position
listlengths
1
20
node_class
listlengths
1
20
unitcell
listlengths
3
3
labels
dict
[ [ 0.6666666666666666, 0.3333333333333333, 0 ], [ 0, 0, 0.5 ], [ 0.3333333333333333, 0.6666666666666666, 0.5 ] ]
[ 68, 29, 14 ]
[ [ 4.11342291, 0, 2.5187451001354456e-16 ], [ -2.0567123658543878, 3.5623282106867293, 2.5187451001354456e-16 ], [ 0, 0, 3.682807 ] ]
{ "object": { "material_id": "mp-1225494", "formation_energy_per_atom": -0.6141763866666672, "band_gap": 0, "pretty_formula": "ErCuSi", "e_above_hull": 0.0307779833333308, "elements": "['Cu', 'Er', 'Si']", "spacegroup.number": 187 } }
[ [ 0, 0, 0 ], [ 0.5, 0, 0.5 ], [ 0.601327, 0.669827, 0.256078 ], [ 0.101327, 0.330173, 0.243922 ], [ 0.898673, 0.669827, 0.756078 ], [ 0.398673, 0.330173, 0.743922 ], [ 0.324876, 0.697903, 0.094778 ], [ ...
[ 56, 56, 38, 38, 38, 38, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
[ [ 8.393095, 0, 5.139288463344827e-16 ], [ -4.2564382262768394e-16, 6.951291146541742, 3.344281859733028 ], [ 0, 0, 15.28962691 ] ]
{ "object": { "material_id": "mp-755954", "formation_energy_per_atom": -1.9411834170370368, "band_gap": 3.6181, "pretty_formula": "BaSr2I6", "e_above_hull": 0.0505027124999997, "elements": "['Ba', 'I', 'Sr']", "spacegroup.number": 14 } }
[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0, 0.5 ], [ 0.519609, 0.765231, 0.724439 ], [ 0.525673, 0.76722, 0.289501 ], [ 0.038648, 0.796794, 0.265767 ], [ 0....
[ 3, 25, 25, 27, 27, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 4.9855969858571, 0, -2.792221089762879 ], [ -3.2146809204398887, 4.765977121506688, 0.035210552283319 ], [ 0, 0, 5.77865894 ] ]
{ "object": { "material_id": "mp-1176681", "formation_energy_per_atom": -1.588803654553493, "band_gap": 1.1821000000000002, "pretty_formula": "LiMn2(CoO4)2", "e_above_hull": 0.0650345467307573, "elements": "['Co', 'Li', 'Mn', 'O']", "spacegroup.number": 2 } }
[ [ 0, 0.515348, 0.88506 ], [ 0.5, 0.996214, 0.138166 ], [ 0, 0.110619, 0.483941 ], [ 0, 0.001854, 0.990907 ], [ 0.5, 0.506065, 0.501926 ] ]
[ 47, 47, 47, 16, 53 ]
[ [ 4.876098, 0, 2.985748904014405e-16 ], [ -3.071386334294022e-16, 5.0159545371489, 0.20852252546034242 ], [ 0, 0, 5.05990265 ] ]
{ "object": { "material_id": "mp-674981", "formation_energy_per_atom": -0.2564776116250001, "band_gap": 0.2886000000000002, "pretty_formula": "Ag3SI", "e_above_hull": 0.0653361340000002, "elements": "['Ag', 'I', 'S']", "spacegroup.number": 6 } }
[ [ 0.374616, 0.375259, 0.875879 ], [ 0.87497, 0.875277, 0.374177 ], [ 0.125494, 0.124118, 0.625134 ], [ 0.624803, 0.625769, 0.124689 ], [ 0.999772, 0.999496, 0.00083 ], [ 0.500292, 0.500595, 0.499064 ], [ 0.749378, ...
[ 56, 56, 56, 38, 68, 68, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.715488853986747, 0, 1.6381758202593113 ], [ 2.5616823604171377, 5.117129015583976, 1.6438694448392994 ], [ 0, 0, 10.31584809 ] ]
{ "object": { "material_id": "mp-1228234", "formation_energy_per_atom": -3.087315589833333, "band_gap": 0.9889, "pretty_formula": "Ba3SrEr2(MoO6)2", "e_above_hull": 0, "elements": "['Ba', 'Er', 'Mo', 'O', 'Sr']", "spacegroup.number": 1 } }
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.799037, 0.200963, 0.200963 ], [ 0.200963, 0.200963, 0.799037 ], [ 0.200963, 0.799037, 0.799037 ], [ 0.200963, 0.7990...
[ 55, 55, 13, 81, 9, 9, 9, 9, 9, 9 ]
[ [ 5.637903580730657, 0, 3.255045150000001 ], [ 1.879301193576886, 5.315466471480754, 3.255045150000001 ], [ 0, 0, 6.5100903 ] ]
{ "object": { "material_id": "mp-1111952", "formation_energy_per_atom": -3.205640614419541, "band_gap": 5.6166, "pretty_formula": "Cs2AlTlF6", "e_above_hull": 0, "elements": "['Al', 'Cs', 'F', 'Tl']", "spacegroup.number": 225 } }
[ [ 0.75, 0.75, 0 ], [ 0.25, 0.25, 0 ], [ 0.809407, 0.309407, 0.118814 ], [ 0.309407, 0.190593, 0.5 ], [ 0.690593, 0.809407, 0.5 ], [ 0.190593, 0.690593, 0.881186 ], [ 0.25, 0.75, 0.5 ], [ 0.75, 0.2...
[ 19, 19, 19, 19, 19, 19, 34, 34, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9 ]
[ [ 6.578707028678166, 0, -4.312028639706818 ], [ -1.9198712050301538, 6.292335077320309, -4.312028639706818 ], [ 0, 0, 7.86593778 ] ]
{ "object": { "material_id": "mp-9405", "formation_energy_per_atom": -2.05229421598264, "band_gap": 3.9751, "pretty_formula": "K3SeO4F", "e_above_hull": 0.0068961275925918, "elements": "['F', 'K', 'O', 'Se']", "spacegroup.number": 140 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.251403, 0, 0.5 ], [ 0.748597, 0, 0.5 ], [ 0.5, 0.251403, 0 ], [ 0.5, 0.748597, 0 ], [ 0, 0.5, 0.251403 ], [ 0, 0.5, 0.748597 ], [ 0.241036, 0.24...
[ 11, 65, 46, 46, 46, 46, 46, 46, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.835133, 0, 3.5729884755245463e-16 ], [ -3.5729884755245463e-16, 5.835133, 3.5729884755245463e-16 ], [ 0, 0, 5.835133 ] ]
{ "object": { "material_id": "mp-1209956", "formation_energy_per_atom": -1.4451610647844824, "band_gap": 0.0606999999999997, "pretty_formula": "NaTb(Pd3O4)2", "e_above_hull": 0, "elements": "['Na', 'O', 'Pd', 'Tb']", "spacegroup.number": 200 } }
[ [ 0, 0, 0 ], [ 0.6666666666666666, 0.3333333333333333, 0 ], [ 0.499191, 0.998382, 0.5 ], [ 0.001618, 0.500809, 0.5 ], [ 0.499191, 0.500809, 0.5 ], [ 0.3333333333333333, 0.6666666666666666, 0 ] ]
[ 67, 29, 29, 29, 29, 28 ]
[ [ 4.95067361, 0, 3.031413295054886e-16 ], [ -2.475336415138788, 4.287409337191667, 3.031413295054886e-16 ], [ 0, 0, 4.054026 ] ]
{ "object": { "material_id": "mp-1223765", "formation_energy_per_atom": -0.2340585616666673, "band_gap": 0, "pretty_formula": "HoCu4Ni", "e_above_hull": 0, "elements": "['Cu', 'Ho', 'Ni']", "spacegroup.number": 187 } }
[ [ 0.777813, 0.5, 0.555625 ], [ 0.117049, 0.5, 0.234097 ], [ 0.49306, 0.5, 0.986119 ], [ 0.378783, 0.5, 0.757566 ], [ 0.992075, 0, 0.98415 ], [ 0.877545, 0, 0.75509 ], [ 0.670113, 0, 0.340226 ], [ 0.24...
[ 68, 68, 32, 32, 32, 32, 32, 32, 78 ]
[ [ 3.9936948345119494, 0, -0.739789541213292 ], [ -2.501533969129334e-16, 4.085315, 2.501533969129334e-16 ], [ 0, 0, 11.14971629 ] ]
{ "object": { "material_id": "mp-1206077", "formation_energy_per_atom": -0.5143873211111109, "band_gap": 0, "pretty_formula": "Er2Ge6Pt", "e_above_hull": 0.0624093687037037, "elements": "['Er', 'Ge', 'Pt']", "spacegroup.number": 38 } }
[ [ 0.75, 0.073773, 0.234445 ], [ 0.25, 0.926227, 0.765555 ], [ 0.75, 0.351979, 0.778979 ], [ 0.25, 0.648021, 0.221021 ], [ 0.75, 0.766073, 0.540827 ], [ 0.25, 0.233927, 0.459173 ], [ 0.958096, 0.781909, 0.4179...
[ 19, 19, 70, 70, 4, 4, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
[ [ 6.055948, 0, 3.7081986670014075e-16 ], [ -3.651721565227552e-16, 5.963713893295639, -2.3745834076921337 ], [ 0, 0, 7.1018551 ] ]
{ "object": { "material_id": "mp-1211352", "formation_energy_per_atom": -3.4170887597777777, "band_gap": 0.2824, "pretty_formula": "KYbBeF6", "e_above_hull": 0, "elements": "['Be', 'F', 'K', 'Yb']", "spacegroup.number": 11 } }
[ [ 0.506816, 0.493184, 0 ], [ 0.245862, 0.754138, 0.5 ], [ 0.756633, 0.243367, 0.5 ], [ 0.972992, 0.138531, 0.113696 ], [ 0.861469, 0.027008, 0.886304 ], [ 0.281349, 0.164706, 0.703374 ], [ 0.835294, 0.718651, ...
[ 55, 55, 14, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 6.108250470549219, 0, 3.2786245590017127 ], [ -2.2398609613894007, 5.68275872130856, 3.2786245590017127 ], [ 0, 0, 6.76429419 ] ]
{ "object": { "material_id": "mp-1226151", "formation_energy_per_atom": -2.870443172970546, "band_gap": 4.8223, "pretty_formula": "Cs2SiB4O9", "e_above_hull": 0, "elements": "['B', 'Cs', 'O', 'Si']", "spacegroup.number": 5 } }
[ [ 0.002361, 0.997639, 0 ], [ 0.495675, 0.504325, 0.5 ], [ 0.665671, 0.334329, 0 ], [ 0.834549, 0.165451, 0.5 ], [ 0.170644, 0.829356, 0.5 ], [ 0.341459, 0.658541, 0 ], [ 0.396407, 0.603593, 0.5 ], [ 0...
