position
listlengths
1
20
node_class
listlengths
1
20
unitcell
listlengths
3
3
labels
dict
[ [ 0.743609, 0.709074, 0.767937 ], [ 0.259263, 0.283363, 0.229236 ], [ 0.400307, 0.743136, 0.0551 ], [ 0.603177, 0.253554, 0.945209 ], [ 0.628072, 0.861917, 0.396078 ], [ 0.367697, 0.139349, 0.604806 ], [ 0.986947, ...
[ 19, 19, 66, 66, 66, 66, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
[ [ 3.918267816211538, 0, -0.5054858717727568 ], [ -2.0427617162719534, 6.852450026171301, -0.43278196561267784 ], [ 0, 0, 15.18898003 ] ]
{ "object": { "material_id": "mp-680676", "formation_energy_per_atom": -1.6597689233749997, "band_gap": 0.8910999999999998, "pretty_formula": "K2Dy4Cu4S9", "e_above_hull": 0.0001028036842054, "elements": "['Cu', 'Dy', 'K', 'S']", "spacegroup.number": 5 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.745738, 0.745738, 0.745738 ], [ 0.254262, 0.254262, 0.254262 ] ]
[ 11, 58, 34, 34 ]
[ [ 4.113880154716316, 0, 6.133314370522961 ], [ 1.8664532322900784, 3.666109962759254, 6.133314370522961 ], [ 0, 0, 7.3852253 ] ]
{ "object": { "material_id": "mp-999491", "formation_energy_per_atom": -1.8703280815598056, "band_gap": 0.0745999999999993, "pretty_formula": "NaCeSe2", "e_above_hull": 0, "elements": "['Ce', 'Na', 'Se']", "spacegroup.number": 166 } }
[ [ 0.03251, 0.061142, 0.635993 ], [ 0.270354, 0.635993, 0.061142 ], [ 0.614007, 0.979646, 0.21749 ], [ 0.188858, 0.21749, 0.979646 ], [ 0.894742, 0.605258, 0.605258 ], [ 0.644742, 0.355258, 0.355258 ], [ 0.614415, ...
[ 20, 20, 20, 20, 32, 32, 46, 46, 46, 46 ]
[ [ 8.127090696726263, 0, 4.423991650945122 ], [ 6.645407103384065, 4.678479203799617, 1.3609628945626406 ], [ 0, 0, 5.78495455 ] ]
{ "object": { "material_id": "mp-1078326", "formation_energy_per_atom": -0.7921471879999992, "band_gap": 0, "pretty_formula": "Ca2GePd2", "e_above_hull": 0, "elements": "['Ca', 'Ge', 'Pd']", "spacegroup.number": 43 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 30, 49, 45, 45 ]
[ [ 3.8476842110389318, 0, 2.2214615150000006 ], [ 1.282561403679644, 3.627631463320053, 2.2214615150000006 ], [ 0, 0, 4.44292303 ] ]
{ "object": { "material_id": "mp-1187922", "formation_energy_per_atom": -0.4278575524999999, "band_gap": 0, "pretty_formula": "ZnInRh2", "e_above_hull": 0, "elements": "['In', 'Rh', 'Zn']", "spacegroup.number": 225 } }
[ [ 0, 0.462848, 0.6666666666666666 ], [ 0.462848, 0, 0.3333333333333333 ], [ 0.537152, 0.537152, 0 ], [ 0.538689, 0.538689, 0.5 ], [ 0, 0.461311, 0.166667 ], [ 0.461311, 0, 0.833333 ], [ 0.574956, 0.898882, 0....
[ 3, 3, 3, 5, 5, 5, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
[ [ 4.99485584, 0, 3.058467108329232e-16 ], [ -2.4974277607008664, 4.325672137652455, 3.058467108329232e-16 ], [ 0, 0, 11.233425 ] ]
{ "object": { "material_id": "mp-12403", "formation_energy_per_atom": -3.2542144465277776, "band_gap": 8.2555, "pretty_formula": "LiBF4", "e_above_hull": 0, "elements": "['Li', 'B', 'F']", "spacegroup.number": 152 } }
[ [ 0.029142, 0.529142, 0.726202 ], [ 0.69706, 0.19706, 0.726202 ], [ 0.19706, 0.029142, 0.726202 ], [ 0.529142, 0.69706, 0.726202 ], [ 0.970858, 0.470858, 0.273798 ], [ 0.30294, 0.80294, 0.273798 ], [ 0.80294, 0.9...
[ 26, 26, 26, 26, 26, 26, 26, 26, 27, 27, 14, 14, 5, 5, 5, 5 ]
[ [ 4.955917731217012, 0, -2.328042648606943 ], [ -1.0935981724623802, 4.833752537705888, -2.328042648606943 ], [ 0, 0, 6.43907945 ] ]
{ "object": { "material_id": "mp-1105487", "formation_energy_per_atom": -0.3290516497916664, "band_gap": 0, "pretty_formula": "Fe4CoSiB2", "e_above_hull": 0.0466703881249994, "elements": "['B', 'Co', 'Fe', 'Si']", "spacegroup.number": 140 } }
[ [ 0.3333333333333333, 0.6666666666666666, 0 ], [ 0.6666666666666666, 0.3333333333333333, 0 ], [ 0, 0, 0 ], [ 0.836347, 0.672694, 0.5 ], [ 0.327306, 0.163653, 0.5 ], [ 0.836347, 0.163653, 0.5 ] ]
[ 69, 13, 27, 27, 27, 27 ]
[ [ 5.01839873, 0, 3.0728829707698214e-16 ], [ -2.5092000977406235, 4.346060363451486, 3.0728829707698214e-16 ], [ 0, 0, 3.892395 ] ]
{ "object": { "material_id": "mp-1216604", "formation_energy_per_atom": -0.2661645894444445, "band_gap": 0, "pretty_formula": "TmAlCo4", "e_above_hull": 0.0761429469230776, "elements": "['Al', 'Co', 'Tm']", "spacegroup.number": 187 } }
[ [ 0.25, 0.75, 0.5 ], [ 0, 0, 0 ], [ 0.604246, 0.604246, 0 ], [ 0.395755, 0.395755, 0 ], [ 0.687466, 0.687466, 0 ], [ 0.312534, 0.312534, 0 ], [ 0.415002, 0.915002, 0.5 ], [ 0.915318, 0.415318, ...
