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, 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, 26, 26, 26, 26, 26, 26, 26, 26 ]
40
2
[ [ 0.38496100902557373, 0.8849610090255737, 0.38496100902557373 ], [ 0.6150389909744263, 0.11503899842500687, 0.38496100902557373 ], [ 0.11503899842500687, 0.8849610090255737, 0.11503899842500687 ], [ 0.13496099412441254, 0.13496099412441254, 0.365038990974...
{ "a": 10.426145553588867, "b": 10.426145553588867, "c": 10.426145553588867, "alpha": 90, "beta": 90, "gamma": 90 }
227
Er4Fe
hard_negative
false
null
0
0.462548
0.426285
true
[ "metallic" ]
null
mp-1213035
[ "Co", "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, 27, 27, 27, 27, 27, 27, 27, 27 ]
40
2
[ [ 0.3855150043964386, 0.8855149745941162, 0.3855150043964386 ], [ 0.6144850254058838, 0.114485003054142, 0.3855150043964386 ], [ 0.114485003054142, 0.8855149745941162, 0.114485003054142 ], [ 0.1355150043964386, 0.1355150043964386, 0.3644849956035614 ], ...
{ "a": 10.463179588317871, "b": 10.463179588317871, "c": 10.463179588317871, "alpha": 90, "beta": 90, "gamma": 90 }
227
Er4Co
hard_negative
false
null
0
0.443967
0.304478
true
[ "metallic" ]
null
mp-1213096
[ "Ni", "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, 28, 28, 28, 28, 28, 28, 28, 28 ]
40
2
[ [ 0.3874489963054657, 0.8874490261077881, 0.3874489963054657 ], [ 0.6125509738922119, 0.1125510036945343, 0.3874489963054657 ], [ 0.1125510036945343, 0.8874490261077881, 0.1125510036945343 ], [ 0.1374489963054657, 0.1374489963054657, 0.3625510036945343 ]...
{ "a": 10.51172161102295, "b": 10.51172161102295, "c": 10.51172161102295, "alpha": 90, "beta": 90, "gamma": 90 }
227
Er4Ni
hard_negative
false
null
0
0.448431
0.23597
true
[ "metallic" ]
null
mp-1213098
[ "Co", "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, 27, 27, 27, 27, 27, 27, 27, 27 ]
40
2
[ [ 0.3859570026397705, 0.8859570026397705, 0.3859570026397705 ], [ 0.6140429973602295, 0.11404299736022949, 0.3859570026397705 ], [ 0.11404299736022949, 0.8859570026397705, 0.11404299736022949 ], [ 0.1359570026397705, 0.1359570026397705, 0.3640429973602295 ...
{ "a": 10.45928955078125, "b": 10.45928955078125, "c": 10.45928955078125, "alpha": 90, "beta": 90, "gamma": 90 }
227
Dy4Co
hard_negative
false
null
0
0.429201
0.315219
true
[ "metallic" ]
null
mp-1213212
[ "Eu", "Pt" ]
[ 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, 78, 78, 78, 78, 78, 78, 78, 78 ]
40
2
[ [ 0.38239699602127075, 0.8823969960212708, 0.8823969960212708 ], [ 0.11760299652814865, 0.11760299652814865, 0.38239699602127075 ], [ 0.11760299652814865, 0.8823969960212708, 0.6176030039787292 ], [ 0.13239699602127075, 0.13239699602127075, 0.8676030039787...
{ "a": 12.137011528015137, "b": 12.137011528015137, "c": 12.137011528015137, "alpha": 90, "beta": 90, "gamma": 90 }
227
Eu4Pt
hard_negative
false
null
0
0.353808
-0.124952
true
[ "metallic" ]
null
mp-1213216
[ "Mn", "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, 25, 25, 25, 25, 25, 25, 25, 25 ]
40
2
[ [ 0.3852120041847229, 0.8852120041847229, 0.3852120041847229 ], [ 0.6147879958152771, 0.1147880032658577, 0.3852120041847229 ], [ 0.1147880032658577, 0.8852120041847229, 0.1147880032658577 ], [ 0.1352120041847229, 0.1352120041847229, 0.3647879958152771 ]...
{ "a": 10.55042552947998, "b": 10.55042552947998, "c": 10.55042552947998, "alpha": 90, "beta": 90, "gamma": 90 }
227
Dy4Mn
hard_negative
false
null
0
0.552428
0.538692
true
[ "metallic" ]
null
mp-1213233
[ "Ni", "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, 28, 28, 28, 28, 28, 28, 28, 28 ]
40
2
[ [ 0.3872640132904053, 0.8872640132904053, 0.3872640132904053 ], [ 0.6127359867095947, 0.11273600161075592, 0.3872640132904053 ], [ 0.11273600161075592, 0.8872640132904053, 0.11273600161075592 ], [ 0.13726399838924408, 0.13726399838924408, 0.362735986709594...