[ 26, 26, 26, 26, 26, 26, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
[ [ 10.75082743, 0, 6.582983200167532e-16 ], [ -8.554953254688167, 6.510995717994346, 6.582983200167532e-16 ], [ 0, 0, 3.183531 ] ]
{ "object": { "material_id": "mp-779354", "formation_energy_per_atom": -2.470611081805556, "band_gap": 1.6231000000000002, "pretty_formula": "Fe6OF11", "e_above_hull": 0.0430426859259158, "elements": "['F', 'Fe', 'O']", "spacegroup.number": 38 } }
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.6666666666666666, 0.3333333333333333, 0.798798 ], [ 0.3333333333333333, 0.6666666666666666, 0.201202 ], [ 0.934029, 0.258843, 0.856458 ], [ 0.324814, 0.065971, 0.856458 ], [ 0.675186, ...
[ 81, 31, 34, 34, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.12810234, 0, 3.1400570581905257e-16 ], [ -2.5640515118245584, 4.441066702293907, 3.1400570581905257e-16 ], [ 0, 0, 9.088833 ] ]
{ "object": { "material_id": "mp-1208025", "formation_energy_per_atom": -1.3364831079600694, "band_gap": 2.7398, "pretty_formula": "TlGa(SeO4)2", "e_above_hull": 0.0357726348784686, "elements": "['Ga', 'O', 'Se', 'Tl']", "spacegroup.number": 150 } }
[ [ 0, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ] ]
[ 61, 80, 80, 80 ]
[ [ 4.502320140334504, 0, 2.5994157450000004 ], [ 1.5007733801115015, 4.2448281364043945, 2.5994157450000004 ], [ 0, 0, 5.19883149 ] ]
{ "object": { "material_id": "mp-1186580", "formation_energy_per_atom": -0.3701068256249999, "band_gap": 0, "pretty_formula": "PmHg3", "e_above_hull": 0, "elements": "['Hg', 'Pm']", "spacegroup.number": 225 } }
[ [ 0.015349, 0.244907, 0.749899 ], [ 0.515349, 0.755093, 0.750101 ], [ 0.984651, 0.755093, 0.250101 ], [ 0.484651, 0.244907, 0.249899 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.5, 0, ...
[ 56, 56, 56, 56, 20, 20, 92, 92, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 6.191401, 0, 3.791139708443861e-16 ], [ -3.110443151795755e-16, 5.079739160648387, 3.6028993141824306 ], [ 0, 0, 10.7200741 ] ]
{ "object": { "material_id": "mp-557448", "formation_energy_per_atom": -3.550436932, "band_gap": 2.1979, "pretty_formula": "Ba2CaUO6", "e_above_hull": 0, "elements": "['Ba', 'Ca', 'O', 'U']", "spacegroup.number": 14 } }
[ [ 0, 0, 0 ], [ 0.339866, 0.339866, 0.339866 ], [ 0.660134, 0.660134, 0.660134 ], [ 0.5, 0.5, 0.5 ], [ 0.927714, 0.575901, 0.232611 ], [ 0.575901, 0.232611, 0.927714 ], [ 0.232611, 0.927714, 0.575901 ], [ ...
[ 72, 72, 72, 72, 52, 52, 52, 52, 52, 52 ]
[ [ 6.249090415079591, 0, 4.65497879684386 ], [ 2.3370060788345075, 5.7956478156742905, 4.65497879684386 ], [ 0, 0, 7.792301 ] ]
{ "object": { "material_id": "mp-1224444", "formation_energy_per_atom": -1.0158607539999998, "band_gap": 0, "pretty_formula": "Hf2Te3", "e_above_hull": 0.0095688670000013, "elements": "['Hf', 'Te']", "spacegroup.number": 148 } }
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.3333333333333333, 0.6666666666666666, 0.25 ], [ 0.6666666666666666, 0.3333333333333333, 0.75 ], [ 0.3333333333333333, 0.6666666666666666, 0.75 ], [ 0.6666666666666666, 0.3333333333333333, 0.25...
[ 60, 60, 28, 28, 51, 51 ]
[ [ 4.37821303, 0, 2.6808822865873674e-16 ], [ -2.189107541400022, 3.7916431145675267, 2.6808822865873674e-16 ], [ 0, 0, 8.211873 ] ]
{ "object": { "material_id": "mp-1025087", "formation_energy_per_atom": -0.8904670866666665, "band_gap": 0, "pretty_formula": "NdNiSb", "e_above_hull": 0, "elements": "['Nd', 'Ni', 'Sb']", "spacegroup.number": 194 } }
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.3333333333333333, 0.6666666666666666, 0.25 ], [ 0.6666666666666666, 0.3333333333333333, 0.75 ], [ 0.3333333333333333, 0.6666666666666666, 0.09025 ], [ 0.3333333333333333, 0.6666666666666666, 0...
[ 69, 69, 13, 13, 8, 8, 8, 8, 8, 8 ]
[ [ 3.43128614, 0, 2.1010567941548384e-16 ], [ -1.7156432053647044, 2.9715808867405955, 2.1010567941548384e-16 ], [ 0, 0, 11.458344 ] ]
{ "object": { "material_id": "mp-1101265", "formation_energy_per_atom": -3.720055986333334, "band_gap": 3.6164, "pretty_formula": "TmAlO3", "e_above_hull": 0.0763009676999999, "elements": "['Al', 'O', 'Tm']", "spacegroup.number": 194 } }
[ [ 0.16678, 0.333559, 0.25 ], [ 0.666441, 0.83322, 0.25 ], [ 0.16678, 0.83322, 0.25 ], [ 0.83322, 0.666441, 0.75 ], [ 0.333559, 0.16678, 0.75 ], [ 0.83322, 0.16678, 0.75 ], [ 0.3333333333333333, 0.6666666666666666...
[ 60, 60, 60, 60, 60, 60, 62, 62 ]
[ [ 7.35150381, 0, 4.501497804918036e-16 ], [ -3.67575171498832, 6.366589165181379, 4.501497804918036e-16 ], [ 0, 0, 6.05247 ] ]
{ "object": { "material_id": "mp-1186281", "formation_energy_per_atom": 0.0314560249999997, "band_gap": 0, "pretty_formula": "Nd3Sm", "e_above_hull": 0.0314560249999997, "elements": "['Nd', 'Sm']", "spacegroup.number": 194 } }
[ [ 0, 0, 0 ], [ 0.665111, 0, 0.665111 ], [ 0.334889, 0, 0.334889 ], [ 0.653556, 0.653556, 0 ], [ 0.346444, 0.346444, 0 ], [ 0.191555, 0.691555, 0.5 ], [ 0.808445, 0.308445, 0.5 ], [ 0, 0, 0.5 ...
[ 60, 31, 31, 31, 31, 31, 31, 26, 26, 26, 26, 26, 26 ]
[ [ 6.536440583544912, 0, -1.0426885251861027 ], [ -1.6475593845511443, 4.372828552508343, -4.687875146323007 ], [ 0, 0, 6.61908263 ] ]
{ "object": { "material_id": "mp-1220971", "formation_energy_per_atom": -0.2877722742307699, "band_gap": 0, "pretty_formula": "Nd(GaFe)6", "e_above_hull": 0, "elements": "['Fe', 'Ga', 'Nd']", "spacegroup.number": 71 } }
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.6666666666666666, 0.3333333333333333, 0.75 ], [ 0.3333333333333333, 0.6666666666666666, 0.25 ], [ 0.3333333333333333, 0.6666666666666666, 0.091326 ], [ 0.6666666666666666, 0.3333333333333333, ...
[ 49, 49, 29, 29, 8, 8, 8, 8 ]
[ [ 3.35980433, 0, 2.0572868092479587e-16 ], [ -1.67990249763142, 2.90967570948009, 2.0572868092479587e-16 ], [ 0, 0, 11.643473 ] ]
{ "object": { "material_id": "mp-549158", "formation_energy_per_atom": -1.4845388637499992, "band_gap": 0.2515999999999998, "pretty_formula": "InCuO2", "e_above_hull": 0.0053102543750007, "elements": "['In', 'Cu', 'O']", "spacegroup.number": 194 } }
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
[ 69, 69, 46, 79 ]
[ [ 4.29469158900767, 0, 2.4795413450000003 ], [ 1.4315638630025567, 4.0490740609228695, 2.4795413450000003 ], [ 0, 0, 4.95908269 ] ]
{ "object": { "material_id": "mp-1187605", "formation_energy_per_atom": -0.9162834233333328, "band_gap": 0, "pretty_formula": "Tm2PdAu", "e_above_hull": 0.0109641237499999, "elements": "['Au', 'Pd', 'Tm']", "spacegroup.number": 225 } }
[ [ 0.580309, 0.419691, 0.611982 ], [ 0.419691, 0.580309, 0.388018 ], [ 0.419691, 0.580309, 0.111982 ], [ 0.580309, 0.419691, 0.888018 ], [ 0.135413, 0.864587, 0.25 ], [ 0.864587, 0.135413, 0.75 ], [ 0.284521, 0.71...
[ 66, 66, 66, 66, 66, 66, 26, 26, 26, 26, 14, 14, 14, 14, 14, 14 ]
[ [ 5.6546214, 0, 3.4624569989500625e-16 ], [ -4.184249272384323, 3.8035248393942713, 3.4624569989500625e-16 ], [ 0, 0, 13.597249 ] ]
{ "object": { "material_id": "mp-9442", "formation_energy_per_atom": -0.6322832643750003, "band_gap": 0, "pretty_formula": "Dy3Fe2Si3", "e_above_hull": 0.0266071749999987, "elements": "['Dy', 'Fe', 'Si']", "spacegroup.number": 63 } }
[ [ 0.496377, 0.504293, 0.282676 ], [ 0.505102, 0.495412, 0.785497 ], [ 0.955366, 0.044753, 0.013857 ], [ 0.049308, 0.959067, 0.510191 ], [ 0.838482, 0.149851, 0.796885 ], [ 0.150137, 0.833137, 0.298155 ], [ 0.801955, ...
