042772293,
0.10481400042772293,
0.39518600702285767
],
[
0.10481400042772293,
0.8951860070228577,
0.6048139929771423
],
[
0.14518600702285767,
0.14518600702285767,
0.8548139929771... | {
"a": 9.956354141235352,
"b": 9.956354141235352,
"c": 9.956354141235352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Hf4W | hard_negative | false | null | 0 | 1.224927 | 1.174292 | true | [
"metallic"
] | null |
mp-1212293 | [
"Al",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13
] | 40 | 2 | [
[
0.3936319947242737,
0.8936319947242737,
0.8936319947242737
],
[
0.10636799782514572,
0.10636799782514572,
0.3936319947242737
],
[
0.10636799782514572,
0.8936319947242737,
0.6063680052757263
],
[
0.14363199472427368,
0.14363199472427368,
0.856368005275726... | {
"a": 11.107766151428223,
"b": 11.107766151428223,
"c": 11.107766151428223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ho4Al | hard_negative | false | null | 0 | 0.688145 | 0.481353 | true | [
"metallic"
] | null |
mp-1212302 | [
"Co",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
27,
27,
27,
27,
27,
27,
27,
27
] | 40 | 2 | [
[
0.38932499289512634,
0.8893250226974487,
0.8893250226974487
],
[
0.11067499965429306,
0.11067499965429306,
0.38932499289512634
],
[
0.11067499965429306,
0.8893250226974487,
0.6106749773025513
],
[
0.13932499289512634,
0.13932499289512634,
0.8606749773025... | {
"a": 9.613364219665527,
"b": 9.613364219665527,
"c": 9.613364219665527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Hf4Co | hard_negative | false | null | 0 | 0.689117 | 0.515361 | true | [
"metallic"
] | null |
mp-1212334 | [
"Ni",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
28,
28,
28,
28
] | 40 | 2 | [
[
0.38756999373435974,
0.8875700235366821,
0.38756999373435974
],
[
0.6124299764633179,
0.11242999881505966,
0.38756999373435974
],
[
0.11242999881505966,
0.8875700235366821,
0.11242999881505966
],
[
0.13756999373435974,
0.13756999373435974,
0.362430006265... | {
"a": 10.548113822937012,
"b": 10.548113822937012,
"c": 10.548113822937012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ho4Ni | hard_negative | false | null | 0 | 0.451776 | 0.255806 | true | [
"metallic"
] | null |
mp-1212367 | [
"Fe",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
26,
26,
26,
26,
26,
26,
26,
26
] | 40 | 2 | [
[
0.3893069922924042,
0.8893070220947266,
0.8893070220947266
],
[
0.11069300025701523,
0.11069300025701523,
0.3893069922924042
],
[
0.11069300025701523,
0.8893070220947266,
0.6106929779052734
],
[
0.13930700719356537,
0.13930700719356537,
0.860692977905273... | {
"a": 9.595137596130371,
"b": 9.595137596130371,
"c": 9.595137596130371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Hf4Fe | hard_negative | false | null | 0 | 0.725455 | 0.615966 | true | [
"metallic"
] | null |
mp-1212417 | [
"Mn",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
25,
25,
25,
25,
25,
25,
25,
25
] | 40 | 2 | [
[
0.3865959942340851,
0.8865960240364075,
0.3865959942340851
],
[
0.6134039759635925,
0.11340399831533432,
0.3865959942340851
],
[
0.11340399831533432,
0.8865960240364075,
0.11340399831533432
],
[
0.13659599423408508,
0.13659599423408508,
0.363404005765914... | {
"a": 10.380350112915039,
"b": 10.380350112915039,
"c": 10.380350112915039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ho4Mn | hard_negative | false | null | 0 | 0.560282 | 0.54665 | true | [
"metallic"
] | null |
mp-1212427 | [
"Co",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27
] | 40 | 2 | [
[
0.3850629925727844,
0.8850629925727844,
0.3850629925727844
],
[
0.6149370074272156,
0.11493699997663498,
0.3850629925727844
],
[
0.11493699997663498,
0.8850629925727844,
0.11493699997663498
],
[
0.13506299257278442,
0.13506299257278442,
0.364937007427215... | {
"a": 10.527376174926758,
"b": 10.527376174926758,
"c": 10.527376174926758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ho4Co | hard_negative | false | null | 0 | 0.439492 | 0.317099 | true | [
"metallic"
] | null |
mp-1212808 | [
"Rh",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45,
45,
45,
45,
45
] | 40 | 2 | [
[
0.3892990052700043,
0.3892990052700043,
0.3892990052700043
],
[
0.11070100218057632,
0.11070100218057632,
0.3892990052700043
],
[
0.11070100218057632,
0.3892990052700043,
0.11070100218057632
],
[
0.6392989754676819,
0.13929900527000427,
0.360700994729995... | {
"a": 10.732667922973633,
"b": 10.732667922973633,
"c": 10.732667922973633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Dy4Rh | hard_negative | false | null | 0 | 0.498312 | 0.088547 | true | [
"metallic"
] | null |
mp-1212870 | [
"Dy",
"Ir"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
77,
77,
77,
77,
77,
77,
77,
77
] | 40 | 2 | [
[
0.38862699270248413,
0.8886269927024841,
0.8886269927024841
],
[
0.11137299984693527,
0.11137299984693527,
0.38862699270248413
],
[
0.11137299984693527,
0.8886269927024841,
0.6113730072975159
],
[
0.13862699270248413,
0.13862699270248413,
0.8613730072975... | {
"a": 10.843626022338867,
"b": 10.843626022338867,
"c": 10.843626022338867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Dy4Ir | hard_negative | false | null | 0 | 0.573143 | 0.113426 | true | [
"metallic"
] | null |
mp-1212888 | [
"Dy",
"Pt"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
78,
78,
78,
78,
78,
78,
78,
78
] | 40 | 2 | [
[
0.3893730044364929,
0.8893730044364929,
0.8893730044364929
],
[
0.11062700301408768,
0.11062700301408768,
0.3893730044364929
],
[
0.11062700301408768,
0.8893730044364929,
0.6106269955635071
],
[
0.13937300443649292,
0.13937300443649292,
0.860626995563507... | {