[ 11, 57, 73, 73, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 3.8648824292870327, 0, -10.522711361188376 ], [ -0.12223057064509865, 3.8629491169068495, -10.522711361188376 ], [ 0, 0, 11.21002991 ] ]
{ "object": { "material_id": "mp-1220741", "formation_energy_per_atom": -3.372324930595612, "band_gap": 2.3705, "pretty_formula": "NaLaTa2O7", "e_above_hull": 0.0485348931818183, "elements": "['La', 'Na', 'O', 'Ta']", "spacegroup.number": 119 } }
[ [ 0, 0, 0.002856 ], [ 0, 0, 0.502856 ], [ 0.3333333333333333, 0.6666666666666666, 0.137014 ], [ 0.6666666666666666, 0.3333333333333333, 0.869862 ], [ 0.6666666666666666, 0.3333333333333333, 0.637014 ], [ 0.3333333333333333, 0.66...
[ 92, 92, 13, 13, 13, 13, 13, 13, 6, 6, 6, 6, 6, 6 ]
[ [ 3.38756805, 0, 2.0742871846631705e-16 ], [ -1.6937840726188584, 2.9337199608557523, 2.0742871846631705e-16 ], [ 0, 0, 17.426267 ] ]
{ "object": { "material_id": "mp-568155", "formation_energy_per_atom": -0.1805040564285706, "band_gap": 0, "pretty_formula": "U(AlC)3", "e_above_hull": 0, "elements": "['Al', 'C', 'U']", "spacegroup.number": 186 } }
[ [ 0.999998, 0, 0 ], [ 0.750005, 0.249999, 0.5 ], [ 0.536176, 0.036175, 0.500001 ], [ 0.205139, 0.205143, 0.000001 ], [ 0.963824, 0.463823, 0.499999 ], [ 0.794858, 0.794861, 0.999999 ] ]
[ 41, 23, 8, 8, 8, 8 ]
[ [ 3.7034194376424763, 0, -4.311248634614151 ], [ -0.5086210598290077, 3.6684450131047797, -4.311159490622626 ], [ 0, 0, 5.68346707 ] ]
{ "object": { "material_id": "mp-754611", "formation_energy_per_atom": -2.800240263333334, "band_gap": 0, "pretty_formula": "NbVO4", "e_above_hull": 0.0257743524256177, "elements": "['Nb', 'O', 'V']", "spacegroup.number": 119 } }
[ [ 0.999973, 0.500021, 0.000014 ], [ 0.499974, 0.500021, 0.000015 ], [ 0.49997, 0.00002, 0.000012 ], [ 0.999972, 0.000022, 0.000013 ], [ 0.999968, 0.50001, 0.500009 ], [ 0.499971, 0.500016, 0.500009 ], [ 0.999958, ...
[ 3, 3, 23, 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.264703251649044, 0, 3.0138019392510556 ], [ -3.497380386688881, 5.010768289277131, 0.003495101466824807 ], [ 0, 0, 6.10680833 ] ]
{ "object": { "material_id": "mp-1299257", "formation_energy_per_atom": -2.251736327916668, "band_gap": 0, "pretty_formula": "LiV3O4", "e_above_hull": 0.0512157319791448, "elements": "['Li', 'O', 'V']", "spacegroup.number": 71 } }
[ [ 0.3333333333333333, 0.6666666666666666, 0.240363 ], [ 0.6666666666666666, 0.3333333333333333, 0.740363 ], [ 0.3333333333333333, 0.6666666666666666, 0.499712 ], [ 0.6666666666666666, 0.3333333333333333, 0.999712 ], [ 0.3333333333333333, 0.6666...
[ 3, 3, 22, 22, 8, 8, 8, 8 ]
[ [ 2.90057866, 0, 1.7760921858220594e-16 ], [ -1.4502899937713276, 2.5119744220063542, 1.7760921858220594e-16 ], [ 0, 0, 10.251775 ] ]
{ "object": { "material_id": "mp-755000", "formation_energy_per_atom": -2.924878704166667, "band_gap": 0, "pretty_formula": "LiTiO2", "e_above_hull": 0.0544429562499981, "elements": "['Li', 'Ti', 'O']", "spacegroup.number": 186 } }
[ [ 0, 0, 0 ], [ 0.5, 0, 0.682401 ], [ 0, 0.5, 0.682401 ], [ 0.5, 0, 0.317599 ], [ 0, 0.5, 0.317599 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.857237 ], [ 0.5, 0.5, 0.142763 ] ]
[ 56, 12, 12, 12, 12, 14, 14, 14 ]
[ [ 4.625698, 0, 2.832423124761157e-16 ], [ -2.832423124761157e-16, 4.625698, 2.832423124761157e-16 ], [ 0, 0, 8.617857 ] ]
{ "object": { "material_id": "mp-1079433", "formation_energy_per_atom": -0.2524653612500001, "band_gap": 0, "pretty_formula": "BaMg4Si3", "e_above_hull": 0, "elements": "['Ba', 'Mg', 'Si']", "spacegroup.number": 123 } }
[ [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.336834 ], [ 0.5, 0.5, 0.663166 ], [ 0, 0, 0.822515 ], [ 0, 0, 0.177485 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.176655 ], [ 0, 0.5, 0.5 ], [ 0, 0.5, 0.82334...