[ 20, 20, 51, 51, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
[ [ 5.508500717040323, 0, 1.988933242104985 ], [ 1.0555977107790881, 5.449553662996394, 2.0236481223687157 ], [ 0, 0, 8.54874141 ] ]
{ "object": { "material_id": "mvc-16411", "formation_energy_per_atom": -3.3173882189285715, "band_gap": 4.502400000000001, "pretty_formula": "CaSbF5", "e_above_hull": 0.0287935328571418, "elements": "['Ca', 'F', 'Sb']", "spacegroup.number": 1 } }
[ [ 0, 0.998754, 0.998754 ], [ 0, 0.359352, 0.359352 ], [ 0, 0.641124, 0.641124 ], [ 0.501171, 0.99871, 0.501431 ], [ 0.001551, 0.99871, 0.501431 ], [ 0.498829, 0.501431, 0.99871 ], [ 0.998449, 0.501431, 0.9987...
[ 62, 23, 23, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27 ]
[ [ 4.362791109660586, 0, -1.7086723010324587 ], [ 2.186311017737303, 5.9817244830458485, -0.8417840180310269 ], [ 0, 0, 6.42414072 ] ]
{ "object": { "material_id": "mp-1219062", "formation_energy_per_atom": -0.0644451107692309, "band_gap": 0, "pretty_formula": "SmV2(FeCo)5", "e_above_hull": 0.0581862141591873, "elements": "['Co', 'Fe', 'Sm', 'V']", "spacegroup.number": 44 } }
[ [ 0.575621, 0.716592, 0.292214 ], [ 0.716592, 0.424379, 0.140971 ], [ 0.283408, 0.575621, 0.859029 ], [ 0.075621, 0.783408, 0.859029 ], [ 0.25, 0.25, 0 ], [ 0.783408, 0.924379, 0.707786 ], [ 0.424379, 0.283408, ...
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 51, 51, 51, 51 ]
[ [ 7.878496200942843, 0, -0.869428342657849 ], [ -6.320974381450914, 4.702763576591113, -0.869428342657849 ], [ 0, 0, 7.92632374 ] ]
{ "object": { "material_id": "mp-569837", "formation_energy_per_atom": -0.3724787781250001, "band_gap": 0, "pretty_formula": "Ti3Sb", "e_above_hull": 0.0552978768749996, "elements": "['Ti', 'Sb']", "spacegroup.number": 140 } }
[ [ 0, 0, 0 ], [ 0.652982, 0.348214, 0.654179 ], [ 0.347018, 0.651786, 0.345821 ], [ 0.998804, 0.348214, 0.345821 ], [ 0.001196, 0.651786, 0.654179 ], [ 0.726529, 0.771126, 0.224183 ], [ 0.273471, 0.228874, 0.7...
[ 92, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 14, 14 ]
[ [ 4.444648115662007, 0, -1.8982669553775031 ], [ 2.222324059633511, 5.819338906089173, -0.9491334779491392 ], [ 0, 0, 6.15253672 ] ]
{ "object": { "material_id": "mp-1216852", "formation_energy_per_atom": -0.1959314915384628, "band_gap": 0, "pretty_formula": "U(Co5Si)2", "e_above_hull": 0.0642257852884622, "elements": "['Co', 'Si', 'U']", "spacegroup.number": 69 } }
[ [ 0.411119, 0.411119, 0.5 ], [ 0.588881, 0, 0.5 ], [ 0, 0.588881, 0.5 ], [ 0.761293, 0.761293, 0 ], [ 0.238707, 0, 0 ], [ 0, 0.238707, 0 ], [ 0.6666666666666666, 0.3333333333333333, 0 ], [ 0.333333333...
[ 41, 41, 41, 26, 26, 26, 5, 5, 5 ]
[ [ 6.0087046, 0, 3.6792704277059885e-16 ], [ -3.004352899422132, 5.203690481359839, 3.6792704277059885e-16 ], [ 0, 0, 3.217565 ] ]
{ "object": { "material_id": "mp-1080817", "formation_energy_per_atom": -0.5399563619444447, "band_gap": 0, "pretty_formula": "NbFeB", "e_above_hull": 0, "elements": "['B', 'Fe', 'Nb']", "spacegroup.number": 189 } }
[ [ 0.841694, 0.158306, 0.841694 ], [ 0.660381, 0.66067, 0.33933 ], [ 0.33933, 0.339619, 0.660381 ], [ 0.750185, 0.749815, 0.750185 ], [ 0.250185, 0.249815, 0.250185 ], [ 0.158225, 0.841775, 0.158225 ] ]
[ 73, 73, 73, 27, 27, 42 ]
[ [ 4.822585318004788, 0, 3.6894752076664385 ], [ 2.9342925436994354, 3.827173420926207, 1.2341122367336421 ], [ 0, 0, 4.92358744 ] ]
{ "object": { "material_id": "mp-1217987", "formation_energy_per_atom": -0.1938713033333338, "band_gap": 0, "pretty_formula": "Ta3Co2Mo", "e_above_hull": 0.0148147010000023, "elements": "['Co', 'Mo', 'Ta']", "spacegroup.number": 42 } }
[ [ 0.08941, 0.340613, 0.62788 ], [ 0.340613, 0.08941, 0.12788 ], [ 0.569481, 0.335767, 0.682395 ], [ 0.684385, 0.883277, 0.887781 ], [ 0.335767, 0.569481, 0.182395 ], [ 0.883277, 0.684385, 0.387781 ], [ 0.173749, ...
[ 3, 3, 3, 3, 3, 3, 51, 51, 16, 16, 16, 16, 16, 16, 16, 16 ]
[ [ 7.390954471221458, 0, 0.022176049284141203 ], [ 3.053484600541254, 6.730708713792767, 0.022176049284141203 ], [ 0, 0, 6.91951708 ] ]
{ "object": { "material_id": "mp-768269", "formation_energy_per_atom": -1.0398961996874996, "band_gap": 1.5048999999999997, "pretty_formula": "Li3SbS4", "e_above_hull": 0.0601709518750004, "elements": "['Li', 'S', 'Sb']", "spacegroup.number": 9 } }
[ [ 0.57428272, 0.07680383, 0.77994649 ], [ 0.95894184, 0.43047118, 0.66012252 ], [ 0.68309189, 0.18157851, 0.45451626 ], [ 0.04893295, 0.56729838, 0.34076638 ], [ 0.31912456, 0.81991923, 0.54315235 ], [ 0.43167229, 0.92189219, ...
[ 64, 64, 64, 64, 64, 64, 6, 6, 6, 17, 17, 17, 17, 17 ]
[ [ 3.6341812824724262, 0, 0.6625175024236208 ], [ 1.7650680654081496, 8.210642923625173, 0.6223798594129427 ], [ 0, 0, 10.28842485 ] ]
{ "object": { "material_id": "mp-621024", "formation_energy_per_atom": -1.5932974214285716, "band_gap": 0, "pretty_formula": "Gd6C3Cl5", "e_above_hull": 0.0076163626360514, "elements": "['C', 'Cl', 'Gd']", "spacegroup.number": 12 } }
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.237799, 0.237799, 0.762201 ], [ 0.237799, 0.762201, 0.762201 ], [ 0.762201, 0.762201, 0.237799 ], [ 0.237799, 0.7622...
[ 11, 11, 3, 13, 9, 9, 9, 9, 9, 9 ]
[ [ 4.686156791435363, 0, 2.7055538850000005 ], [ 1.5620522638117877, 4.418150993236452, 2.7055538850000005 ], [ 0, 0, 5.41110777 ] ]
{ "object": { "material_id": "mp-1111056", "formation_energy_per_atom": -3.4020892941436784, "band_gap": 6.5496, "pretty_formula": "Na2LiAlF6", "e_above_hull": 0.0401396461666667, "elements": "['Al', 'F', 'Li', 'Na']", "spacegroup.number": 225 } }
[ [ 0, 0, 0 ], [ 0.199923, 0.800077, 0.5 ], [ 0.199923, 0.399846, 0.5 ], [ 0.536008, 0.072016, 0 ], [ 0.927984, 0.463992, 0 ], [ 0.536008, 0.463992, 0 ], [ 0.600154, 0.800077, 0.5 ], [ 0.816421, 0.1...
[ 3, 27, 27, 27, 27, 27, 27, 15, 15, 15, 15 ]
[ [ 6.54033726, 0, 4.0048015454015856e-16 ], [ -3.2701678875826783, 5.664098645112685, 4.0048015454015856e-16 ], [ 0, 0, 3.335678 ] ]
{ "object": { "material_id": "mp-8864", "formation_energy_per_atom": -0.6469888396969697, "band_gap": 0, "pretty_formula": "Li(Co3P2)2", "e_above_hull": 0, "elements": "['Li', 'Co', 'P']", "spacegroup.number": 187 } }
[ [ 0.163939, 0.687913, 0.591123 ], [ 0.663939, 0.312087, 0.908877 ], [ 0.336061, 0.687913, 0.091123 ], [ 0.836061, 0.312087, 0.408877 ], [ 0.865537, 0.776798, 0.96422 ], [ 0.634463, 0.776798, 0.46422 ], [ 0.365537, ...
[ 3, 3, 3, 3, 60, 60, 60, 60, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 6.210579, 0, 3.802882846600885e-16 ], [ -3.466959379311028e-16, 5.661974345133405, 3.4302292919067594 ], [ 0, 0, 6.78514111 ] ]
{ "object": { "material_id": "mp-756648", "formation_energy_per_atom": -3.125346712083333, "band_gap": 3.611, "pretty_formula": "LiNdO2", "e_above_hull": 0.0112206496875, "elements": "['Li', 'Nd', 'O']", "spacegroup.number": 14 } }
[ [ 0.3333333333333333, 0.6666666666666666, 0.75 ], [ 0.6666666666666666, 0.3333333333333333, 0.25 ], [ 0.157671, 0.315342, 0.25 ], [ 0.684658, 0.842329, 0.25 ], [ 0.157671, 0.842329, 0.25 ], [ 0.842329, 0.684658, 0.75 ], ...