{ "a": 10.588086128234863, "b": 10.588086128234863, "c": 10.588086128234863, "alpha": 90, "beta": 90, "gamma": 90 }
227
Dy4Ni
hard_negative
false
null
0
0.428508
0.249088
true
[ "metallic" ]
null
mp-1213260
[ "Fe", "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, 26, 26, 26, 26, 26, 26, 26, 26 ]
40
2
[ [ 0.3844889998435974, 0.8844889998435974, 0.3844889998435974 ], [ 0.6155110001564026, 0.11551100015640259, 0.3844889998435974 ], [ 0.11551100015640259, 0.8844889998435974, 0.11551100015640259 ], [ 0.1344889998435974, 0.1344889998435974, 0.3655110001564026 ...
{ "a": 10.561705589294434, "b": 10.561705589294434, "c": 10.561705589294434, "alpha": 90, "beta": 90, "gamma": 90 }
227
Dy4Fe
hard_negative
false
null
0
0.453118
0.430636
true
[ "metallic" ]
null
mp-1213330
[ "Al", "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, 13, 13, 13, 13, 13, 13, 13, 13 ]
40
2
[ [ 0.3912479877471924, 0.8912479877471924, 0.3912479877471924 ], [ 0.6087520122528076, 0.10875199735164642, 0.3912479877471924 ], [ 0.10875199735164642, 0.8912479877471924, 0.10875199735164642 ], [ 0.14124800264835358, 0.14124800264835358, 0.358752012252807...
{ "a": 12.207200050354004, "b": 12.207200050354004, "c": 12.207200050354004, "alpha": 90, "beta": 90, "gamma": 90 }
227
Eu4Al
hard_negative
false
null
0
0.449152
0.307242
true
[ "metallic" ]
null
mp-1213370
[ "Ga", "Ru" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44 ]
48
2
[ [ 0.1066463366150856, 0.393353670835495, 0.6066463589668274 ], [ 0.8933536410331726, 0.6066463589668274, 0.6066463589668274 ], [ 0.393353670835495, 0.393353670835495, 0.8933536410331726 ], [ 0.6433536410331726, 0.356646329164505, 0.6433536410331726 ], ...
{ "a": 9.295906066894531, "b": 9.295906066894531, "c": 9.295906066894531, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ga2Ru
hard_negative
false
null
0
0.405553
-0.038028
true
[ "metallic" ]
null
mp-1213373
[ "Pd", "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, 46, 46, 46, 46, 46, 46, 46, 46 ]
40
2
[ [ 0.38429999351501465, 0.8842999935150146, 0.8842999935150146 ], [ 0.11569999903440475, 0.11569999903440475, 0.38429999351501465 ], [ 0.11569999903440475, 0.8842999935150146, 0.6157000064849854 ], [ 0.13429999351501465, 0.13429999351501465, 0.8657000064849...
{ "a": 11.978774070739746, "b": 11.978774070739746, "c": 11.978774070739746, "alpha": 90, "beta": 90, "gamma": 90 }
227
Eu4Pd
hard_negative
false
null
0
0.31884
-0.014418
true
[ "metallic" ]
null
mp-1213461
[ "Ni", "La" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 28, 28, 28, 28, 28, 28, 28, 28 ]
40
2
[ [ 0.3853349983692169, 0.8853350281715393, 0.8853350281715393 ], [ 0.11466500163078308, 0.11466500163078308, 0.3853349983692169 ], [ 0.11466500163078308, 0.8853350281715393, 0.6146649718284607 ], [ 0.13533499836921692, 0.13533499836921692, 0.864664971828460...
{ "a": 11.23758602142334, "b": 11.23758602142334, "c": 11.23758602142334, "alpha": 90, "beta": 90, "gamma": 90 }
227
La4Ni
hard_negative
false
null
0
0.295813
0.144857
true
[ "metallic" ]
null
mp-1213581
[ "Fe", "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, 26, 26, 26, 26, 26, 26, 26, 26 ]
40
2
[ [ 0.38489198684692383, 0.8848919868469238, 0.38489198684692383 ], [ 0.6151080131530762, 0.11510799825191498, 0.38489198684692383 ], [ 0.11510799825191498, 0.8848919868469238, 0.11510799825191498 ], [ 0.13489200174808502, 0.13489200174808502, 0.365108013153...