[ 38, 20, 20, 26, 26, 26, 8, 8, 8, 8, 8, 8 ]
[ [ 4.018184, 0, 2.460428086992554e-16 ], [ -2.460428086992554e-16, 4.018184, 2.460428086992554e-16 ], [ 0, 0, 9.955984 ] ]
{ "object": { "material_id": "mp-1218406", "formation_energy_per_atom": -2.2912798655555555, "band_gap": 0, "pretty_formula": "SrCa2(FeO2)3", "e_above_hull": 0.0732150738888881, "elements": "['Ca', 'Fe', 'O', 'Sr']", "spacegroup.number": 123 } }
[ [ 0, 0, 0 ], [ 0.369814, 0.369814, 0 ], [ 0.630186, 0.630186, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.75, 0.5 ] ]
[ 65, 32, 32, 44, 44 ]
[ [ 3.970864204980105, 0, -4.238494343294175 ], [ -0.6203374597890752, 3.922109632630725, -4.238494343294175 ], [ 0, 0, 5.807977 ] ]
{ "object": { "material_id": "mp-21079", "formation_energy_per_atom": -0.6558678579999991, "band_gap": 0, "pretty_formula": "Tb(GeRu)2", "e_above_hull": 0, "elements": "['Ge', 'Ru', 'Tb']", "spacegroup.number": 139 } }
[ [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.776635, 0.223365, 0.223365 ], [ 0.223365, 0.223365, 0.776635 ], [ 0.223365, 0.776635, 0.776635 ], [ 0.223365, 0.7766...
[ 19, 37, 37, 77, 9, 9, 9, 9, 9, 9 ]
[ [ 5.587369387612584, 0, 3.2258692200000008 ], [ 1.8624564625375282, 5.26782237729998, 3.2258692200000008 ], [ 0, 0, 6.45173844 ] ]
{ "object": { "material_id": "mp-1114404", "formation_energy_per_atom": -2.5403429773, "band_gap": 2.5943, "pretty_formula": "KRb2IrF6", "e_above_hull": 0.008821309, "elements": "['F', 'Ir', 'K', 'Rb']", "spacegroup.number": 225 } }
[ [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0.76616, 0.237811, 0.5 ], [ 0.23384, 0.762189, 0.5 ], [ 0.762189, 0.23384, 0 ], [ 0.237811, 0.76616, 0 ], [ 0.347051, 0.197464, 0.5 ], [ 0.652949, 0.80253...
[ 70, 70, 31, 31, 31, 31, 34, 34, 34, 34, 34, 34, 34, 34 ]
[ [ 6.16622286, 0, 3.775722544164119e-16 ], [ -2.913470849615431, 5.434518558955128, 3.775722544164119e-16 ], [ 0, 0, 10.664957 ] ]
{ "object": { "material_id": "mp-1104171", "formation_energy_per_atom": -1.2799084927678572, "band_gap": 1.6244, "pretty_formula": "Yb(GaSe2)2", "e_above_hull": 0.0035593071428579, "elements": "['Ga', 'Se', 'Yb']", "spacegroup.number": 66 } }
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ] ]
[ 69, 69, 77, 78 ]
[ [ 4.185316971258493, 0, 2.4163938800000007 ], [ 1.3951056570861644, 3.9459546823893636, 2.4163938800000007 ], [ 0, 0, 4.83278776 ] ]
{ "object": { "material_id": "mp-1187565", "formation_energy_per_atom": -1.098461538333333, "band_gap": 0, "pretty_formula": "Tm2IrPt", "e_above_hull": 0.0417150000000008, "elements": "['Ir', 'Pt', 'Tm']", "spacegroup.number": 225 } }
[ [ 0, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.759831, 0.244902 ], [ 0, 0.254051, 0.237766 ], [ 0.5, 0.240169, 0.755098 ], [ 0, 0.745949, 0.762234 ] ]
[ 20, 39, 39, 52, 52, 52, 52 ]
[ [ 4.422032, 0, 2.707713667263584e-16 ], [ -4.3969185985786537e-16, 7.180713004990435, 2.3121924481258547 ], [ 0, 0, 7.76245609 ] ]
{ "object": { "material_id": "mp-1227380", "formation_energy_per_atom": -1.72567429047619, "band_gap": 0.6114999999999995, "pretty_formula": "Ca(YTe2)2", "e_above_hull": 0.0098173153571439, "elements": "['Ca', 'Te', 'Y']", "spacegroup.number": 10 } }
[ [ 0.880542, 0.119458, 0.75 ], [ 0.119458, 0.880542, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.071024, 0.928976, 0.75 ], [ 0.928976, 0.071024, 0.25 ], [ 0.684957, 0.315043, 0.948687 ], [ 0.315043...