[ 89, 89, 80, 80, 80, 80, 80, 80 ]
[ [ 7.14221644, 0, 4.373346251031802e-16 ], [ -3.571108657215974, 6.185340623940076, 4.373346251031802e-16 ], [ 0, 0, 5.209057 ] ]
{ "object": { "material_id": "mp-862289", "formation_energy_per_atom": -0.4163253181250002, "band_gap": 0, "pretty_formula": "AcHg3", "e_above_hull": 0, "elements": "['Ac', 'Hg']", "spacegroup.number": 194 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 57, 68, 12, 12 ]
[ [ 4.73846197186316, 0, 2.7357522950000006 ], [ 1.5794873239543867, 4.4674647902653595, 2.7357522950000006 ], [ 0, 0, 5.47150459 ] ]
{ "object": { "material_id": "mp-1185048", "formation_energy_per_atom": -0.0781510112499996, "band_gap": 0, "pretty_formula": "LaErMg2", "e_above_hull": 0.0156123412499997, "elements": "['Er', 'La', 'Mg']", "spacegroup.number": 225 } }
[ [ 0.311776, 0.688224, 0.75 ], [ 0.688224, 0.311776, 0.25 ], [ 0.895979, 0.104021, 0.75 ], [ 0.104021, 0.895979, 0.25 ], [ 0.195488, 0.373548, 0.291915 ], [ 0.804512, 0.626452, 0.708085 ], [ 0.626452, 0.804512, ...
[ 19, 19, 49, 49, 32, 32, 32, 32, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 7.000907930704457, 0, 1.3836811974488064 ], [ 0.3526415360629603, 6.992020866762607, 1.3836811974488064 ], [ 0, 0, 5.7238114 ] ]
{ "object": { "material_id": "mp-8709", "formation_energy_per_atom": -2.1239290227999987, "band_gap": 2.3136, "pretty_formula": "KIn(GeO3)2", "e_above_hull": 0.0067895141304337, "elements": "['Ge', 'In', 'K', 'O']", "spacegroup.number": 15 } }
[ [ 0.485306, 0.514694, 0.5 ], [ 0.004374, 0.995626, 0 ], [ 0.874722, 0.891189, 0.329258 ], [ 0.108811, 0.125278, 0.670742 ] ]
[ 3, 47, 9, 9 ]
[ [ 2.9698122552307606, 0, 0.6853360922800904 ], [ 1.4047878903118054, 2.6165541871996694, 0.6853360922800904 ], [ 0, 0, 6.54304553 ] ]
{ "object": { "material_id": "mp-752767", "formation_energy_per_atom": -2.1756689712500004, "band_gap": 1.8451, "pretty_formula": "LiAgF2", "e_above_hull": 0.0243240074999997, "elements": "['Ag', 'F', 'Li']", "spacegroup.number": 5 } }
[ [ 0.75, 0.25, 0.5 ], [ 0.25, 0.75, 0.5 ], [ 0.871533, 0.871533, 0 ], [ 0.3936, 0.3936, 0 ], [ 0.128467, 0.128467, 0 ], [ 0.6064, 0.6064, 0 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.5755...
[ 60, 60, 52, 52, 52, 52, 35, 35, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.253995326286074, 0, -8.80910401399758 ], [ -0.398977079021902, 5.238824694437777, -8.80910401399758 ], [ 0, 0, 10.25693816 ] ]
{ "object": { "material_id": "mp-557410", "formation_energy_per_atom": -2.117468356944445, "band_gap": 2.2791, "pretty_formula": "NdTe2BrO5", "e_above_hull": 0.0138713772530874, "elements": "['Br', 'Nd', 'O', 'Te']", "spacegroup.number": 139 } }
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ] ]
[ 58, 58, 80, 82 ]
[ [ 4.800151143758742, 0, 2.7713685550000005 ], [ 1.6000503812529143, 4.525625899296225, 2.7713685550000005 ], [ 0, 0, 5.54273711 ] ]
{ "object": { "material_id": "mp-1183809", "formation_energy_per_atom": -0.3371813062499997, "band_gap": 0, "pretty_formula": "Ce2HgPb", "e_above_hull": 0.0099932045833339, "elements": "['Ce', 'Hg', 'Pb']", "spacegroup.number": 225 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 70, 68, 78, 78 ]
[ [ 4.224246718414491, 0, 2.4388699800000007 ], [ 1.4080822394714974, 3.982657999994543, 2.4388699800000007 ], [ 0, 0, 4.87773996 ] ]
{ "object": { "material_id": "mp-980197", "formation_energy_per_atom": -1.1951455800000002, "band_gap": 0, "pretty_formula": "YbErPt2", "e_above_hull": 0, "elements": "['Er', 'Pt', 'Yb']", "spacegroup.number": 225 } }
[ [ 0.75, 0.768902, 0.762573 ], [ 0.25, 0.231098, 0.237427 ], [ 0.75, 0.478846, 0.393549 ], [ 0.25, 0.521154, 0.606451 ], [ 0.75, 0.734783, 0.258708 ], [ 0.25, 0.265217, 0.741292 ] ]
[ 37, 37, 1, 1, 16, 16 ]
[ [ 5.223562, 0, 3.1985092417238733e-16 ], [ -2.763601758019816e-16, 4.513304178713313, 0.9530452376303812 ], [ 0, 0, 6.9887897 ] ]
{ "object": { "material_id": "mp-696804", "formation_energy_per_atom": -0.9342708418750002, "band_gap": 3.0844000000000005, "pretty_formula": "RbHS", "e_above_hull": 0, "elements": "['H', 'Rb', 'S']", "spacegroup.number": 11 } }
[ [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.5 ], [ 0.75, 0.25, 0.5 ], [ 0, 0, 0 ], [ 0.221197, 0.221197, 0 ], [ 0.778803, 0.778803, 0 ], [ 0.778803, 0.221197, 0 ], [ 0.221197, 0.778803, 0 ], [ 0....
[ 19, 37, 37, 46, 9, 9, 9, 9, 9, 9 ]
[ [ 5.57124650608886, 0, -3.115176182414355 ], [ -1.7418584219663846, 5.2919483056273435, -3.115176182414355 ], [ 0, 0, 6.53945419 ] ]
{ "object": { "material_id": "mp-1205859", "formation_energy_per_atom": -2.4921772903, "band_gap": 0.5057, "pretty_formula": "KRb2PdF6", "e_above_hull": 0.0130948570000031, "elements": "['F', 'K', 'Pd', 'Rb']", "spacegroup.number": 139 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.585234, 0.837102, 0 ], [ 0.837102, 0.585234, 0 ], [ 0.162898, 0.414766, 0 ], [ 0.414766, 0.162898, 0 ], [ 0.662898, 0.085234, 0.5 ], [ 0.914766, 0.337102, 0...
[ 66, 66, 28, 28, 28, 28, 28, 28, 28, 28, 15, 15, 15, 15 ]
[ [ 7.091446, 0, 4.3422583226131506e-16 ], [ -4.3422583226131506e-16, 7.091446, 4.3422583226131506e-16 ], [ 0, 0, 3.598245 ] ]
{ "object": { "material_id": "mp-866032", "formation_energy_per_atom": -0.831162831666667, "band_gap": 0, "pretty_formula": "Dy(Ni2P)2", "e_above_hull": 0, "elements": "['Dy', 'Ni', 'P']", "spacegroup.number": 136 } }
[ [ 0.130409, 0.869591, 0.814988 ], [ 0.869591, 0.130409, 0.314988 ], [ 0.115992, 0.884008, 0.181186 ], [ 0.884008, 0.115992, 0.681186 ], [ 0.211484, 0.788516, 0.517546 ], [ 0.788516, 0.211484, 0.017546 ], [ 0.448795, ...
[ 56, 56, 56, 56, 60, 60, 49, 49, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
[ [ 9.86525937, 0, 6.040729155114468e-16 ], [ -8.898027604388476, 4.26009943415802, 6.040729155114468e-16 ], [ 0, 0, 13.509905 ] ]
{ "object": { "material_id": "mp-1190093", "formation_energy_per_atom": -1.876940105190972, "band_gap": 1.0692000000000004, "pretty_formula": "Ba2NdInSe5", "e_above_hull": 0, "elements": "['Ba', 'In', 'Nd', 'Se']", "spacegroup.number": 36 } }
[ [ 0.499999, 0.5, 0.5 ], [ 0.000001, 0.000001, 0.000001 ], [ 0.512368, 0.174784, 0.198192 ], [ 0.987626, 0.67478, 0.301818 ], [ 0.012374, 0.32522, 0.698182 ], [ 0.487632, 0.825216, 0.801808 ], [ 0.550592, 0.583833...
[ 25, 25, 34, 34, 34, 34, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.172998237009055, 0, -0.06460471078717955 ], [ 0.00010887923918462825, 6.8941229989715875, 0.00004822150526648194 ], [ 0, 0, 7.4432921 ] ]
{ "object": { "material_id": "mp-28669", "formation_energy_per_atom": -1.4279359191798369, "band_gap": 1.5967, "pretty_formula": "Mn(SeO3)2", "e_above_hull": 0, "elements": "['Mn', 'O', 'Se']", "spacegroup.number": 14 } }
[ [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0, 0 ], [ 0.244426, 0.755574, 0 ], [ 0.759908, 0.759908, 0.5 ], [ 0.240092, 0.240092, 0.5 ], [ 0.755574, 0.244426, 0 ] ]
[ 25, 28, 28, 28, 8, 8, 8, 8 ]
[ [ 5.24665379, 0, 3.2126488850789146e-16 ], [ -1.7584020348733185, 4.943217401235225, 3.2126488850789146e-16 ], [ 0, 0, 3.049062 ] ]
{ "object": { "material_id": "mp-759859", "formation_energy_per_atom": -1.3615720372413795, "band_gap": 1.0235000000000003, "pretty_formula": "MnNi3O4", "e_above_hull": 0.0485208579166682, "elements": "['Mn', 'Ni', 'O']", "spacegroup.number": 65 } }
[ [ 0.75, 0.969597, 0.181191 ], [ 0.25, 0.530403, 0.681191 ], [ 0.75, 0.469597, 0.318809 ], [ 0.25, 0.030403, 0.818809 ], [ 0.25, 0.764078, 0.37774 ], [ 0.25, 0.264078, 0.12226 ], [ 0.75, 0.235922, 0.62226 ],...
[ 25, 25, 25, 25, 14, 14, 14, 14, 45, 45, 45, 45 ]
[ [ 3.825854, 0, 2.342659927552549e-16 ], [ -3.672792291067859e-16, 5.998125, 3.672792291067859e-16 ], [ 0, 0, 7.256775 ] ]
{ "object": { "material_id": "mp-22565", "formation_energy_per_atom": -0.5527420326436783, "band_gap": 0, "pretty_formula": "MnSiRh", "e_above_hull": 0.0224402822222202, "elements": "['Mn', 'Si', 'Rh']", "spacegroup.number": 62 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.629157, 0.129157, 0.5 ], [ 0.129157, 0.629157, 0.5 ], [ 0.870843, 0.370843, 0.5 ], [ 0.370843, 0.870843, 0.5 ], [ 0.370231, 0.858599, 0 ], [ 0.858599, 0.370231, ...