"a": 10.971878051757812,
"b": 10.971878051757812,
"c": 10.971878051757812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Dy4Pt | hard_negative | false | null | 0 | 0.537702 | -0.095904 | true | [
"metallic"
] | null |
mp-1212899 | [
"Al",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13
] | 40 | 2 | [
[
0.39340299367904663,
0.8934029936790466,
0.8934029936790466
],
[
0.10659699887037277,
0.10659699887037277,
0.39340299367904663
],
[
0.10659699887037277,
0.8934029936790466,
0.6065970063209534
],
[
0.14340299367904663,
0.14340299367904663,
0.8565970063209... | {
"a": 11.139490127563477,
"b": 11.139490127563477,
"c": 11.139490127563477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Dy4Al | hard_negative | false | null | 0 | 0.681416 | 0.474852 | true | [
"metallic"
] | null |
mp-1212906 | [
"Er",
"Pt"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
78,
78,
78,
78,
78,
78,
78,
78
] | 40 | 2 | [
[
0.38971200585365295,
0.8897119760513306,
0.8897119760513306
],
[
0.11028800159692764,
0.11028800159692764,
0.38971200585365295
],
[
0.11028800159692764,
0.8897119760513306,
0.6102880239486694
],
[
0.13971200585365295,
0.13971200585365295,
0.8602880239486... | {
"a": 10.910834312438965,
"b": 10.910834312438965,
"c": 10.910834312438965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Er4Pt | hard_negative | false | null | 0 | 0.549689 | -0.098323 | true | [
"metallic"
] | null |
mp-1212928 | [
"Al",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
13,
13,
13,
13,
13,
13,
13,
13
] | 40 | 2 | [
[
0.3944750130176544,
0.894474983215332,
0.3944750130176544
],
[
0.605525016784668,
0.10552500188350677,
0.3944750130176544
],
[
0.10552500188350677,
0.894474983215332,
0.10552500188350677
],
[
0.14447499811649323,
0.14447499811649323,
0.3555249869823456
... | {
"a": 11.047417640686035,
"b": 11.047417640686035,
"c": 11.047417640686035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Er4Al | hard_negative | false | null | 0 | 0.691474 | 0.488578 | true | [
"metallic"
] | null |
mp-1212942 | [
"Rh",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45,
45,
45
] | 40 | 2 | [
[
0.38895800709724426,
0.8889579772949219,
0.8889579772949219
],
[
0.11104200035333633,
0.11104200035333633,
0.38895800709724426
],
[
0.11104200035333633,
0.8889579772949219,
0.6110420227050781
],
[
0.13895800709724426,
0.13895800709724426,
0.8610420227050... | {
"a": 10.685179710388184,
"b": 10.685179710388184,
"c": 10.685179710388184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Er4Rh | hard_negative | false | null | 0 | 0.516532 | 0.078028 | true | [
"metallic"
] | null |
mp-1212945 | [
"Er",
"Ir"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77,
77,
77,
77,
77
] | 40 | 2 | [
[
0.3884910047054291,
0.8884909749031067,
0.8884909749031067
],
[
0.11150900274515152,
0.11150900274515152,
0.3884910047054291
],
[
0.11150900274515152,
0.8884909749031067,
0.6115090250968933
],
[
0.13849100470542908,
0.13849100470542908,
0.861509025096893... | {
"a": 10.752050399780273,
"b": 10.752050399780273,
"c": 10.752050399780273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Er4Ir | hard_negative | false | null | 0 | 0.593852 | 0.101051 | true | [
"metallic"
] | null |
mp-1212961 | [
"N",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 48 | 2 | [
[
0.6157905459403992,
0.8842094540596008,
0.11579056084156036
],
[
0.8842094540596008,
0.6157905459403992,
0.11579056084156036
],
[
0.8657905459403992,
0.8657905459403992,
0.8657905459403992
],
[
0.8657905459403992,
0.13420943915843964,
0.13420943915843964... | {
"a": 10.503787994384766,
"b": 10.503787994384766,
"c": 10.503787994384766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Eu2N | hard_negative | false | null | 0 | 0 | -0.907163 | true | [
"metallic"
] | null |
mp-1213030 | [
"Fe",
"Er"
] | [
68,
68,
68,
68,
68,
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68,
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68,
68,
68,
68,
68,
68,
68,
26,
26,
26,
26,
26,
26,
26,
26
] | 40 | 2 | [
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[
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[
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"alpha": 90,
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} | 227 | Er4Fe | hard_negative | false | null | 0 | 0.462548 | 0.426285 | true | [
"metallic"
] | null |
mp-1213035 | [
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27
] | 40 | 2 | [
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[
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} | 227 | Er4Co | hard_negative | false | null | 0 | 0.443967 | 0.304478 | true | [
"metallic"
] | null |
mp-1213096 | [
"Ni",
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28
] | 40 | 2 | [
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} | 227 | Er4Ni | hard_negative | false | null | 0 | 0.448431 | 0.23597 | true | [
"metallic"
] | null |
mp-1213098 | [
"Co",
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27
] | 40 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 227 | Dy4Co | hard_negative | false | null | 0 | 0.429201 | 0.315219 | true | [
"metallic"
] | null |
mp-1213212 | [
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] | 40 | 2 | [
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} | 227 | Eu4Pt | hard_negative | false | null | 0 | 0.353808 | -0.124952 | true | [
"metallic"
] | null |
mp-1213216 | [
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25
] | 40 | 2 | [
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[