[ 68, 68, 31, 31, 31, 31, 31, 31, 31, 31, 28, 28 ]
[ [ 7.85145151, 0, 4.807627480191077e-16 ], [ -6.770462620394981, 3.97569197998482, 4.807627480191077e-16 ], [ 0, 0, 6.593659 ] ]
{ "object": { "material_id": "mp-1095496", "formation_energy_per_atom": -0.5267406766666666, "band_gap": 0, "pretty_formula": "ErGa4Ni", "e_above_hull": 0, "elements": "['Er', 'Ga', 'Ni']", "spacegroup.number": 63 } }
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ] ]
[ 21, 21, 46, 45 ]
[ [ 4.012322984193777, 0, 2.3165157550000006 ], [ 1.3374409947312593, 3.7828543872454197, 2.3165157550000006 ], [ 0, 0, 4.63303151 ] ]
{ "object": { "material_id": "mp-1186951", "formation_energy_per_atom": -0.9530694349999996, "band_gap": 0, "pretty_formula": "Sc2PdRh", "e_above_hull": 0.0164214950000003, "elements": "['Pd', 'Rh', 'Sc']", "spacegroup.number": 225 } }
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.748758, 0.251242, 0.251242 ], [ 0.251242, 0.251242, 0.748758 ], [ 0.251242, 0.748758, 0.748758 ], [ 0.251242, 0.7487...
[ 19, 19, 83, 79, 17, 17, 17, 17, 17, 17 ]
[ [ 6.629352932271526, 0, 3.827458700000001 ], [ 2.2097843107571755, 6.250213884384158, 3.827458700000001 ], [ 0, 0, 7.6549174 ] ]
{ "object": { "material_id": "mp-1112073", "formation_energy_per_atom": -1.5059147025999997, "band_gap": 0.9908, "pretty_formula": "K2BiAuCl6", "e_above_hull": 0.0679880210000005, "elements": "['Au', 'Bi', 'Cl', 'K']", "spacegroup.number": 225 } }
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
[ 69, 69, 12, 48 ]
[ [ 4.558967035201126, 0, 2.6321208450000007 ], [ 1.5196556784003754, 4.2982353410621945, 2.6321208450000007 ], [ 0, 0, 5.26424169 ] ]
{ "object": { "material_id": "mp-1187598", "formation_energy_per_atom": -0.1769323433333332, "band_gap": 0, "pretty_formula": "Tm2MgCd", "e_above_hull": 0.0089452899999997, "elements": "['Cd', 'Mg', 'Tm']", "spacegroup.number": 225 } }
[ [ 0.5, 0, 0.35004 ], [ 0.64996, 0.64996, 0.64996 ], [ 0, 0.35004, 0.5 ], [ 0.35004, 0.5, 0 ], [ 0, 0.85004, 0.5 ], [ 0.85004, 0.5, 0 ], [ 0.5, 0, 0.85004 ], [ 0.14996, 0.14996, 0.14996 ], ...
[ 70, 70, 70, 70, 70, 70, 70, 70, 51, 51, 51, 51, 51, 51 ]
[ [ 7.715182334503157, 0, -2.7277288727286386 ], [ -3.857591165968827, 6.681543897249262, -2.7277288727286386 ], [ 0, 0, 8.18318662 ] ]
{ "object": { "material_id": "mp-1295", "formation_energy_per_atom": -1.0644687907142856, "band_gap": 0, "pretty_formula": "Yb4Sb3", "e_above_hull": 0, "elements": "['Sb', 'Yb']", "spacegroup.number": 220 } }
[ [ 0.6666666666666666, 0.3333333333333333, 0.102822 ], [ 0.3333333333333333, 0.6666666666666666, 0.440622 ], [ 0, 0, 0.777559 ], [ 0, 0, 0.222441 ], [ 0.6666666666666666, 0.3333333333333333, 0.559378 ], [ 0.3333333333333333, 0.66...
[ 20, 20, 20, 20, 20, 20, 35, 35, 7, 7, 7, 17 ]
[ [ 3.70076791, 0, 2.26606678768437e-16 ], [ -1.850383867178773, 3.2049590742738507, 2.26606678768437e-16 ], [ 0, 0, 20.514499 ] ]
{ "object": { "material_id": "mp-1227023", "formation_energy_per_atom": -1.6912717625000002, "band_gap": 2.4139000000000004, "pretty_formula": "Ca6Br2N3Cl", "e_above_hull": 0.0010444566666665, "elements": "['Br', 'Ca', 'Cl', 'N']", "spacegroup.number": 164 } }
[ [ 0.631996, 0.631996, 0.25 ], [ 0.368004, 0.368004, 0.75 ], [ 0.201922, 0.798078, 0.5 ], [ 0.201922, 0.798078, 0 ], [ 0.798078, 0.201922, 0.5 ], [ 0.798078, 0.201922, 0 ], [ 0.013854, 0.013854, 0.25 ], [ ...
[ 59, 59, 59, 59, 59, 59, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49 ]
[ [ 6.64477897, 0, 4.0687536483260733e-16 ], [ -1.3470089765056732, 6.506815993815055, 4.0687536483260733e-16 ], [ 0, 0, 10.646523 ] ]
{ "object": { "material_id": "mp-1189599", "formation_energy_per_atom": -0.5143553206249996, "band_gap": 0, "pretty_formula": "Pr3In5", "e_above_hull": 0, "elements": "['In', 'Pr']", "spacegroup.number": 63 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 3, 14, 77, 77 ]
[ [ 3.5633106967934993, 0, 2.0572783900000005 ], [ 1.1877702322644998, 3.3595215429029937, 2.0572783900000005 ], [ 0, 0, 4.11455678 ] ]
{ "object": { "material_id": "mp-865933", "formation_energy_per_atom": -0.6974914508333336, "band_gap": 0, "pretty_formula": "LiSiIr2", "e_above_hull": 0, "elements": "['Li', 'Si', 'Ir']", "spacegroup.number": 225 } }
[ [ 0.348271, 0.65787, 0.15739 ], [ 0.657483, 0.151502, 0.342404 ], [ 0.842375, 0.842355, 0.848371 ], [ 0.154249, 0.345921, 0.65427 ], [ 0.851563, 0.648151, 0.351466 ], [ 0.645375, 0.35205, 0.852958 ], [ 0.35288, 0...