[ 3, 57, 41, 41, 41, 41, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.336396894474557, 0, -7.201185520118255 ], [ -0.5816211701175392, 5.30460635955476, -7.201185520118255 ], [ 0, 0, 8.96293505 ] ]
{ "object": { "material_id": "mp-1222364", "formation_energy_per_atom": -3.1045885371296293, "band_gap": 1.3324, "pretty_formula": "LiLaNb4O12", "e_above_hull": 0.0684628799999949, "elements": "['La', 'Li', 'Nb', 'O']", "spacegroup.number": 139 } }
[ [ 0.5, 0.5, 0.233962 ], [ 0.5, 0.5, 0.766038 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ] ]
[ 57, 57, 12, 13 ]
[ [ 3.864226, 0, 2.36615600104099e-16 ], [ -2.36615600104099e-16, 3.864226, 2.36615600104099e-16 ], [ 0, 0, 7.859989 ] ]
{ "object": { "material_id": "mp-1223211", "formation_energy_per_atom": -0.2399630324999999, "band_gap": 0, "pretty_formula": "La2MgAl", "e_above_hull": 0.0208573268749994, "elements": "['Al', 'La', 'Mg']", "spacegroup.number": 123 } }
[ [ 0.842403, 0.176733, 0.221824 ], [ 0.157597, 0.823267, 0.778176 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.816297, 0.17549, 0.749475 ], [ 0.183703, 0.82451, 0.250525 ], [ 0.401856, 0.575825, 0.749707 ], ...
[ 20, 20, 40, 40, 32, 32, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.54734613615705, 0, -1.18156023474025 ], [ -2.062232400659038, 5.252888397377223, -1.4205494340021732 ], [ 0, 0, 7.54473945 ] ]
{ "object": { "material_id": "mp-644295", "formation_energy_per_atom": -3.138478141875, "band_gap": 3.6749, "pretty_formula": "CaZrGeO5", "e_above_hull": 0.0103669252083395, "elements": "['Ca', 'Ge', 'O', 'Zr']", "spacegroup.number": 2 } }
[ [ 0.6666666666666666, 0.3333333333333333, 0.75 ], [ 0.3333333333333333, 0.6666666666666666, 0.25 ], [ 0.611294, 0.697857, 0.75 ], [ 0.913438, 0.611294, 0.25 ], [ 0.388706, 0.302143, 0.25 ], [ 0.086562, 0.388706, 0.75 ], ...
[ 89, 89, 35, 35, 35, 35, 35, 35 ]
[ [ 8.25162536, 0, 5.052663292443563e-16 ], [ -4.125812040169589, 7.1461175536781365, 5.052663292443563e-16 ], [ 0, 0, 4.718979 ] ]
{ "object": { "material_id": "mp-27972", "formation_energy_per_atom": -2.494529395, "band_gap": 4.106199999999999, "pretty_formula": "AcBr3", "e_above_hull": 0, "elements": "['Ac', 'Br']", "spacegroup.number": 176 } }
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.035194, 0.035194, 0.330535 ], [ 0.964806, 0.295341, 0 ], [ 0.295341, 0.964806, 0 ], [ 0.704659, 0.704659, 0.669465 ] ]
[ 11, 17, 8, 8, 8, 8 ]
[ [ 4.336339649589316, 0, -2.219618841710662 ], [ -1.6216325484891028, 4.021709765047837, -2.219618841710662 ], [ 0, 0, 4.87140117 ] ]
{ "object": { "material_id": "mp-38103", "formation_energy_per_atom": -1.003506431091954, "band_gap": 5.495, "pretty_formula": "NaClO4", "e_above_hull": 0.0039932691666662, "elements": "['Na', 'Cl', 'O']", "spacegroup.number": 121 } }
[ [ 0.999994, 0.000005, 0.731608 ], [ 0.999992, 0.000006, 0.260439 ], [ 0.333374, 0.6666666666666666, 0.475554 ], [ 0.3333333333333333, 0.6666666666666666, 0.045862 ], [ 0.6666666666666666, 0.3333333333333333, 0.950678 ], [ 0.66666666...
[ 65, 65, 31, 31, 31, 29 ]
[ [ 4.3839100198095995, 0, -0.0000408582965538366 ], [ -2.192926742431139, 3.7960864767875453, 0.000037040013367511875 ], [ 0, 0, 7.2325 ] ]
{ "object": { "material_id": "mp-1217694", "formation_energy_per_atom": -0.5988094537499998, "band_gap": 0, "pretty_formula": "Tb2Ga3Cu", "e_above_hull": 0, "elements": "['Cu', 'Ga', 'Tb']", "spacegroup.number": 156 } }
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.812204, 0.187796, 0.187796 ], [ 0.812204, 0.187796, 0.812204 ], [ 0.812204, 0.812204, 0.187796 ], [ 0.187796, 0.1877...
[ 55, 55, 25, 26, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7 ]
[ [ 6.167140339256603, 0, 3.560600135000001 ], [ 2.055713446418868, 5.814435672556599, 3.560600135000001 ], [ 0, 0, 7.12120027 ] ]
{ "object": { "material_id": "mp-640345", "formation_energy_per_atom": -0.2771167214870687, "band_gap": 0, "pretty_formula": "Cs2MnFe(CN)6", "e_above_hull": 0.016827126145829, "elements": "['C', 'Cs', 'Fe', 'Mn', 'N']", "spacegroup.number": 225 } }
[ [ 0.382896, 0.687039, 0.795104 ], [ 0.550366, 0.474333, 0.744748 ], [ 0.960773, 0.052116, 0.762197 ], [ 0.738864, 0.245956, 0.765531 ], [ 0.687039, 0.382896, 0.295104 ], [ 0.474333, 0.550366, 0.244748 ], [ 0.052116, ...
[ 37, 37, 37, 37, 37, 37, 37, 37, 50, 50, 8, 8, 8, 8, 8, 8 ]
[ [ 10.45156290728505, 0, 1.2211759370999098 ], [ -8.514251973617021, 6.06157409710509, 1.2211759370999098 ], [ 0, 0, 6.89818789 ] ]
{ "object": { "material_id": "mp-756570", "formation_energy_per_atom": -1.521760654375, "band_gap": 1.477, "pretty_formula": "Rb4SnO3", "e_above_hull": 0, "elements": "['O', 'Rb', 'Sn']", "spacegroup.number": 9 } }
[ [ 0, 0, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ] ]
[ 65, 1, 1 ]
[ [ 3.212505794105425, 0, 1.8547410850000003 ], [ 1.0708352647018085, 3.0287795088173612, 1.8547410850000003 ], [ 0, 0, 3.70948217 ] ]
{ "object": { "material_id": "mp-24724", "formation_energy_per_atom": -0.8008966966666667, "band_gap": 0, "pretty_formula": "TbH2", "e_above_hull": 0, "elements": "['H', 'Tb']", "spacegroup.number": 225 } }
[ [ 0, 0.948795, 0.75 ], [ 0, 0.325439, 0.914472 ], [ 0, 0.674561, 0.414472 ], [ 0, 0.674561, 0.085528 ], [ 0, 0.051205, 0.25 ], [ 0, 0.325439, 0.585528 ], [ 0.5, 0.458628, 0.75 ], [ 0.5, 0.541372, ...
[ 73, 73, 73, 73, 73, 73, 77, 77, 77, 77, 77, 77 ]
[ [ 2.880524, 0, 1.763812248233565e-16 ], [ -2.978606763881778e-16, 4.864434, 2.978606763881778e-16 ], [ 0, 0, 13.851607 ] ]
{ "object": { "material_id": "mp-571499", "formation_energy_per_atom": -0.5997371583333345, "band_gap": 0, "pretty_formula": "TaIr", "e_above_hull": 0, "elements": "['Ta', 'Ir']", "spacegroup.number": 51 } }
[ [ 0.239839, 0, 0.5 ], [ 0, 0.239839, 0.5 ], [ 0.760161, 0.760161, 0.5 ], [ 0.598821, 0, 0 ], [ 0, 0.598821, 0 ], [ 0.401179, 0.401179, 0 ], [ 0, 0, 0 ], [ 0.3333333333333333, 0.6666666666666666, ...
[ 40, 40, 40, 40, 40, 40, 27, 51, 51 ]
[ [ 7.8393726, 0, 4.800231280956732e-16 ], [ -3.9196869043095703, 6.789095472433336, 4.800231280956732e-16 ], [ 0, 0, 3.621261 ] ]
{ "object": { "material_id": "mp-1205892", "formation_energy_per_atom": -0.6104450761111132, "band_gap": 0, "pretty_formula": "Zr6CoSb2", "e_above_hull": 0, "elements": "['Co', 'Sb', 'Zr']", "spacegroup.number": 189 } }
[ [ 0.995564, 0.711732, 0.654357 ], [ 0.004436, 0.711732, 0.154357 ], [ 0.597678, 0.998246, 0.501694 ], [ 0.402322, 0.998246, 0.001694 ], [ 0.384368, 0.891811, 0.388688 ], [ 0.393332, 0.271681, 0.532907 ], [ 0.169497, ...
[ 13, 13, 52, 52, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
[ [ 7.480304, 0, 4.580365175124572e-16 ], [ -4.597098799013609e-16, 7.507632081697822, 1.9584098206099845 ], [ 0, 0, 16.86105845 ] ]
{ "object": { "material_id": "mp-29407", "formation_energy_per_atom": -0.6805167966666666, "band_gap": 1.8899, "pretty_formula": "AlTeI7", "e_above_hull": 0, "elements": "['Al', 'I', 'Te']", "spacegroup.number": 7 } }
[ [ 0.99804, 0.99804, 0.99804 ], [ 0.574117, 0.574117, 0.574117 ], [ 0.434881, 0.859481, 0.434881 ], [ 0.434881, 0.434881, 0.859481 ], [ 0.859481, 0.434881, 0.434881 ] ]
[ 47, 7, 8, 8, 8 ]
[ [ 4.049048084315049, 0, 0.9181258193912527 ], [ 0.7332473716783, 3.982102294143413, 0.9181258193912527 ], [ 0, 0, 4.15183604 ] ]
{ "object": { "material_id": "mp-8196", "formation_energy_per_atom": -0.6519243673333335, "band_gap": 1.7613, "pretty_formula": "AgNO3", "e_above_hull": 0.0311720769999999, "elements": "['Ag', 'N', 'O']", "spacegroup.number": 160 } }
[ [ 0.997086, 0.002914, 0 ], [ 0.017742, 0.035673, 0.659711 ], [ 0.964327, 0.982258, 0.340289 ], [ 0.500506, 0.507788, 0.158923 ], [ 0.492212, 0.499494, 0.841077 ], [ 0.522556, 0.477444, 0.5 ], [ 0.817181, 0.182819...