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} | 227 | Dy4Mn | hard_negative | false | null | 0 | 0.552428 | 0.538692 | true | [
"metallic"
] | null |
mp-1213233 | [
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] | 40 | 2 | [
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[
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} | 227 | Dy4Ni | hard_negative | false | null | 0 | 0.428508 | 0.249088 | true | [
"metallic"
] | null |
mp-1213260 | [
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] | 40 | 2 | [
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[
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... | {
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} | 227 | Dy4Fe | hard_negative | false | null | 0 | 0.453118 | 0.430636 | true | [
"metallic"
] | null |
mp-1213330 | [
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] | 40 | 2 | [
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[
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} | 227 | Eu4Al | hard_negative | false | null | 0 | 0.449152 | 0.307242 | true | [
"metallic"
] | null |
mp-1213370 | [
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] | 48 | 2 | [
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} | 227 | Ga2Ru | hard_negative | false | null | 0 | 0.405553 | -0.038028 | true | [
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] | null |
mp-1213373 | [
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] | 40 | 2 | [
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[
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} | 227 | Eu4Pd | hard_negative | false | null | 0 | 0.31884 | -0.014418 | true | [
"metallic"
] | null |
mp-1213461 | [
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] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | La4Ni | hard_negative | false | null | 0 | 0.295813 | 0.144857 | true | [
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] | null |
mp-1213581 | [
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] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Ho4Fe | hard_negative | false | null | 0 | 0.465874 | 0.437493 | true | [
"metallic"
] | null |
mp-1213934 | [
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] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Ce4Pt | hard_negative | false | null | 0 | 0.521328 | 0.027892 | true | [
"metallic"
] | null |
mp-1213958 | [
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] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Ce4Fe | hard_negative | false | null | 0 | 0.347717 | 0.323613 | true | [
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] | null |
mp-1213963 | [
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] | [
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] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Ce4Os | hard_negative | false | null | 0 | 0.476757 | 0.375669 | true | [
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] | null |
mp-1214027 | [
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44
] | 40 | 2 | [
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[
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0.857769012451171... | {
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"alpha": 90,
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} | 227 | Ce4Ru | hard_negative | false | null | 0 | 0.424041 | 0.242875 | true | [
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] | null |
mp-1214044 | [
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] | 40 | 2 | [
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[
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[
0.14004500210285187,
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0.859955012798309... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ca4Al | hard_negative | false | null | 0 | 0.453526 | 0.324382 | true | [
"metallic"
] | null |
mp-1214048 | [
"Ca",
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46,
46,
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46
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[
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"alpha": 90,
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} | 227 | Ca4Pd | hard_negative | false | null | 0 | 0.31595 | -0.018474 | true | [
"metallic"
] | null |
mp-1214053 | [
"Ca",
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77,
77,
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77,
77,
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77
] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Ca4Ir | hard_negative | false | null | 0 | 0.385404 | 0.128385 | true | [
"metallic"
] | null |
mp-1214055 | [
"Ca",
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45,
45,
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45
] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Ca4Rh | hard_negative | false | null | 0 | 0.308357 | 0.082906 | true | [
"metallic"
] | null |
mp-1214057 | [
"Ca",
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78,
78,
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[
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0.866636991500854... | {
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"alpha": 90,
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} | 227 | Ca4Pt | hard_negative | false | null | 0 | 0.340245 | -0.17525 | true | [
"metallic"
] | null |
mp-1214097 | [
"Mg",
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12,
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12
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"alpha": 90,