[ 13, 13, 13, 32, 46, 46, 46, 46 ]
[ [ 4.9305495554208205, 0, -0.018081528986567865 ], [ 0.01929706798483188, 4.930658058080314, 0.013367706055367967 ], [ 0, 0, 4.92967684 ] ]
{ "object": { "material_id": "mp-1228473", "formation_energy_per_atom": -0.7834801931249995, "band_gap": 0, "pretty_formula": "Al3GePd4", "e_above_hull": 0.0173273437500007, "elements": "['Al', 'Ge', 'Pd']", "spacegroup.number": 146 } }
[ [ 0.626402, 0.626402, 0.626402 ], [ 0.373598, 0.373598, 0.373598 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ] ]
[ 67, 67, 13, 13, 13, 26 ]
[ [ 4.7311513491325385, 0, 2.566243591951763 ], [ 1.5274810668928718, 4.477789039099816, 2.566243591951763 ], [ 0, 0, 5.38232294 ] ]
{ "object": { "material_id": "mp-1224034", "formation_energy_per_atom": -0.4070828116666671, "band_gap": 0, "pretty_formula": "Ho2Al3Fe", "e_above_hull": 0.0062593003472208, "elements": "['Al', 'Fe', 'Ho']", "spacegroup.number": 166 } }
[ [ 0.6666666666666666, 0.3333333333333333, 0 ], [ 0.3333333333333333, 0.6666666666666666, 0.5 ], [ 0, 0, 0.5 ] ]
[ 38, 15, 78 ]
[ [ 4.13821224, 0, 2.533924186954199e-16 ], [ -2.0691063639413145, 3.5837967852521113, 2.533924186954199e-16 ], [ 0, 0, 4.52449 ] ]
{ "object": { "material_id": "mp-1217967", "formation_energy_per_atom": -1.0931137133333335, "band_gap": 0, "pretty_formula": "SrPPt", "e_above_hull": 0, "elements": "['P', 'Pt', 'Sr']", "spacegroup.number": 187 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.75, 0.5 ] ]
[ 26, 28, 28, 28 ]
[ [ 3.22673228979458, 0, -2.8915981460915208 ], [ -0.6437031942679403, 3.161874043615941, -2.8915981460915208 ], [ 0, 0, 4.3327983 ] ]
{ "object": { "material_id": "mp-1007855", "formation_energy_per_atom": -0.0727300224999991, "band_gap": 0, "pretty_formula": "FeNi3", "e_above_hull": 0.0170325225, "elements": "['Fe', 'Ni']", "spacegroup.number": 139 } }
[ [ 0.186789, 0.186789, 0.04896 ], [ 0.813211, 0.813211, 0.95104 ], [ 0.315605, 0.315605, 0.450317 ], [ 0.684395, 0.684395, 0.549683 ], [ 0.218107, 0.218107, 0.38224 ], [ 0.781893, 0.781893, 0.61776 ], [ 0.092805, ...
[ 40, 40, 40, 40, 1, 1, 35, 35, 35, 35 ]
[ [ 10.221987410114652, 0, 1.7787395199195293 ], [ 9.611265671878627, 3.4803159047865058, 1.7787395199195293 ], [ 0, 0, 5.9761669 ] ]
{ "object": { "material_id": "mp-642803", "formation_energy_per_atom": -1.1725442380000004, "band_gap": 0, "pretty_formula": "Zr2HBr2", "e_above_hull": 0.0236931244999993, "elements": "['Br', 'H', 'Zr']", "spacegroup.number": 12 } }
[ [ 0.333383, 0.333391, 0.544777 ], [ 0.663998, 0.663991, 0.42501 ], [ 0.663998, 0.663991, 0.07499 ], [ 0.333383, 0.333391, 0.955223 ], [ 0.991873, 0.991635, 0.488295 ], [ 0.991873, 0.991635, 0.011705 ], [ 0.83478, ...
[ 41, 41, 41, 41, 13, 13, 13, 13, 27, 27, 27, 27 ]
[ [ 4.92407211, 0, 3.0151245741411266e-16 ], [ 2.3632601817634216, 4.319408953598927, 3.0148638100981843e-16 ], [ 0, 0, 7.973511 ] ]
{ "object": { "material_id": "mp-1220492", "formation_energy_per_atom": -0.3760302658333347, "band_gap": 0, "pretty_formula": "NbAlCo", "e_above_hull": 0.048146903166665, "elements": "['Al', 'Co', 'Nb']", "spacegroup.number": 38 } }
[ [ 0.873224, 0.370363, 0.634039 ], [ 0.629637, 0.126776, 0.365961 ], [ 0.36898, 0.63102, 0 ], [ 0.130337, 0.869663, 0.5 ], [ 0.245476, 0.245044, 0.881937 ], [ 0.754956, 0.754524, 0.118063 ], [ 0.624492, 0.375508, ...