[ 25, 25, 25, 25, 25, 25, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9 ]
[ [ 4.751690030426175, 0, 0.0017152252934924742 ], [ -0.3697532561149751, 4.737281992328922, 0.0017152252934924742 ], [ 0, 0, 9.45460734 ] ]
{ "object": { "material_id": "mp-780116", "formation_energy_per_atom": -2.4382628194492337, "band_gap": 0, "pretty_formula": "Mn6O5F7", "e_above_hull": 0.0456890139583316, "elements": "['F', 'Mn', 'O']", "spacegroup.number": 5 } }
[ [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ] ]
[ 64, 28, 83 ]
[ [ 3.9993235445112876, 0, 2.3090105250000006 ], [ 1.3331078481704293, 3.7705983979772677, 2.3090105250000006 ], [ 0, 0, 4.61802105 ] ]
{ "object": { "material_id": "mp-567422", "formation_energy_per_atom": -0.6714073699999995, "band_gap": 0, "pretty_formula": "GdNiBi", "e_above_hull": 0, "elements": "['Bi', 'Gd', 'Ni']", "spacegroup.number": 216 } }
[ [ 0.875, 0.125, 0.25 ], [ 0.125, 0.875, 0.75 ], [ 0.625, 0.375, 0.75 ], [ 0.375, 0.625, 0.25 ], [ 0.135231, 0.703648, 0.931583 ], [ 0.703648, 0.135231, 0.431583 ], [ 0.227935, 0.296352, 0.431583 ], [ ...
[ 23, 23, 83, 83, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.923309065278257, 0, -1.7168682170149183 ], [ -3.343509178472157, 4.8894311178581935, -1.7168682170149183 ], [ 0, 0, 6.16710846 ] ]
{ "object": { "material_id": "mp-545850", "formation_energy_per_atom": -2.151046075833333, "band_gap": 2.8285, "pretty_formula": "VBiO4", "e_above_hull": 0, "elements": "['Bi', 'O', 'V']", "spacegroup.number": 141 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 12, 14, 77, 77 ]
[ [ 3.6973014631069585, 0, 2.1346379950000003 ], [ 1.232433821035653, 3.485849248871832, 2.1346379950000003 ], [ 0, 0, 4.26927599 ] ]
{ "object": { "material_id": "mp-866086", "formation_energy_per_atom": -0.5464952350000001, "band_gap": 0, "pretty_formula": "MgSiIr2", "e_above_hull": 0, "elements": "['Mg', 'Si', 'Ir']", "spacegroup.number": 225 } }
[ [ 0.641286, 0.358714, 0 ], [ 0.1394, 0.8606, 0.5 ], [ 0.858466, 0.141534, 0.5 ], [ 0.359802, 0.640198, 0 ], [ 0.50416, 0.49584, 0.5 ], [ 0.999288, 0.000712, 0 ], [ 0.244192, 0.250865, 0.25509 ], [ 0.7...
[ 38, 57, 57, 57, 29, 29, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 7.08660882, 0, 4.339296404111201e-16 ], [ -5.048235934088424, 4.973463433210319, 4.339296404111201e-16 ], [ 0, 0, 5.37512 ] ]
{ "object": { "material_id": "mp-1218244", "formation_energy_per_atom": -2.816489852261905, "band_gap": 0, "pretty_formula": "SrLa3(CuO4)2", "e_above_hull": 0.0396955084040211, "elements": "['Cu', 'La', 'O', 'Sr']", "spacegroup.number": 38 } }
[ [ 0.665083, 0.334917, 0.75 ], [ 0.334917, 0.665083, 0.25 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.332663, 0.667337, 0.75 ], [ 0.667337, 0.332663, 0.25 ], [ 0.813917, 0.634601, 0.296044 ], [ 0.176379, 0....
[ 11, 11, 12, 12, 5, 5, 8, 8, 8, 8, 8, 8 ]
[ [ 5.0951411985460915, 0, 0.4098409018858291 ], [ -2.6434902686999937, 4.355734499761222, 0.4098409018858291 ], [ 0, 0, 5.59162454 ] ]
{ "object": { "material_id": "mp-561536", "formation_energy_per_atom": -2.753896682619731, "band_gap": 3.5934, "pretty_formula": "NaMgBO3", "e_above_hull": 0.005640027500001, "elements": "['Na', 'Mg', 'B', 'O']", "spacegroup.number": 15 } }
[ [ 0.043255, 0.930863, 0.750055 ], [ 0.456728, 0.430865, 0.749962 ], [ 0.543272, 0.569135, 0.250038 ], [ 0.956745, 0.069137, 0.249945 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.499999, 0...
[ 40, 40, 40, 40, 27, 27, 27, 27, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.033710509640262, 0, 0.004063766087008302 ], [ -0.00006805142112682588, 5.414141994899653, 0.00022493779030290553 ], [ 0, 0, 8.39620768 ] ]
{ "object": { "material_id": "mp-756665", "formation_energy_per_atom": -2.7234130895, "band_gap": 1.7283, "pretty_formula": "ZrCoO3", "e_above_hull": 0.0785093160000016, "elements": "['Co', 'O', 'Zr']", "spacegroup.number": 62 } }
[ [ 0.25, 0.608707, 0.836286 ], [ 0.75, 0.391293, 0.163714 ], [ 0.75, 0.108707, 0.663714 ], [ 0.25, 0.891293, 0.336286 ], [ 0.25, 0.85587, 0.664407 ], [ 0.75, 0.14413, 0.335593 ], [ 0.75, 0.35587, 0.835593 ],...
[ 29, 29, 29, 29, 52, 52, 52, 52, 33, 33, 33, 33 ]
[ [ 4.196369, 0, 2.5695349319455897e-16 ], [ -3.5385244653029414e-16, 5.778849, 3.5385244653029414e-16 ], [ 0, 0, 12.644892 ] ]
{ "object": { "material_id": "mp-1184180", "formation_energy_per_atom": -0.1795040941666664, "band_gap": 0, "pretty_formula": "CuTeAs", "e_above_hull": 0.0051502541666668, "elements": "['As', 'Cu', 'Te']", "spacegroup.number": 62 } }
[ [ 0.665949, 0.665949, 0.665949 ], [ 0.334051, 0.334051, 0.334051 ], [ 0.873595, 0.528087, 0.231042 ], [ 0.528087, 0.231042, 0.873595 ], [ 0.231042, 0.873595, 0.528087 ], [ 0.768958, 0.126405, 0.471913 ], [ 0.471913, ...
[ 65, 65, 29, 29, 29, 29, 29, 29, 52, 52, 52, 52, 52, 52 ]
[ [ 6.65050076702563, 0, 4.815187779954887 ], [ 2.4584473916717173, 6.17941719538267, 4.815187779954887 ], [ 0, 0, 8.21067591 ] ]
{ "object": { "material_id": "mp-1217851", "formation_energy_per_atom": -0.6860809421428569, "band_gap": 0.7199, "pretty_formula": "Tb(CuTe)3", "e_above_hull": 0.032331960714286, "elements": "['Cu', 'Tb', 'Te']", "spacegroup.number": 148 } }
[ [ 0, 0.004208, 0.004208 ], [ 0.49753, 0.003961, 0.501532 ], [ 0.000041, 0.003961, 0.501532 ], [ 0.50247, 0.501532, 0.003961 ], [ 0.999959, 0.501532, 0.003961 ], [ 0.5, 0.773961, 0.773961 ], [ 0.5, 0.230629, 0...
[ 39, 26, 26, 26, 26, 26, 26, 27, 27, 27, 27, 27, 74 ]
[ [ 4.377829815349647, 0, -1.7262396329816683 ], [ 2.1930085765960725, 5.967160228890264, -0.852736700864498 ], [ 0, 0, 6.41431584 ] ]
{ "object": { "material_id": "mp-1216155", "formation_energy_per_atom": -0.0291234162820516, "band_gap": 0, "pretty_formula": "YFe6Co5W", "e_above_hull": 0.0531188303124992, "elements": "['Co', 'Fe', 'W', 'Y']", "spacegroup.number": 44 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.736961, 0.736961, 0.736961 ], [ 0.263039, 0.263039, 0.263039 ] ]
[ 81, 83, 16, 16 ]
[ [ 4.0017735165274155, 0, 6.737383583094482 ], [ 1.8500208803487754, 3.548466432115956, 6.737383583094482 ], [ 0, 0, 7.83623195 ] ]
{ "object": { "material_id": "mp-554310", "formation_energy_per_atom": -0.6650548173958333, "band_gap": 0.5533999999999999, "pretty_formula": "TlBiS2", "e_above_hull": 0, "elements": "['Bi', 'S', 'Tl']", "spacegroup.number": 166 } }
[ [ 0.359412, 0.359412, 0 ], [ 0.640588, 0.640588, 0 ], [ 0, 0, 0 ], [ 0.137127, 0.637127, 0.5 ], [ 0.862873, 0.362873, 0.5 ] ]
[ 47, 47, 46, 8, 8 ]
[ [ 4.220482793112074, 0, -3.9840725183036323 ], [ -0.34720679734284754, 2.928820812903982, -4.99867631717005 ], [ 0, 0, 5.80390462 ] ]
{ "object": { "material_id": "mp-5495", "formation_energy_per_atom": -0.4754684486666669, "band_gap": 0.0039000000000002, "pretty_formula": "Ag2PdO2", "e_above_hull": 0.0535968096666668, "elements": "['Ag', 'Pd', 'O']", "spacegroup.number": 71 } }
[ [ 0, 0, 0.077727 ], [ 0.5, 0.5, 0.922273 ], [ 0, 0.5, 0.430318 ], [ 0.5, 0, 0.569682 ], [ 0.7197, 0.162569, 0.852994 ], [ 0.7803, 0.662569, 0.147006 ], [ 0.2197, 0.337431, 0.147006 ], [ 0.2803, 0....