{ "a": 10.384721755981445, "b": 10.384721755981445, "c": 10.384721755981445, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ho4Fe
hard_negative
false
null
0
0.465874
0.437493
true
[ "metallic" ]
null
mp-1213934
[ "Ce", "Pt" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 78, 78, 78, 78, 78, 78, 78, 78 ]
40
2
[ [ 0.39146101474761963, 0.8914610147476196, 0.8914610147476196 ], [ 0.10853900015354156, 0.10853900015354156, 0.39146101474761963 ], [ 0.10853900015354156, 0.8914610147476196, 0.6085389852523804 ], [ 0.14146099984645844, 0.14146099984645844, 0.8585389852523...
{ "a": 11.003412246704102, "b": 11.003412246704102, "c": 11.003412246704102, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ce4Pt
hard_negative
false
null
0
0.521328
0.027892
true
[ "metallic" ]
null
mp-1213958
[ "Fe", "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, 58, 58, 58, 58, 58, 58, 58, 58, 26, 26, 26, 26, 26, 26, 26, 26 ]
40
2
[ [ 0.38577699661254883, 0.8857769966125488, 0.38577699661254883 ], [ 0.6142230033874512, 0.11422300338745117, 0.38577699661254883 ], [ 0.11422300338745117, 0.8857769966125488, 0.11422300338745117 ], [ 0.13577699661254883, 0.13577699661254883, 0.364223003387...
{ "a": 10.227463722229004, "b": 10.227463722229004, "c": 10.227463722229004, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ce4Fe
hard_negative
false
null
0
0.347717
0.323613
true
[ "metallic" ]
null
mp-1213963
[ "Ce", "Os" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 76, 76, 76, 76, 76, 76, 76, 76 ]
40
2
[ [ 0.3900130093097687, 0.8900129795074463, 0.8900129795074463 ], [ 0.10998699814081192, 0.10998699814081192, 0.3900130093097687 ], [ 0.10998699814081192, 0.8900129795074463, 0.6099870204925537 ], [ 0.14001299440860748, 0.14001299440860748, 0.859987020492553...
{ "a": 10.729915618896484, "b": 10.729915618896484, "c": 10.729915618896484, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ce4Os
hard_negative
false
null
0
0.476757
0.375669
true
[ "metallic" ]
null
mp-1214027
[ "Ru", "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, 58, 58, 58, 58, 58, 58, 58, 58, 44, 44, 44, 44, 44, 44, 44, 44 ]
40
2
[ [ 0.3922309875488281, 0.8922309875488281, 0.8922309875488281 ], [ 0.10776899755001068, 0.10776899755001068, 0.3922309875488281 ], [ 0.10776899755001068, 0.8922309875488281, 0.6077690124511719 ], [ 0.14223100244998932, 0.14223100244998932, 0.857769012451171...
{ "a": 10.447999954223633, "b": 10.447999954223633, "c": 10.447999954223633, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ce4Ru
hard_negative
false
null
0
0.424041
0.242875
true
[ "metallic" ]
null
mp-1214044
[ "Al", "Ca" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 13, 13, 13, 13, 13, 13, 13, 13 ]
40
2
[ [ 0.3900449872016907, 0.8900449872016907, 0.8900449872016907 ], [ 0.10995499789714813, 0.10995499789714813, 0.3900449872016907 ], [ 0.10995499789714813, 0.8900449872016907, 0.6099550127983093 ], [ 0.14004500210285187, 0.14004500210285187, 0.859955012798309...
{ "a": 12.03968620300293, "b": 12.03968620300293, "c": 12.03968620300293, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ca4Al
hard_negative
false
null
0
0.453526
0.324382
true
[ "metallic" ]
null
mp-1214048
[ "Ca", "Pd" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 46, 46, 46, 46, 46, 46, 46, 46 ]
40
2
[ [ 0.3841190040111542, 0.8841189742088318, 0.3841190040111542 ], [ 0.6158810257911682, 0.11588100343942642, 0.3841190040111542 ], [ 0.11588100343942642, 0.8841189742088318, 0.11588100343942642 ], [ 0.13411900401115417, 0.13411900401115417, 0.365880995988845...
{ "a": 11.673274040222168, "b": 11.673274040222168, "c": 11.673274040222168, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ca4Pd
hard_negative
false
null
0
0.31595
-0.018474
true
[ "metallic" ]
null
mp-1214053
[ "Ca", "Ir" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 77, 77, 77, 77, 77, 77, 77, 77 ]
40
2
[ [ 0.37953099608421326, 0.8795310258865356, 0.8795310258865356 ], [ 0.12046899646520615, 0.12046899646520615, 0.37953099608421326 ], [ 0.12046899646520615, 0.8795310258865356, 0.6204689741134644 ], [ 0.12953099608421326, 0.12953099608421326, 0.8704689741134...