[ 92, 92, 92, 92, 92, 92, 29, 29, 29, 28, 28, 28, 51, 51, 51, 51, 51, 51, 51, 51 ]
[ [ 6.725235150146588, 0, 4.738646254399617 ], [ 0.01995212193508634, 6.725205553557266, 4.738646254399617 ], [ 0, 0, 9.48794558 ] ]
{ "object": { "material_id": "mp-1217232", "formation_energy_per_atom": -0.3951260884999996, "band_gap": 0, "pretty_formula": "U6Cu3Ni3Sb8", "e_above_hull": 0, "elements": "['Cu', 'Ni', 'Sb', 'U']", "spacegroup.number": 5 } }
[ [ 0.400446, 0.400446, 0.400446 ], [ 0.001323, 0.001323, 0.001323 ], [ 0.600189, 0.600189, 0.600189 ], [ 0.199739, 0.199739, 0.199739 ], [ 0.798144, 0.798144, 0.798144 ], [ 0.950804, 0.950804, 0.950804 ], [ 0.550019, ...
[ 25, 48, 48, 48, 48, 16, 16, 16, 16, 16 ]
[ [ 4.1338455784446095, 0, 16.59944156755819 ], [ 2.0358323226373987, 3.597786266654936, 16.59944156755819 ], [ 0, 0, 17.106436 ] ]
{ "object": { "material_id": "mp-1221678", "formation_energy_per_atom": -0.8493889793556036, "band_gap": 0.2534999999999998, "pretty_formula": "MnCd4S5", "e_above_hull": 0.0165845505000001, "elements": "['Cd', 'Mn', 'S']", "spacegroup.number": 160 } }
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ] ]
[ 14, 14, 77 ]
[ [ 3.5029797645001954, 0, 2.0224463100000003 ], [ 1.1676599215000654, 3.302640994449791, 2.0224463100000003 ], [ 0, 0, 4.04489262 ] ]
{ "object": { "material_id": "mp-1206741", "formation_energy_per_atom": -0.5083639400000001, "band_gap": 0, "pretty_formula": "Si2Ir", "e_above_hull": 0.0129523266666673, "elements": "['Ir', 'Si']", "spacegroup.number": 225 } }
[ [ 0.737918, 0.13591, 0.879727 ], [ 0.262082, 0.86409, 0.120273 ], [ 0.737918, 0.86409, 0.620273 ], [ 0.262082, 0.13591, 0.379727 ], [ 0.798044, 0.41857, 0.121126 ], [ 0.201956, 0.58143, 0.878874 ], [ 0.798044, 0....
[ 19, 19, 19, 19, 51, 51, 51, 51, 34, 34, 34, 34, 34, 34, 34, 34 ]
[ [ 6.595472, 0, 4.038561836832996e-16 ], [ -3.7712588753865145e-16, 6.1589331356799555, 2.5340319273822227 ], [ 0, 0, 13.53459756 ] ]
{ "object": { "material_id": "mp-9576", "formation_energy_per_atom": -0.9368062675468742, "band_gap": 1.5589000000000002, "pretty_formula": "KSbSe2", "e_above_hull": 0, "elements": "['K', 'Sb', 'Se']", "spacegroup.number": 13 } }
[ [ 0, 0.5, 0.274027 ], [ 0.5, 0, 0.725973 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.367922 ], [ 0, 0.5, 0.632078 ] ]
[ 65, 65, 16, 16, 16, 16 ]
[ [ 3.870371, 0, 2.3699187283313703e-16 ], [ -2.3699187283313703e-16, 3.870371, 2.3699187283313703e-16 ], [ 0, 0, 8.003959 ] ]
{ "object": { "material_id": "mp-7135", "formation_energy_per_atom": -2.0033022654166666, "band_gap": 0, "pretty_formula": "TbS2", "e_above_hull": 0.0593360358333319, "elements": "['S', 'Tb']", "spacegroup.number": 129 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.253287, 0.253287, 0.253287 ], [ 0.746713, 0.746713, 0.746713 ], [ 0.543178, 0.972248, 0.240542 ], [ 0.240542, 0.543178, 0.972248 ], [ 0.972248, 0.240542, 0.543178 ], [ ...
[ 71, 21, 5, 5, 8, 8, 8, 8, 8, 8 ]
[ [ 4.436864473764778, 0, 3.9985446772630624 ], [ 1.7792018528958682, 4.064505766413416, 3.9985446772630624 ], [ 0, 0, 5.97278223 ] ]
{ "object": { "material_id": "mp-1222283", "formation_energy_per_atom": -3.5035982273333337, "band_gap": 4.4957, "pretty_formula": "LuSc(BO3)2", "e_above_hull": 0, "elements": "['B', 'Lu', 'O', 'Sc']", "spacegroup.number": 148 } }
[ [ 0.249993, 0.273222, 0.273227 ], [ 0.249993, 0.908764, 0.908777 ], [ 0.749988, 0.726766, 0.726763 ], [ 0.749986, 0.091373, 0.091375 ], [ 0.708585, 0.20571, 0.60566 ], [ 0.208596, 0.394309, 0.794255 ], [ 0.791447, ...
[ 23, 23, 23, 23, 32, 32, 32, 32, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.2299588334061005, 0, 0.6716091869097773 ], [ -0.8088633517014452, 6.729870119609197, -0.4986045811813374 ], [ 0, 0, 6.79681632 ] ]
{ "object": { "material_id": "mp-755199", "formation_energy_per_atom": -2.1596761255000017, "band_gap": 0.0129999999999999, "pretty_formula": "VGeO3", "e_above_hull": 0.0422805113749991, "elements": "['Ge', 'O', 'V']", "spacegroup.number": 15 } }
[ [ 0.758256, 0.241744, 0.498067 ], [ 0.241744, 0.758256, 0.998067 ], [ 0.092794, 0.907206, 0.668442 ], [ 0.907206, 0.092794, 0.168442 ], [ 0.426591, 0.573409, 0.628646 ], [ 0.573409, 0.426591, 0.128646 ], [ 0.425851, ...