[ 72, 72, 22, 22, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 4.753063, 0, 2.910411694547858e-16 ], [ -3.1246924312584676e-16, 5.10301, 3.1246924312584676e-16 ], [ 0, 0, 5.663385 ] ]
{ "object": { "material_id": "mp-1224305", "formation_energy_per_atom": -3.712703582222222, "band_gap": 2.5991000000000004, "pretty_formula": "HfTiO4", "e_above_hull": 0.0480166374999999, "elements": "['Hf', 'O', 'Ti']", "spacegroup.number": 18 } }
[ [ 0.699165, 0.65695, 0.68638 ], [ 0.199165, 0.34305, 0.31362 ], [ 0.708825, 0.812323, 0.223679 ], [ 0.208825, 0.187677, 0.776321 ], [ 0.88464, 0.449933, 0.475585 ], [ 0.38464, 0.550067, 0.524415 ], [ 0.420844, 0....
[ 63, 63, 72, 72, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
[ [ 5.792974, 0, 3.5471735333219196e-16 ], [ -3.715729824916731e-16, 6.0682473142521856, -1.246606974577694 ], [ 0, 0, 8.40406472 ] ]
{ "object": { "material_id": "mp-1212722", "formation_energy_per_atom": -4.026990019166667, "band_gap": 0.1365000000000003, "pretty_formula": "EuHfF7", "e_above_hull": 0, "elements": "['Eu', 'F', 'Hf']", "spacegroup.number": 4 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.892224, 0.892224, 0.892224 ], [ 0.107776, 0.107776, 0.107776 ] ]
[ 81, 79, 8, 8 ]
[ [ 3.4107522507899333, 0, 5.710913486380261 ], [ 1.5755721387854515, 3.0250294794847266, 5.710913486380261 ], [ 0, 0, 6.65189925 ] ]
{ "object": { "material_id": "mp-996981", "formation_energy_per_atom": -0.7728573258333333, "band_gap": 0, "pretty_formula": "TlAuO2", "e_above_hull": 0.0125093960416666, "elements": "['Tl', 'Au', 'O']", "spacegroup.number": 166 } }
[ [ 0, 0, 0 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.5, 0.5, 0 ] ]
[ 94, 32, 32, 32 ]
[ [ 4.272764, 0, 2.6163133780560203e-16 ], [ -2.6163133780560203e-16, 4.272764, 2.6163133780560203e-16 ], [ 0, 0, 4.272764 ] ]
{ "object": { "material_id": "mp-21484", "formation_energy_per_atom": -0.38145012875, "band_gap": 0, "pretty_formula": "PuGe3", "e_above_hull": 0, "elements": "['Pu', 'Ge']", "spacegroup.number": 221 } }
[ [ 0.6666666666666666, 0.3333333333333333, 0.5 ], [ 0.3333333333333333, 0.6666666666666666, 0 ], [ 0.148301, 0.175013, 0.5 ], [ 0.824987, 0.973287, 0.5 ], [ 0.026713, 0.851699, 0.5 ], [ 0.849712, 0.826027, 0 ], [ 0.17...
[ 3, 49, 42, 42, 42, 42, 42, 42, 34, 34, 34, 34, 34, 34 ]
[ [ 9.45605848, 0, 5.790165875041093e-16 ], [ -4.728029718809708, 8.189186586910331, 5.790165875041093e-16 ], [ 0, 0, 4.515288 ] ]
{ "object": { "material_id": "mp-1222592", "formation_energy_per_atom": -0.6676897826711305, "band_gap": 0.0484, "pretty_formula": "LiIn(MoSe)6", "e_above_hull": 0.07175349142857, "elements": "['In', 'Li', 'Mo', 'Se']", "spacegroup.number": 174 } }
[ [ 0.701247, 0.201247, 0.5 ], [ 0.298753, 0.798753, 0.5 ], [ 0, 0, 0 ], [ 0.728467, 0.5, 0.228467 ], [ 0.271533, 0.5, 0.771533 ] ]
[ 20, 20, 48, 46, 46 ]
[ [ 5.0893925592401885, 0, -2.673986914210055 ], [ -1.065984032239213, 4.00457913163534, -3.9848646979411715 ], [ 0, 0, 5.74909755 ] ]
{ "object": { "material_id": "mp-1068286", "formation_energy_per_atom": -0.6622349859999996, "band_gap": 0, "pretty_formula": "Ca2CdPd2", "e_above_hull": 0, "elements": "['Ca', 'Cd', 'Pd']", "spacegroup.number": 71 } }
[ [ 0, 0, 0 ], [ 0.132322, 0.867678, 0.5 ], [ 0.5, 0.132322, 0.867678 ], [ 0.867678, 0.5, 0.132322 ], [ 0.5, 0.867678, 0.132322 ], [ 0.132322, 0.5, 0.867678 ], [ 0.867678, 0.132322, 0.5 ], [ 0.544928, ...
[ 67, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 5, 5, 5, 5, 5, 5 ]
[ [ 5.775401650903648, 0, -1.4432841263896743 ], [ -1.8483479495869006, 5.471642722850102, -1.4432841263896743 ], [ 0, 0, 5.95301086 ] ]
{ "object": { "material_id": "mp-1105128", "formation_energy_per_atom": -0.3478323355263162, "band_gap": 0, "pretty_formula": "Ho(Co2B)6", "e_above_hull": 0, "elements": "['B', 'Co', 'Ho']", "spacegroup.number": 166 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 58, 49, 29, 47 ]
[ [ 4.2610882618156145, 0, 2.4601404550000003 ], [ 1.4203627539385384, 4.017392540218959, 2.4601404550000003 ], [ 0, 0, 4.92028091 ] ]
{ "object": { "material_id": "mp-1226682", "formation_energy_per_atom": -0.2317828204166661, "band_gap": 0, "pretty_formula": "CeInCuAg", "e_above_hull": 0.047777685937504, "elements": "['Ag', 'Ce', 'Cu', 'In']", "spacegroup.number": 216 } }
[ [ 0, 0, 0 ], [ 0.337724, 0.337724, 0 ], [ 0.662276, 0.662276, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.75, 0.5 ] ]
[ 55, 15, 15, 77, 77 ]
[ [ 3.8444874572693597, 0, -6.78483301195596 ], [ -0.26718466879978503, 3.835191802486517, -6.78483301195596 ], [ 0, 0, 7.7983359 ] ]
{ "object": { "material_id": "mp-1207365", "formation_energy_per_atom": -0.6500854229195412, "band_gap": 0, "pretty_formula": "Cs(PIr)2", "e_above_hull": 0, "elements": "['Cs', 'Ir', 'P']", "spacegroup.number": 139 } }
[ [ 0, 0, 0.750878 ], [ 0, 0, 0.250878 ], [ 0.6666666666666666, 0.3333333333333333, 0.968844 ], [ 0.3333333333333333, 0.6666666666666666, 0.468844 ], [ 0.6666666666666666, 0.3333333333333333, 0.550278 ], [ 0.3333333333333333, 0.66...
[ 38, 38, 50, 50, 80, 80 ]
[ [ 5.00596041, 0, 3.065266696382436e-16 ], [ -2.5029806120780407, 4.335288650372523, 3.065266696382436e-16 ], [ 0, 0, 8.308712 ] ]
{ "object": { "material_id": "mp-1019259", "formation_energy_per_atom": -0.5517879022222223, "band_gap": 0, "pretty_formula": "SrSnHg", "e_above_hull": 0, "elements": "['Sr', 'Sn', 'Hg']", "spacegroup.number": 186 } }
[ [ 0.00445, 0.00445, 0 ], [ 0.74271, 0.24271, 0.5 ], [ 0.24271, 0.74271, 0.5 ], [ 0.38775, 0.38775, 0 ], [ 0.622379, 0.622379, 0 ] ]
[ 56, 48, 48, 48, 31 ]
[ [ 4.575116294019098, 0, -4.957333944767895 ], [ -0.6991919015979043, 4.521373661680591, -4.957333944767895 ], [ 0, 0, 6.74587644 ] ]
{ "object": { "material_id": "mp-1227962", "formation_energy_per_atom": -0.2966955015, "band_gap": 0, "pretty_formula": "BaCd3Ga", "e_above_hull": 0.0010694489999998, "elements": "['Ba', 'Cd', 'Ga']", "spacegroup.number": 107 } }
[ [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.6666666666666666, 0.3333333333333333, 0.842064 ], [ 0.6666666666666666, 0.3333333333333333, 0.657936 ], [ 0.3333333333333333, 0.6666666666666666, ...
[ 70, 70, 70, 70, 31, 31, 31, 31, 32, 32, 32, 32 ]
[ [ 4.2448895, 0, 2.5992451694546043e-16 ], [ -2.1224442508236483, 3.67618243145738, 2.5992451694546043e-16 ], [ 0, 0, 16.618017 ] ]
{ "object": { "material_id": "mp-12846", "formation_energy_per_atom": -0.611367126666666, "band_gap": 0, "pretty_formula": "YbGaGe", "e_above_hull": 0, "elements": "['Ga', 'Ge', 'Yb']", "spacegroup.number": 194 } }
[ [ 0.663884, 0.336116, 0.754951 ], [ 0.336116, 0.663884, 0.254951 ], [ 0.974167, 0.025833, 0.013237 ], [ 0.025833, 0.974167, 0.513237 ], [ 0.329967, 0.163445, 0.243081 ], [ 0.836555, 0.670033, 0.243081 ], [ 0.829283, ...
[ 56, 56, 23, 23, 34, 34, 34, 34, 34, 34 ]
[ [ 7.03568979, 0, 4.3081174905586067e-16 ], [ -3.45023694000262, 6.131622613872416, 4.3081174905586067e-16 ], [ 0, 0, 5.902194 ] ]
{ "object": { "material_id": "mp-676597", "formation_energy_per_atom": -1.4946193204062503, "band_gap": 0, "pretty_formula": "BaVSe3", "e_above_hull": 0.0226691450000018, "elements": "['Ba', 'Se', 'V']", "spacegroup.number": 36 } }
[ [ 0.696504, 0, 0.5 ], [ 0.81673, 0.5, 0.5 ], [ 0.906675, 0, 0 ], [ 0.589026, 0.5, 0 ], [ 0.079854, 0, 0.5 ], [ 0.389659, 0.5, 0.5 ], [ 0.741262, 0.259469, 0.861497 ], [ 0.418868, 0.296429, 0.8...