{ "a": 11.634561538696289, "b": 11.634561538696289, "c": 11.634561538696289, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ca4Ir
hard_negative
false
null
0
0.385404
0.128385
true
[ "metallic" ]
null
mp-1214055
[ "Ca", "Rh" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 45, 45, 45, 45, 45, 45, 45, 45 ]
40
2
[ [ 0.3806079924106598, 0.8806080222129822, 0.3806079924106598 ], [ 0.6193919777870178, 0.11939200013875961, 0.3806079924106598 ], [ 0.11939200013875961, 0.8806080222129822, 0.11939200013875961 ], [ 0.13060800731182098, 0.13060800731182098, 0.369392007589340...
{ "a": 11.51901626586914, "b": 11.51901626586914, "c": 11.51901626586914, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ca4Rh
hard_negative
false
null
0
0.308357
0.082906
true
[ "metallic" ]
null
mp-1214057
[ "Ca", "Pt" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 78, 78, 78, 78, 78, 78, 78, 78 ]
40
2
[ [ 0.3833630084991455, 0.8833630084991455, 0.8833630084991455 ], [ 0.11663699895143509, 0.11663699895143509, 0.3833630084991455 ], [ 0.11663699895143509, 0.8833630084991455, 0.6166369915008545 ], [ 0.13336299359798431, 0.13336299359798431, 0.866636991500854...
{ "a": 11.660834312438965, "b": 11.660834312438965, "c": 11.660834312438965, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ca4Pt
hard_negative
false
null
0
0.340245
-0.17525
true
[ "metallic" ]
null
mp-1214097
[ "Mg", "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, 58, 58, 58, 58, 58, 58, 58, 58, 12, 12, 12, 12, 12, 12, 12, 12 ]
40
2
[ [ 0.4087739884853363, 0.9087740182876587, 0.4087739884853363 ], [ 0.5912259817123413, 0.0912259966135025, 0.4087739884853363 ], [ 0.0912259966135025, 0.9087740182876587, 0.0912259966135025 ], [ 0.1587740033864975, 0.1587740033864975, 0.3412260115146637 ]...
{ "a": 10.97772216796875, "b": 10.97772216796875, "c": 10.97772216796875, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ce4Mg
hard_negative
false
null
0
0.68789
0.673333
true
[ "metallic" ]
null
mp-1214129
[ "Ca", "Ni" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 28, 28, 28, 28, 28, 28, 28, 28 ]
40
2
[ [ 0.37958499789237976, 0.8795850276947021, 0.37958499789237976 ], [ 0.6204149723052979, 0.12041500210762024, 0.37958499789237976 ], [ 0.12041500210762024, 0.8795850276947021, 0.12041500210762024 ], [ 0.12958499789237976, 0.12958499789237976, 0.370415002107...
{ "a": 11.365983963012695, "b": 11.365983963012695, "c": 11.365983963012695, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ca4Ni
hard_negative
false
null
0
0.274082
0.217337
true
[ "metallic" ]
null
mp-1214182
[ "Au", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 79, 79, 79, 79, 79, 79, 79, 79 ]
40
2
[ [ 0.3982059955596924, 0.8982059955596924, 0.3982059955596924 ], [ 0.6017940044403076, 0.10179399698972702, 0.3982059955596924 ], [ 0.10179399698972702, 0.8982059955596924, 0.10179399698972702 ], [ 0.14820599555969238, 0.14820599555969238, 0.351794004440307...
{ "a": 11.088930130004883, "b": 11.088930130004883, "c": 11.088930130004883, "alpha": 90, "beta": 90, "gamma": 90 }
227
Bi4Au
hard_negative
false
null
0
0.260181
0.260181
true
[ "metallic" ]
null
mp-1214184
[ "Be", "Ag" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
40
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.38970398902893066, 0.889...
{ "a": 9.050532341003418, "b": 9.050532341003418, "c": 9.050532341003418, "alpha": 90, "beta": 90, "gamma": 90 }
227
BeAg4
hard_negative
false
null
0
0.50547
0.50547
true
[ "metallic" ]
null
mp-1214226
[ "Be", "Nb" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41 ]
40
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.3904170095920563, 0.8904...
{ "a": 9.063340187072754, "b": 9.063340187072754, "c": 9.063340187072754, "alpha": 90, "beta": 90, "gamma": 90 }
227
BeNb4
hard_negative
false
null
0
1.099145
1.031707
true
[ "metallic" ]
null
mp-1214244
[ "Ni", "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, 58, 58, 58, 58, 58, 58, 58, 58, 28, 28, 28, 28, 28, 28, 28, 28 ]
40
2
[ [ 0.39206698536872864, 0.892067015171051, 0.39206698536872864 ], [ 0.607932984828949, 0.10793299973011017, 0.39206698536872864 ], [ 0.10793299973011017, 0.892067015171051, 0.10793299973011017 ], [ 0.14206700026988983, 0.14206700026988983, 0.357933014631271...