[ 41, 41, 41, 41, 16, 16, 16, 16, 16, 16, 16, 16 ]
[ [ 3.36034878, 0, 2.0576201887228566e-16 ], [ -1.6793450723673797, 2.910626058284177, 2.0576201887228566e-16 ], [ 0, 0, 39.328969 ] ]
{ "object": { "material_id": "mp-554074", "formation_energy_per_atom": -1.346036627916667, "band_gap": 0, "pretty_formula": "NbS2", "e_above_hull": 0.0031358091666655, "elements": "['Nb', 'S']", "spacegroup.number": 36 } }
[ [ 0, 0, 0.5 ], [ 0.6666666666666666, 0.3333333333333333, 0.649943 ], [ 0.3333333333333333, 0.6666666666666666, 0.350057 ], [ 0, 0, 0 ], [ 0.6666666666666666, 0.3333333333333333, 0.247845 ], [ 0.3333333333333333, 0.66666666666666...
[ 3, 3, 3, 64, 83, 83 ]
[ [ 4.69534161, 0, 2.87506753679494e-16 ], [ -2.34767041395494, 4.066285339476072, 2.87506753679494e-16 ], [ 0, 0, 7.36653 ] ]
{ "object": { "material_id": "mp-1077469", "formation_energy_per_atom": -0.6797354716666669, "band_gap": 0, "pretty_formula": "Li3GdBi2", "e_above_hull": 0, "elements": "['Bi', 'Gd', 'Li']", "spacegroup.number": 164 } }
[ [ 0.762283, 0.735863, 0.006191 ], [ 0.237717, 0.264137, 0.993809 ], [ 0.510051, 0.763494, 0.443719 ], [ 0.489949, 0.236506, 0.556281 ], [ 0.077295, 0.249149, 0.408542 ], [ 0.922705, 0.750851, 0.591458 ], [ 0.611297, ...
[ 3, 3, 3, 3, 3, 3, 3, 3, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 4.7704553730485175, 0, 1.642773780857709 ], [ 1.7527145893100047, 4.695217577925461, 0.6365327154316096 ], [ 0, 0, 7.57033267 ] ]
{ "object": { "material_id": "mp-11737", "formation_energy_per_atom": -2.674883458148148, "band_gap": 4.9652, "pretty_formula": "Li4SiO4", "e_above_hull": 0.0172040099999977, "elements": "['Li', 'Si', 'O']", "spacegroup.number": 2 } }
[ [ 0.665501, 0.332693, 0.563501 ], [ 0.324952, 0.662517, 0.449564 ], [ 0.324952, 0.662517, 0.050436 ], [ 0.665501, 0.332693, 0.936499 ], [ 0.678481, 0.839196, 0.75 ], [ 0.836773, 0.67479, 0.25 ], [ 0.836759, 0.161...
[ 62, 62, 62, 62, 13, 13, 13, 13, 26, 26, 26, 26 ]
[ [ 5.48335607, 0, 3.357587229855355e-16 ], [ -2.7306044982024416, 4.741854836759877, 3.350555546740777e-16 ], [ 0, 0, 8.718805 ] ]
{ "object": { "material_id": "mp-1219102", "formation_energy_per_atom": -0.222613686666668, "band_gap": 0, "pretty_formula": "SmAlFe", "e_above_hull": 0.0526012577916681, "elements": "['Al', 'Fe', 'Sm']", "spacegroup.number": 38 } }
[ [ 0.674368, 0.174368, 0.5 ], [ 0.325632, 0.825632, 0.5 ], [ 0.174368, 0.325632, 0.5 ], [ 0.825632, 0.674368, 0.5 ], [ 0.878897, 0.378897, 0 ], [ 0.121103, 0.621103, 0 ], [ 0.378897, 0.121103, 0 ], [ 0...
[ 68, 68, 68, 68, 28, 28, 28, 28, 50, 50 ]
[ [ 7.25686, 0, 4.443545185430231e-16 ], [ -4.443545185430231e-16, 7.25686, 4.443545185430231e-16 ], [ 0, 0, 3.66742 ] ]
{ "object": { "material_id": "mp-1080713", "formation_energy_per_atom": -0.6087899209999996, "band_gap": 0, "pretty_formula": "Er2Ni2Sn", "e_above_hull": 0, "elements": "['Er', 'Ni', 'Sn']", "spacegroup.number": 127 } }
[ [ 0.62004, 0, 0.25 ], [ 0.37996, 0, 0.75 ], [ 0, 0.62004, 0.25 ], [ 0, 0.37996, 0.75 ], [ 0.37996, 0.37996, 0.25 ], [ 0.62004, 0.62004, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.259456, ...
[ 59, 59, 59, 59, 59, 59, 41, 41, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
[ [ 9.512796, 0, 5.824907586170873e-16 ], [ -4.756398002875719, 8.238322995358695, 5.824907586170873e-16 ], [ 0, 0, 6.277668 ] ]
{ "object": { "material_id": "mp-1209745", "formation_energy_per_atom": -0.9260690094444448, "band_gap": 0, "pretty_formula": "Pr3NbSb5", "e_above_hull": 0.060911793888887, "elements": "['Nb', 'Pr', 'Sb']", "spacegroup.number": 193 } }
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.770362, 0.229638, 0.229638 ], [ 0.229638, 0.229638, 0.770362 ], [ 0.229638, 0.770362, 0.770362 ], [ 0.229638, 0.7703...