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} | 227 | Ce4Mg | hard_negative | false | null | 0 | 0.68789 | 0.673333 | true | [
"metallic"
] | null |
mp-1214129 | [
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[
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"alpha": 90,
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} | 227 | Ca4Ni | hard_negative | false | null | 0 | 0.274082 | 0.217337 | true | [
"metallic"
] | null |
mp-1214182 | [
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] | 40 | 2 | [
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[
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0.351794004440307... | {
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"alpha": 90,
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} | 227 | Bi4Au | hard_negative | false | null | 0 | 0.260181 | 0.260181 | true | [
"metallic"
] | null |
mp-1214184 | [
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[
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"alpha": 90,
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} | 227 | BeAg4 | hard_negative | false | null | 0 | 0.50547 | 0.50547 | true | [
"metallic"
] | null |
mp-1214226 | [
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[
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} | 227 | BeNb4 | hard_negative | false | null | 0 | 1.099145 | 1.031707 | true | [
"metallic"
] | null |
mp-1214244 | [
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28
] | 40 | 2 | [
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[
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0.357933014631271... | {
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"alpha": 90,
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} | 227 | Ce4Ni | hard_negative | false | null | 0 | 0.412725 | 0.28775 | true | [
"metallic"
] | null |
mp-1214403 | [
"Ba",
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78,
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] | 40 | 2 | [
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[
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0.373582005500... | {
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"alpha": 90,
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} | 227 | Ba4Pt | hard_negative | false | null | 0 | 0.111554 | -0.188031 | true | [
"metallic"
] | null |
mp-1214412 | [
"Rh",
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45,
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] | 40 | 2 | [
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[
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"alpha": 90,
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} | 227 | Ba4Rh | hard_negative | false | null | 0 | 0.070868 | 0.043603 | true | [
"metallic"
] | null |
mp-1214438 | [
"Pd",
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46,
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46
] | 40 | 2 | [
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[
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0.371457010507583... | {
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"alpha": 90,
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} | 227 | Ba4Pd | hard_negative | false | null | 0.0605 | 0.155717 | -0.063963 | false | null | null |
mp-1214528 | [
"Al",
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13,
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13
] | 40 | 2 | [
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[
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0.363705009222... | {
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"alpha": 90,
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} | 227 | Ba4Al | hard_negative | false | null | 0 | 0.383268 | 0.303418 | true | [
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] | null |
mp-1214891 | [
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... | 104 | 2 | [
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[
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} | 227 | AlH12 | hard_negative | false | null | 0 | 0.12337 | 0.100714 | true | [
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mp-1215144 | [
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... | 128 | 2 | [
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} | 227 | AsO3 | general_inorganic | false | null | 0.1506 | 3.167924 | 1.805103 | false | [
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mp-1222271 | [
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"alpha": 90,
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} | 227 | LiSi | hard_negative | true | 8 | 0 | 0.295931 | 0.121613 | true | [
"li",
"metallic"
] | null |
mp-1232178 | [
"S",
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"alpha": 90,
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} | 227 | EuS2 | hard_negative | false | null | 0 | 0.97726 | -0.687935 | true | [
"sulfide",
"metallic"
] | null |
mp-1232267 | [
"S",
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} | 227 | PmS2 | hard_negative | false | null | 0 | 1.558818 | -0.462604 | true | [
"sulfide",
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] | null |
mp-1232269 | [
"S",
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16,
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} | 227 | SmS2 | hard_negative | false | null | 0 | 1.58128 | -0.489786 | true | [
"sulfide",
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] | null |
mp-1234 | [
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"alpha": 90,