{ "a": 10.240010261535645, "b": 10.240010261535645, "c": 10.240010261535645, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ce4Ni
hard_negative
false
null
0
0.412725
0.28775
true
[ "metallic" ]
null
mp-1214403
[ "Ba", "Pt" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 78, 78, 78, 78, 78, 78, 78, 78 ]
40
2
[ [ 0.37641799449920654, 0.8764179944992065, 0.37641799449920654 ], [ 0.6235820055007935, 0.12358199805021286, 0.37641799449920654 ], [ 0.12358199805021286, 0.8764179944992065, 0.12358199805021286 ], [ 0.12641799449920654, 0.12641799449920654, 0.373582005500...
{ "a": 13.571508407592773, "b": 13.571508407592773, "c": 13.571508407592773, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ba4Pt
hard_negative
false
null
0
0.111554
-0.188031
true
[ "metallic" ]
null
mp-1214412
[ "Rh", "Ba" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 45, 45, 45, 45, 45, 45, 45, 45 ]
40
2
[ [ 0.3761259913444519, 0.8761259913444519, 0.8761259913444519 ], [ 0.1238740012049675, 0.1238740012049675, 0.3761259913444519 ], [ 0.1238740012049675, 0.8761259913444519, 0.6238740086555481 ], [ 0.1261260062456131, 0.1261260062456131, 0.8738740086555481 ]...
{ "a": 13.168334007263184, "b": 13.168334007263184, "c": 13.168334007263184, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ba4Rh
hard_negative
false
null
0
0.070868
0.043603
true
[ "metallic" ]
null
mp-1214438
[ "Pd", "Ba" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 46, 46, 46, 46, 46, 46, 46, 46 ]
40
2
[ [ 0.3785429894924164, 0.8785430192947388, 0.3785429894924164 ], [ 0.6214569807052612, 0.12145700305700302, 0.3785429894924164 ], [ 0.12145700305700302, 0.8785430192947388, 0.12145700305700302 ], [ 0.12854300439357758, 0.12854300439357758, 0.371457010507583...
{ "a": 13.404693603515625, "b": 13.404693603515625, "c": 13.404693603515625, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ba4Pd
hard_negative
false
null
0.0605
0.155717
-0.063963
false
null
null
mp-1214528
[ "Al", "Ba" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 13, 13, 13, 13, 13, 13, 13, 13 ]
40
2
[ [ 0.38629499077796936, 0.8862950205802917, 0.38629499077796936 ], [ 0.6137049794197083, 0.11370500177145004, 0.38629499077796936 ], [ 0.11370500177145004, 0.8862950205802917, 0.11370500177145004 ], [ 0.13629500567913055, 0.13629500567913055, 0.363705009222...
{ "a": 13.530057907104492, "b": 13.530057907104492, "c": 13.530057907104492, "alpha": 90, "beta": 90, "gamma": 90 }
227
Ba4Al
hard_negative
false
null
0
0.383268
0.303418
true
[ "metallic" ]
null
mp-1214891
[ "H", "Al" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, ...
104
2
[ [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.8068749904632568, 0.0245...
{ "a": 10.80422592163086, "b": 10.80422592163086, "c": 10.80422592163086, "alpha": 90, "beta": 90, "gamma": 90 }
227
AlH12
hard_negative
false
null
0
0.12337
0.100714
true
[ "metallic" ]
null
mp-1215144
[ "O", "As" ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 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, ...
128
2
[ [ 0.2274109423160553, 0.7274109721183777, 0.7274109721183777 ], [ 0.2725890576839447, 0.7725890278816223, 0.7274109721183777 ], [ 0.2725890576839447, 0.7274109721183777, 0.7725890278816223 ], [ 0.4774109423160553, 0.9774109721183777, 0.5225890278816223 ]...
{ "a": 38.406707763671875, "b": 38.406707763671875, "c": 38.406707763671875, "alpha": 90, "beta": 90, "gamma": 90 }
227
AsO3
general_inorganic
false
null
0.1506
3.167924
1.805103
false
[ "oxide" ]
null
mp-1222271
[ "Li", "Si" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
2
[ [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], ...
{ "a": 6.22121000289917, "b": 6.22121000289917, "c": 6.22121000289917, "alpha": 90, "beta": 90, "gamma": 90 }
227
LiSi
hard_negative
true
8
0
0.295931
0.121613
true
[ "li", "metallic" ]
null
mp-1232178
[ "S", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
24
2
[ [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.375, 0.375, 0.125 ...