[ 3, 3, 22, 52, 52, 52, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 8.445114, 0, 5.17114091426725e-16 ], [ -3.071514284210526e-16, 5.016163495220065, 0.06678034804954802 ], [ 0, 0, 5.21670423 ] ]
{ "object": { "material_id": "mp-756432", "formation_energy_per_atom": -1.9159377205555552, "band_gap": 1.5033, "pretty_formula": "Li2Ti(TeO4)3", "e_above_hull": 0.0238401308333298, "elements": "['Li', 'O', 'Te', 'Ti']", "spacegroup.number": 3 } }
[ [ 0.836348, 0.663652, 0.5 ], [ 0.336348, 0.836348, 0.172695 ], [ 0.163652, 0.336348, 0.5 ], [ 0.663652, 0.163652, 0.827305 ], [ 0.25, 0.25, 0 ], [ 0.75, 0.75, 0 ] ]
[ 90, 90, 90, 90, 32, 32 ]
[ [ 5.865282790236368, 0, -1.531899536538009 ], [ -3.49891396981476, 4.707349917021044, -1.531899536538009 ], [ 0, 0, 6.06203418 ] ]
{ "object": { "material_id": "mp-16370", "formation_energy_per_atom": -0.5759733066666671, "band_gap": 0, "pretty_formula": "Th2Ge", "e_above_hull": 0.0036363000000001, "elements": "['Th', 'Ge']", "spacegroup.number": 140 } }
[ [ 0.342904, 0.657096, 0.984158 ], [ 0.657096, 0.342904, 0.484158 ], [ 0.510529, 0.489471, 0.763029 ], [ 0.489471, 0.510529, 0.263029 ], [ 0.86801, 0.13199, 0.547324 ], [ 0.13199, 0.86801, 0.047324 ], [ 0.280932, ...
[ 55, 55, 55, 55, 3, 3, 3, 3, 53, 53, 53, 53, 53, 53, 53, 53 ]
[ [ 10.55065969, 0, 6.460415809125753e-16 ], [ -9.419267143481978, 4.753296369248583, 6.460415809125753e-16 ], [ 0, 0, 13.573601 ] ]
{ "object": { "material_id": "mp-1190087", "formation_energy_per_atom": -1.5551246834410917, "band_gap": 3.7263, "pretty_formula": "CsLiI2", "e_above_hull": 0.0237542618750006, "elements": "['Cs', 'I', 'Li']", "spacegroup.number": 36 } }
[ [ 0.805723, 0.805723, 0 ], [ 0.194277, 0.194277, 0 ], [ 0.399696, 0.399696, 0 ], [ 0, 0, 0 ], [ 0.600304, 0.600304, 0 ], [ 0.05325, 0.55325, 0.5 ], [ 0.645588, 0.145588, 0.5 ], [ 0.854412, 0.35441...
[ 62, 62, 90, 90, 90, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 3.9219811178611748, 0, -13.737421158995266 ], [ -0.0768182748467694, 3.9212287412887754, -13.737421158995266 ], [ 0, 0, 14.28631079 ] ]
{ "object": { "material_id": "mp-675813", "formation_energy_per_atom": -4.128825371785715, "band_gap": 2.9398, "pretty_formula": "Sm2Th3O9", "e_above_hull": 0.0583084779464275, "elements": "['O', 'Sm', 'Th']", "spacegroup.number": 119 } }
[ [ 0.588741, 0, 0 ], [ 0, 0.588741, 0 ], [ 0.411259, 0.411259, 0 ], [ 0.251099, 0, 0.5 ], [ 0, 0.251099, 0.5 ], [ 0.748901, 0.748901, 0.5 ], [ 0.3333333333333333, 0.6666666666666666, 0.5 ], [ 0.6666666...
[ 62, 62, 62, 47, 47, 47, 32, 32, 32 ]
[ [ 7.27850592, 0, 4.456799488751531e-16 ], [ -3.639252875288774, 6.303371077223475, 4.456799488751531e-16 ], [ 0, 0, 4.302112 ] ]
{ "object": { "material_id": "mp-1206436", "formation_energy_per_atom": -0.6491881700000006, "band_gap": 0, "pretty_formula": "SmAgGe", "e_above_hull": 0, "elements": "['Ag', 'Ge', 'Sm']", "spacegroup.number": 189 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ] ]
[ 37, 79, 17, 17, 17 ]
[ [ 5.163533, 0, 3.161752080370865e-16 ], [ -3.161752080370865e-16, 5.163533, 3.161752080370865e-16 ], [ 0, 0, 5.163533 ] ]
{ "object": { "material_id": "mp-1110997", "formation_energy_per_atom": -1.3228080894999998, "band_gap": 0, "pretty_formula": "RbAuCl3", "e_above_hull": 0.0537029372500006, "elements": "['Au', 'Cl', 'Rb']", "spacegroup.number": 221 } }
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.74804, 0.25196, 0.25196 ], [ 0.25196, 0.25196, 0.74804 ], [ 0.25196, 0.74804, 0.74804 ], [ 0.25196, 0.74804, 0.2...
[ 19, 19, 47, 83, 35, 35, 35, 35, 35, 35 ]
[ [ 6.964703992680243, 0, 4.021073725000001 ], [ 2.321567997560081, 6.56638589624163, 4.021073725000001 ], [ 0, 0, 8.04214745 ] ]
{ "object": { "material_id": "mp-1112477", "formation_energy_per_atom": -1.3733396077666664, "band_gap": 1.5861, "pretty_formula": "K2AgBiBr6", "e_above_hull": 0.033870047000001, "elements": "['Ag', 'Bi', 'Br', 'K']", "spacegroup.number": 225 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 57, 67, 12, 12 ]
[ [ 4.735904702768832, 0, 2.7342758550000004 ], [ 1.5786349009229441, 4.465053773841469, 2.7342758550000004 ], [ 0, 0, 5.46855171 ] ]
{ "object": { "material_id": "mp-973091", "formation_energy_per_atom": -0.0820585287499997, "band_gap": 0, "pretty_formula": "LaHoMg2", "e_above_hull": 0.0117048237500001, "elements": "['Ho', 'La', 'Mg']", "spacegroup.number": 225 } }
[ [ 0.188376, 0.376753, 0.834611 ], [ 0.623247, 0.811624, 0.834611 ], [ 0.188376, 0.811624, 0.834611 ], [ 0.811624, 0.623247, 0.334611 ], [ 0.376753, 0.188376, 0.334611 ], [ 0.811624, 0.188376, 0.334611 ], [ 0.66666666...
[ 5, 5, 5, 5, 5, 5, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
[ [ 7.51640863, 0, 4.602472884906521e-16 ], [ -3.7582049444020234, 6.5094004554191205, 4.602472884906521e-16 ], [ 0, 0, 4.890471 ] ]
{ "object": { "material_id": "mp-1106065", "formation_energy_per_atom": -0.2353988947499999, "band_gap": 0, "pretty_formula": "B3Rh7", "e_above_hull": 0.0054004587499996, "elements": "['B', 'Rh']", "spacegroup.number": 186 } }
[ [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.251718 ], [ 0, 0, 0.748282 ], [ 0, 0.5, 0.217691 ], [ 0, 0.5, 0.782309 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.217691 ], [ 0.5, 0, 0.782309 ...
[ 56, 56, 46, 46, 8, 8, 8, 8, 8 ]
[ [ 4.095562, 0, 2.507808447004766e-16 ], [ -2.507808447004766e-16, 4.095562, 2.507808447004766e-16 ], [ 0, 0, 8.460847 ] ]
{ "object": { "material_id": "mp-984876", "formation_energy_per_atom": -1.772701726111111, "band_gap": 0, "pretty_formula": "Ba2Pd2O5", "e_above_hull": 0.0683929546666775, "elements": "['Ba', 'Pd', 'O']", "spacegroup.number": 123 } }
[ [ 0.6666666666666666, 0.3333333333333333, 0 ], [ 0.6666666666666666, 0.3333333333333333, 0.667796 ], [ 0.6666666666666666, 0.3333333333333333, 0.332204 ], [ 0, 0, 0.806047 ], [ 0, 0, 0.193953 ], [ 0.3333333333333333, 0.666666666...
[ 70, 70, 70, 47, 47, 47, 50, 50, 50 ]
[ [ 4.82074197, 0, 2.951853111537903e-16 ], [ -2.4103709529391866, 4.174885029620159, 2.951853111537903e-16 ], [ 0, 0, 10.888971 ] ]
{ "object": { "material_id": "mp-11069", "formation_energy_per_atom": -0.5724032972222225, "band_gap": 0, "pretty_formula": "YbAgSn", "e_above_hull": 0, "elements": "['Ag', 'Sn', 'Yb']", "spacegroup.number": 187 } }
[ [ 0.498028, 0.263983, 0.733611 ], [ 0.50258, 0.749869, 0.747699 ], [ 0.501972, 0.736017, 0.266388 ], [ 0.49742, 0.25013, 0.252301 ], [ 0, 0.5, 0.5 ], [ 0, 0.000003, 0 ], [ 0, 0.5, 0 ], [ 0, 0, ...
[ 3, 3, 3, 3, 3, 25, 25, 27, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 4.8368343854753695, 0, -1.389318711951257 ], [ -0.8868080699569101, 4.921975782754728, 2.811453565705529 ], [ 0, 0, 5.83131943 ] ]
{ "object": { "material_id": "mp-1174009", "formation_energy_per_atom": -2.0277354567205457, "band_gap": 0.9091, "pretty_formula": "Li5Mn2CoO8", "e_above_hull": 0.0453304268750001, "elements": "['Co', 'Li', 'Mn', 'O']", "spacegroup.number": 2 } }
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.783504, 0.216496, 0.216496 ], [ 0.216496, 0.216496, 0.783504 ], [ 0.216496, 0.783504, 0.783504 ], [ 0.216496, 0.7835...
[ 55, 55, 55, 21, 17, 17, 17, 17, 17, 17 ]
[ [ 7.081996585433427, 0, 4.088792635000001 ], [ 2.3606655284778095, 6.676970413199935, 4.088792635000001 ], [ 0, 0, 8.17758527 ] ]
{ "object": { "material_id": "mp-1112966", "formation_energy_per_atom": -2.42266013787931, "band_gap": 4.116099999999999, "pretty_formula": "Cs3ScCl6", "e_above_hull": 0.0373838950000005, "elements": "['Cl', 'Cs', 'Sc']", "spacegroup.number": 225 } }