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} | 227 | LuAl2 | hard_negative | false | null | 0 | 0 | -0.55024 | true | [
"metallic"
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mp-12350 | [
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} | 227 | SiO2 | general_inorganic | false | null | 6.2206 | 0.139663 | -3.133168 | false | [
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mp-1247741 | [
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} | 227 | BaNa | hard_negative | false | null | 0 | 0.185963 | 0.174563 | true | [
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] | null |
mp-1294 | [
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"alpha": 90,
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} | 227 | YCo2 | hard_negative | false | null | 0 | 0 | -0.145965 | true | [
"metallic"
] | null |
mp-1307 | [
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} | 227 | LiGa | hard_negative | true | 8 | 0 | 0 | -0.379873 | true | [
"li",
"metallic"
] | null |
mp-1310 | [
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"alpha": 90,
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} | 227 | TbRh2 | hard_negative | false | null | 0 | 0 | -0.735709 | true | [
"metallic"
] | null |
mp-1328 | [
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"alpha": 90,
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} | 227 | SrRh2 | hard_negative | false | null | 0 | 0 | -0.255014 | true | [
"metallic"
] | null |
mp-1343 | [
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... | {
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"alpha": 90,
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} | 227 | NdNi2 | hard_negative | false | null | 0 | 0.002746 | -0.310362 | true | [
"metallic"
] | null |
mp-1349 | [
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78,
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"alpha": 90,
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} | 227 | SrPt2 | hard_negative | false | null | 0 | 0 | -0.934932 | true | [
"metallic"
] | null |
mp-1358 | [
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77,
77,
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77,
77,
77,
77,
77,
77,
77,
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"alpha": 90,
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} | 227 | DyIr2 | hard_negative | false | null | 0 | 0 | -0.82446 | true | [
"metallic"
] | null |
mp-1383 | [
"Co",
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"alpha": 90,
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} | 227 | UCo2 | hard_negative | false | null | 0 | 0 | -0.109017 | true | [
"metallic"
] | null |
mp-1386044 | [
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] | 48 | 2 | [
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[
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"alpha": 90,
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} | 227 | MnS2 | hard_negative | false | null | 0 | 0.00157 | -0.797934 | true | [
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] | null |
mp-13866 | [
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[
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"alpha": 90,
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} | 227 | SbO2 | general_inorganic | false | null | 0.434 | 0.341321 | -1.497686 | false | [
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] | null |
mp-1388 | [
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"alpha": 90,
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} | 227 | DyRh2 | hard_negative | false | null | 0 | 0 | -0.741255 | true | [
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] | null |
mp-1388164 | [
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0.125
],
[
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0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0... | {
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"b": 9.496312141418457,
"c": 9.496312141418457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SbO2 | hard_negative | false | null | 0 | 0.409932 | -1.429075 | true | [
"oxide",
"metallic"
] | null |
mp-1390196 | [
"Co",
"Se"
] | [
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27,
27,
27,
27,
27,
27,
27,
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27,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
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[
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[
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[
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[
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"c": 9.70810604095459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CoSe2 | hard_negative | false | null | 0 | 0.07343 | -0.272248 | true | [
"metallic"
] | null |
mp-1390701 | [
"S",
"Co"
] | [
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27,
27,
27,
27,
27,
27,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
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[
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[
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[
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0... | {
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"c": 9.309891700744629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CoS2 | hard_negative | false | null | 0 | 0.0985 | -0.356313 | true | [
"sulfide",
"metallic"
] | null |
mp-1399418 | [
"Cr",
"Se"
] | [
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24,