{ "a": 7.954291343688965, "b": 7.954291343688965, "c": 7.954291343688965, "alpha": 90, "beta": 90, "gamma": 90 }
227
EuS2
hard_negative
false
null
0
0.97726
-0.687935
true
[ "sulfide", "metallic" ]
null
mp-1232267
[ "S", "Pm" ]
[ 61, 61, 61, 61, 61, 61, 61, 61, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
24
2
[ [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.375, 0.375, 0.125 ...
{ "a": 7.887503623962402, "b": 7.887503623962402, "c": 7.887503623962402, "alpha": 90, "beta": 90, "gamma": 90 }
227
PmS2
hard_negative
false
null
0
1.558818
-0.462604
true
[ "sulfide", "metallic" ]
null
mp-1232269
[ "S", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
24
2
[ [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.875, 0.875, 0.125 ...
{ "a": 7.878454208374023, "b": 7.878454208374023, "c": 7.878454208374023, "alpha": 90, "beta": 90, "gamma": 90 }
227
SmS2
hard_negative
false
null
0
1.58128
-0.489786
true
[ "sulfide", "metallic" ]
null
mp-1234
[ "Al", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
24
2
[ [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.125, 0.125, 0.125 ...
{ "a": 7.7123308181762695, "b": 7.7123308181762695, "c": 7.7123308181762695, "alpha": 90, "beta": 90, "gamma": 90 }
227
LuAl2
hard_negative
false
null
0
0
-0.55024
true
[ "metallic" ]
null
mp-12350
[ "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, 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, ...
96
2
[ [ 0.564582347869873, 0.935417652130127, 0.43541765213012695 ], [ 0.18541766703128815, 0.18541766703128815, 0.18541766703128815 ], [ 0.31458234786987305, 0.31458234786987305, 0.18541766703128815 ], [ 0.31458234786987305, 0.18541766703128815, 0.3145823478698...
{ "a": 15.292466163635254, "b": 15.292466163635254, "c": 15.292466163635254, "alpha": 90, "beta": 90, "gamma": 90 }
227
SiO2
general_inorganic
false
null
6.2206
0.139663
-3.133168
false
[ "oxide", "silicate" ]
null
mp-1247741
[ "Na", "Ba" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 11, 11, 11, 11, 11, ...
96
2
[ [ 0.09237682074308395, 0.9076231718063354, 0.5923768281936646 ], [ 0.15762317180633545, 0.15762317180633545, 0.8423768281936646 ], [ 0.40762317180633545, 0.9076231718063354, 0.9076231718063354 ], [ 0.34237682819366455, 0.15762317180633545, 0.65762317180633...
{ "a": 17.83673858642578, "b": 17.83673858642578, "c": 17.83673858642578, "alpha": 90, "beta": 90, "gamma": 90 }
227
BaNa
hard_negative
false
null
0
0.185963
0.174563
true
[ "metallic" ]
null
mp-1294
[ "Co", "Y" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
24
2
[ [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.875, 0.875, 0.125 ...
{ "a": 7.1731696128845215, "b": 7.1731696128845215, "c": 7.1731696128845215, "alpha": 90, "beta": 90, "gamma": 90 }
227
YCo2
hard_negative
false
null
0
0
-0.145965
true
[ "metallic" ]
null
mp-1307
[ "Li", "Ga" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 31, 31, 31, 31, 31, 31, 31, 31 ]
16
2
[ [ 0, 0, 0 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ ...
{ "a": 6.1618266105651855, "b": 6.1618266105651855, "c": 6.1618266105651855, "alpha": 90, "beta": 90, "gamma": 90 }
227
LiGa
hard_negative
true
8
0
0
-0.379873
true
[ "li", "metallic" ]
null
mp-1310
[ "Rh", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
24
2
[ [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.875, 0.125, 0.875 ...
{ "a": 7.503421783447266, "b": 7.503421783447266, "c": 7.503421783447266, "alpha": 90, "beta": 90, "gamma": 90 }
227
TbRh2
hard_negative
false
null
0
0
-0.735709
true
[ "metallic" ]
null
mp-1328
[ "Sr", "Rh" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
24
2
[ [ 0.25, 0.75, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0, 0.5 ], [ 0.375, 0.125, 0.875 ...
{ "a": 7.703990459442139, "b": 7.703990459442139, "c": 7.703990459442139, "alpha": 90, "beta": 90, "gamma": 90 }
227
SrRh2
hard_negative
false
null
0
0
-0.255014
true
[ "metallic" ]
null
mp-1343
[ "Ni", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
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, 0.375, 0.125 ...
{ "a": 7.250009059906006, "b": 7.250009059906006, "c": 7.250009059906006, "alpha": 90, "beta": 90, "gamma": 90 }
227
NdNi2
hard_negative
false
null
0
0.002746
-0.310362
true
[ "metallic" ]
null
mp-1349
[ "Sr", "Pt" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
24
2
[ [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.875, 0.125, 0.875 ...
{ "a": 7.830548286437988, "b": 7.830548286437988, "c": 7.830548286437988, "alpha": 90, "beta": 90, "gamma": 90 }
227
SrPt2
hard_negative
false
null
0
0
-0.934932
true
[ "metallic" ]
null
mp-1358
[ "Dy", "Ir" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]
24
2
[ [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.875, 0.625, 0.375 ...
{ "a": 7.535505771636963, "b": 7.535505771636963, "c": 7.535505771636963, "alpha": 90, "beta": 90, "gamma": 90 }
227
DyIr2
hard_negative
false
null
0
0
-0.82446
true
[ "metallic" ]
null
mp-1383
[ "Co", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
24
2
[ [ 0.5, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.625, 0.125, 0.125 ...
{ "a": 6.881906509399414, "b": 6.881906509399414, "c": 6.881906509399414, "alpha": 90, "beta": 90, "gamma": 90 }
227
UCo2
hard_negative
false
null
0
0
-0.109017
true
[ "metallic" ]
null
mp-1386044
[ "S", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
48
2
[ [ 0.875, 0.375, 0.125 ], [ 0.875, 0.625, 0.875 ], [ 0.125, 0.375, 0.875 ], [ 0.125, 0.625, 0.125 ], [ 0.875, 0.875, 0.625 ], [ 0.875, 0.125, 0.375 ], [ 0.125, 0.875, 0.375 ], [ 0.125, 0.125, 0...
{ "a": 9.626543998718262, "b": 9.626543998718262, "c": 9.626543998718262, "alpha": 90, "beta": 90, "gamma": 90 }
227
MnS2
hard_negative
false
null
0
0.00157
-0.797934
true
[ "sulfide", "metallic" ]
null
mp-13866
[ "O", "Sb" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 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, ...
96
2
[ [ 0.875, 0.875, 0.125 ], [ 0.375, 0.125, 0.375 ], [ 0.625, 0.875, 0.375 ], [ 0.125, 0.125, 0.125 ], [ 0.375, 0.875, 0.125 ], [ 0.375, 0.625, 0.375 ], [ 0.125, 0.875, 0.375 ], [ 0.125, 0.625, 0...
{ "a": 10.586039543151855, "b": 10.586039543151855, "c": 10.586039543151855, "alpha": 90, "beta": 90, "gamma": 90 }
227
SbO2
general_inorganic
false
null
0.434
0.341321
-1.497686
false
[ "oxide" ]
null
mp-1388
[ "Rh", "Dy" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
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, 0.375, 0.125 ...
{ "a": 7.487215042114258, "b": 7.487215042114258, "c": 7.487215042114258, "alpha": 90, "beta": 90, "gamma": 90 }
227
DyRh2
hard_negative
false
null
0
0
-0.741255
true
[ "metallic" ]
null
mp-1388164
[ "O", "Sb" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 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 ]
48
2
[ [ 0.125, 0.625, 0.125 ], [ 0.375, 0.875, 0.125 ], [ 0.375, 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...
{ "a": 9.496312141418457, "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" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 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, 34, 34, 34 ]
48
2
[ [ 0.125, 0.125, 0.125 ], [ 0.625, 0.875, 0.375 ], [ 0.375, 0.125, 0.375 ], [ 0.875, 0.875, 0.125 ], [ 0.125, 0.625, 0.625 ], [ 0.625, 0.375, 0.875 ], [ 0.375, 0.625, 0.875 ], [ 0.875, 0.375, 0...
{ "a": 9.70810604095459, "b": 9.70810604095459, "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" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
48
2
[ [ 0.375, 0.875, 0.125 ], [ 0.375, 0.625, 0.375 ], [ 0.125, 0.875, 0.375 ], [ 0.125, 0.625, 0.125 ], [ 0.375, 0.375, 0.625 ], [ 0.375, 0.125, 0.875 ], [ 0.125, 0.375, 0.875 ], [ 0.125, 0.125, 0...
{ "a": 9.309891700744629, "b": 9.309891700744629, "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" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 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, 34, 34, 34 ]
48
2
[ [ 0.875, 0.375, 0.625 ], [ 0.875, 0.625, 0.375 ], [ 0.125, 0.625, 0.625 ], [ 0.125, 0.375, 0.375 ], [ 0.875, 0.875, 0.125 ], [ 0.875, 0.125, 0.875 ], [ 0.125, 0.125, 0.125 ], [ 0.125, 0.875, 0...