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24,
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24,
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24,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
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[
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[
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0... | {
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"c": 10.057953834533691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CrSe2 | hard_negative | false | null | 0 | 0.02667 | -0.741888 | true | [
"metallic"
] | null |
mp-1400 | [
"Hf",
"W"
] | [
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72,
72,
72,
72,
72,
72,
72,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 24 | 2 | [
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0.5,
0.5
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[
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0.75,
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[
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0,
0
],
[
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[
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[
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[
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[
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],
[
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... | {
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"c": 7.58884334564209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | HfW2 | hard_negative | false | null | 0 | 0 | -0.168783 | true | [
"metallic"
] | null |
mp-1400837 | [
"O",
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] | [
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24,
24,
24,
24,
24,
24,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
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[
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[
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[
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[
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"alpha": 90,
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"gamma": 90
} | 227 | CrO2 | general_inorganic | false | null | 0.2641 | 0.191387 | -1.856314 | false | [
"oxide"
] | null |
mp-1401 | [
"Zn",
"Zr"
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40,
40,
40,
40,
40,
40,
40,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24 | 2 | [
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0.75,
0.75
],
[
0.5,
0,
0
],
[
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0.25,
0.25
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[
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[
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[
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[
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[
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],
[
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... | {
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"c": 7.357080459594727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrZn2 | hard_negative | false | null | 0 | 0 | -0.368674 | true | [
"metallic"
] | null |
mp-1401382 | [
"O",
"Sn"
] | [
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50,
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50,
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50,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
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[
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[
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[
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0... | {
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"c": 9.046939849853516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SnO2 | general_inorganic | false | null | 1.8468 | 0.191472 | -1.91601 | false | [
"oxide"
] | null |
mp-1402 | [
"Ni",
"Sm"
] | [
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62,
62,
62,
62,
62,
62,
62,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
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[
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[
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[
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[
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[
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[
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],
[
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... | {
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"c": 7.183939456939697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SmNi2 | hard_negative | false | null | 0 | 0 | -0.363136 | true | [
"metallic"
] | null |
mp-1404610 | [
"S",
"Fe"
] | [
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26,
26,
26,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
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[
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[
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[
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0.875
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[
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0... | {
"a": 9.297080039978027,
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"c": 9.297080039978027,
"alpha": 90,
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"gamma": 90
} | 227 | FeS2 | hard_negative | false | null | 0 | 0.251172 | -0.596305 | true | [
"sulfide",
"metallic"
] | null |