{ "a": 10.057953834533691, "b": 10.057953834533691, "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" ]
[ 72, 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
[ [ 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": 7.58884334564209, "b": 7.58884334564209, "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", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 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 ]
48
2
[ [ 0.125, 0.625, 0.125 ], [ 0.375, 0.875, 0.125 ], [ 0.125, 0.875, 0.375 ], [ 0.375, 0.625, 0.375 ], [ 0.125, 0.125, 0.625 ], [ 0.375, 0.375, 0.625 ], [ 0.125, 0.375, 0.875 ], [ 0.375, 0.125, 0...
{ "a": 8.373014450073242, "b": 8.373014450073242, "c": 8.373014450073242, "alpha": 90, "beta": 90, "gamma": 90 }
227
CrO2
general_inorganic
false
null
0.2641
0.191387
-1.856314
false
[ "oxide" ]
null
mp-1401
[ "Zn", "Zr" ]
[ 40, 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
[ [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.875, 0.125, 0.875 ...
{ "a": 7.357080459594727, "b": 7.357080459594727, "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" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 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 ]
48
2
[ [ 0.875, 0.875, 0.125 ], [ 0.625, 0.875, 0.375 ], [ 0.375, 0.125, 0.375 ], [ 0.125, 0.125, 0.125 ], [ 0.875, 0.375, 0.625 ], [ 0.625, 0.375, 0.875 ], [ 0.375, 0.625, 0.875 ], [ 0.125, 0.625, 0...
{ "a": 9.046939849853516, "b": 9.046939849853516, "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" ]
[ 62, 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
[ [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.875, 0.125, 0.875 ...
{ "a": 7.183939456939697, "b": 7.183939456939697, "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" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
48
2
[ [ 0.375, 0.875, 0.125 ], [ 0.375, 0.625, 0.375 ], [ 0.125, 0.875, 0.375 ], [ 0.125, 0.625, 0.125 ], [ 0.375, 0.375, 0.625 ], [ 0.375, 0.125, 0.875 ], [ 0.125, 0.375, 0.875 ], [ 0.125, 0.125, 0...
{ "a": 9.297080039978027, "b": 9.297080039978027, "c": 9.297080039978027, "alpha": 90, "beta": 90, "gamma": 90 }
227
FeS2
hard_negative
false
null
0
0.251172
-0.596305
true
[ "sulfide", "metallic" ]
null
mp-1405126
[ "S", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
48
2
[ [ 0.875, 0.875, 0.125 ], [ 0.375, 0.125, 0.375 ], [ 0.625, 0.875, 0.375 ], [ 0.125, 0.125, 0.125 ], [ 0.875, 0.375, 0.625 ], [ 0.375, 0.625, 0.875 ], [ 0.625, 0.375, 0.875 ], [ 0.125, 0.625, 0...
{ "a": 9.376680374145508, "b": 9.376680374145508, "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" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
48
2
[ [ 0.125, 0.125, 0.125 ], [ 0.875, 0.875, 0.125 ], [ 0.375, 0.125, 0.375 ], [ 0.625, 0.875, 0.375 ], [ 0.125, 0.625, 0.625 ], [ 0.875, 0.375, 0.625 ], [ 0.375, 0.625, 0.875 ], [ 0.625, 0.375, 0...
{ "a": 9.559561729431152, "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" ]
[ 64, 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
[ [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.875, 0.125, 0.875 ...
{ "a": 7.681271553039551, "b": 7.681271553039551, "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" ]
[ 22, 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
[ [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.625, 0.875, 0.375 ...
{ "a": 6.826137542724609, "b": 6.826137542724609, "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" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 48, 48, 48, 48, 48, 48, 48, 48 ]
16
2
[ [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], ...
{ "a": 6.6648406982421875, "b": 6.6648406982421875, "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", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
48
2
[ [ 0.125, 0.625, 0.125 ], [ 0.375, 0.625, 0.375 ], [ 0.125, 0.875, 0.375 ], [ 0.375, 0.875, 0.125 ], [ 0.125, 0.125, 0.625 ], [ 0.375, 0.125, 0.875 ], [ 0.125, 0.375, 0.875 ], [ 0.375, 0.375, 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" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 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 ]
48
2
[ [ 0.125, 0.625, 0.125 ], [ 0.375, 0.875, 0.125 ], [ 0.375, 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...
{ "a": 9.931045532226562, "b": 9.931045532226562, "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" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 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