mp-1405126 | [
"S",
"V"
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23,
23,
23,
23,
23,
23,
23,
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23,
23,
23,
23,
23,
23,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
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[
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[
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],
[
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],
[
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[
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],
[
0.625,
0.375,
0.875
],
[
0.125,
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0... | {
"a": 9.376680374145508,
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"c": 9.376680374145508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | VS2 | hard_negative | false | null | 0 | 0.088186 | -1.1128 | true | [
"sulfide",
"metallic"
] | null |
mp-1407236 | [
"S",
"Cr"
] | [
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
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],
[
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[
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],
[
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[
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[
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],
[
0.375,
0.625,
0.875
],
[
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0... | {
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"b": 9.559561729431152,
"c": 9.559561729431152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CrS2 | hard_negative | false | null | 0 | 0.201175 | -0.668013 | true | [
"sulfide",
"metallic"
] | null |
mp-1422 | [
"Gd",
"Pt"
] | [
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64,
64,
64,
64,
64,
64,
64,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
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0
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[
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[
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0,
0.5
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[
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[
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[
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[
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0,
0
],
[
0.25,
0.25,
0.75
],
[
0.875,
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0.875
... | {
"a": 7.681271553039551,
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"c": 7.681271553039551,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | GdPt2 | hard_negative | false | null | 0 | 0 | -1.095335 | true | [
"metallic"
] | null |
mp-1425 | [
"Ti",
"Cr"
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22,
22,
22,
22,
22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24 | 2 | [
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[
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[
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[
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[
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[
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[
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[
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],
[
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... | {
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"c": 6.826137542724609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TiCr2 | hard_negative | false | null | 0 | 0.083971 | 0.083971 | true | [
"metallic"
] | null |
mp-1437 | [
"Li",
"Cd"
] | [
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3,
3,
3,
3,
3,
3,
3,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
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0.25,
0.25
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[
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0
],
[
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0.75
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[
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[
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[
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[
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[
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0
],
[
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],
... | {
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"c": 6.6648406982421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LiCd | hard_negative | true | 8 | 0 | 0 | -0.27575 | true | [
"li",
"metallic"
] | null |
mp-1444811 | [
"S",
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] | [
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28,
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28,
28,
28,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
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],
[
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],
[
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],
[
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],
[
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],
[
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],
[
0.125,
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0.875
],
[
0.375,
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0... | {
"a": 9.384010314941406,
"b": 9.384010314941406,
"c": 9.384010314941406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NiS2 | hard_negative | false | null | 0 | 0.043764 | -0.547762 | true | [
"sulfide",
"metallic"
] | null |
mp-1444985 | [
"O",
"Bi"
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83,
83,
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83,
83,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
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[
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],
[
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],
[
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],
[
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],
[
0.375,
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],
[
0.375,
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0.875
],
[
0.125,
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0... | {
"a": 9.931045532226562,
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"c": 9.931045532226562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | BiO2 | hard_negative | false | null | 0 | 0.244699 | -1.215065 | true | [
"oxide",
"metallic"
] | null |
mp-1463 | [
"La",
"Ir"
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
... | {
"a": 7.709490776062012,
"b": 7.709490776062012,
"c": 7.709490776062012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LaIr2 | hard_negative | false | null | 0 | 0 | -0.738307 | true | [
"metallic"
] | null |
mp-1495 | [
"Er",
"Ir"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.125,
0.875
... | {
"a": 7.505026817321777,
"b": 7.505026817321777,
"c": 7.505026817321777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ErIr2 | hard_negative | false | null | 0 | 0 | -0.842437 | true | [
"metallic"
] | null |
mp-1532 | [
"Ni",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
... | {
"a": 7.067142486572266,
"b": 7.067142486572266,
"c": 7.067142486572266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NpNi2 | hard_negative | false | null | 0 | 0 | -0.198391 | true | [
"metallic"
] | null |
mp-1558 | [
"Sr",
"Pd"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.375,
0.625,
0.875
... | {
"a": 7.871249675750732,
"b": 7.871249675750732,
"c": 7.871249675750732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SrPd2 | hard_negative | false | null | 0 | 0 | -0.634736 | true | [
"metallic"
] | null |
mp-1564 | [
"Na",
"Tl"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
81,
81,
81,
81,
81,
81,
81,
81
] | 16 | 2 | [
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0... | {
"a": 7.478704929351807,
"b": 7.478704929351807,
"c": 7.478704929351807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NaTl | hard_negative | false | null | 0 | 0 | -0.166129 | true | [
"metallic"
] | null |
mp-1570 | [
"Fe",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.625,
0.125,
0.125
... | {
"a": 7.349178791046143,
"b": 7.349178791046143,
"c": 7.349178791046143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YFe2 | hard_negative | false | null | 0 | 0 | -0.048231 | true | [
"metallic"
] | null |
mp-1576 | [
"Ni",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.625,
0.125,
0.125
... | {
"a": 7.027590274810791,
"b": 7.027590274810791,
"c": 7.027590274810791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TmNi2 | hard_negative | false | null | 0 | 0 | -0.495198 | true | [
"metallic"
] | null |
mp-1584 | [
"Yb",
"Ir"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.875,
0.375
... | {
"a": 7.478461742401123,
"b": 7.478461742401123,
"c": 7.478461742401123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YbIr2 | hard_negative | false | null | 0 | 0 | -0.943965 | true | [
"metallic"
] | null |
mp-16031 | [
"N",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56 | 2 | [
[
0.375,
0.875,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.625,
0.375
],
... | {
"a": 9.048014640808105,
"b": 9.048014640808105,
"c": 9.048014640808105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Sn3N4 | general_inorganic | false | null | 0.2344 | 0.052328 | 0.052328 | false | null | null |
mp-16228 | [
"S",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.625,
0.125
... | {
"a": 7.829433917999268,
"b": 7.829433917999268,
"c": 7.829433917999268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YS2 | hard_negative | false | null | 0 | 1.589453 | -0.396086 | true | [
"sulfide",
"metallic"
] | null |
mp-16328 | [
"S",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.875,
0.625
... | {
"a": 7.800519943237305,
"b": 7.800519943237305,
"c": 7.800519943237305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | DyS2 | hard_negative | false | null | 0 | 1.613624 | -0.369487 | true | [
"sulfide",
"metallic"
] | null |
mp-16331 | [
"S",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.375,
0.875,
0.125
... | {
"a": 7.773169994354248,
"b": 7.773169994354248,
"c": 7.773169994354248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ErS2 | hard_negative | false | null | 0 | 1.697203 | -0.274622 | true | [
"sulfide",
"metallic"
] | null |
mp-16378 | [
"S",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.875,
0.625
... | {
"a": 7.786749839782715,
"b": 7.786749839782715,
"c": 7.786749839782715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | HoS2 | hard_negative | false | null | 0 | 1.629207 | -0.351135 | true | [
"sulfide",
"metallic"
] | null |
mp-1638 | [
"Al",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.125,
0.125
... | {
"a": 8.25749397277832,
"b": 8.25749397277832,
"c": 8.25749397277832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SrAl2 | hard_negative | false | null | 0 | 0.013572 | -0.271504 | true | [
"metallic"
] | null |
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