[ 37, 37, 37, 83, 9, 9, 9, 9, 9, 9 ]
[ [ 6.055964120199679, 0, 3.4964125150000007 ], [ 2.018654706733227, 5.709617728020823, 3.4964125150000007 ], [ 0, 0, 6.99282503 ] ]
{ "object": { "material_id": "mp-1114494", "formation_energy_per_atom": -2.87024511075, "band_gap": 4.5178, "pretty_formula": "Rb3BiF6", "e_above_hull": 0.0190369574999991, "elements": "['Bi', 'F', 'Rb']", "spacegroup.number": 225 } }
[ [ 0.169797, 0.339594, 0.75 ], [ 0.830203, 0.169797, 0.25 ], [ 0.830203, 0.660406, 0.25 ], [ 0.169797, 0.830203, 0.75 ], [ 0.660406, 0.830203, 0.75 ], [ 0.339594, 0.169797, 0.25 ], [ 0.6666666666666666, 0.33333333...
[ 22, 22, 22, 22, 22, 22, 31, 31 ]
[ [ 5.69844823, 0, 3.4892931924882003e-16 ], [ -2.8492243484177577, 4.935000794566657, 3.4892931924882003e-16 ], [ 0, 0, 4.651062 ] ]
{ "object": { "material_id": "mp-30672", "formation_energy_per_atom": -0.3213696256249996, "band_gap": 0, "pretty_formula": "Ti3Ga", "e_above_hull": 0, "elements": "['Ti', 'Ga']", "spacegroup.number": 194 } }
[ [ 0.3333333333333333, 0.6666666666666666, 0.75 ], [ 0.6666666666666666, 0.3333333333333333, 0.25 ], [ 0.167503, 0.335006, 0.25 ], [ 0.664994, 0.832497, 0.25 ], [ 0.167503, 0.832497, 0.25 ], [ 0.832497, 0.664994, 0.75 ], ...
[ 23, 23, 77, 77, 77, 77, 77, 77 ]
[ [ 5.46586033, 0, 3.346874178860498e-16 ], [ -2.7329304995966153, 4.7335737061381336, 3.346874178860498e-16 ], [ 0, 0, 4.357791 ] ]
{ "object": { "material_id": "mp-865496", "formation_energy_per_atom": -0.5185941725000003, "band_gap": 0, "pretty_formula": "VIr3", "e_above_hull": 0, "elements": "['V', 'Ir']", "spacegroup.number": 194 } }
[ [ 0.220004, 0.779996, 0 ], [ 0.779996, 0.220004, 0 ], [ 0.6668, 0.6668, 0.855599 ], [ 0.3332, 0.3332, 0.144401 ], [ 0.80823, 0.80823, 0.166007 ], [ 0.19177, 0.19177, 0.833993 ], [ 0.734403, 0.223262, 0.284648...
[ 41, 41, 17, 17, 17, 17, 17, 17, 17, 17 ]
[ [ 6.076084714992748, 0, 4.240550052298511 ], [ 2.1616740646140338, 5.678553574823747, 4.240550052298511 ], [ 0, 0, 8.73878335 ] ]
{ "object": { "material_id": "mp-31040", "formation_energy_per_atom": -1.7467072010000002, "band_gap": 1.0799, "pretty_formula": "NbCl4", "e_above_hull": 0, "elements": "['Cl', 'Nb']", "spacegroup.number": 12 } }
[ [ 0, 0, 0 ], [ 0.396567, 0.205059, 0.601625 ], [ 0.603433, 0.794941, 0.398375 ], [ 0.794941, 0.396567, 0.191508 ], [ 0.205059, 0.603433, 0.808492 ] ]
[ 23, 79, 79, 79, 79 ]
[ [ 4.974579039587271, 0, -0.8187543775159648 ], [ -3.584552919792832, 3.449263252682476, -0.8187543775159648 ], [ 0, 0, 5.04150725 ] ]
{ "object": { "material_id": "mp-1069697", "formation_energy_per_atom": 0.0068874860000001, "band_gap": 0, "pretty_formula": "VAu4", "e_above_hull": 0.0165301006666682, "elements": "['Au', 'V']", "spacegroup.number": 87 } }
[ [ 0.835258, 0.335258, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.164742, 0.664742, 0.5 ], [ 0, 0, 0 ], [ 0.666577, 0.666577, 0 ], [ 0.333423, 0.333423, 0 ] ]
[ 39, 39, 39, 14, 16, 16 ]
[ [ 5.144043001453028, 0, -4.617827559773437 ], [ -0.5223024184419571, 3.813493177999232, -5.741949123568055 ], [ 0, 0, 6.9127064 ] ]
{ "object": { "material_id": "mp-1216052", "formation_energy_per_atom": -1.8208004127083333, "band_gap": 0, "pretty_formula": "Y3SiS2", "e_above_hull": 0, "elements": "['S', 'Si', 'Y']", "spacegroup.number": 71 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.720614, 0.720614, 0.720614 ], [ 0.279386, 0.279386, 0.279386 ] ]
[ 81, 81, 45, 45, 45, 16, 16 ]
[ [ 4.9974742336439135, 0, 2.9419774000413104 ], [ 1.6819895915348242, 4.705917522641396, 2.9419774000413104 ], [ 0, 0, 5.79913632 ] ]
{ "object": { "material_id": "mp-1077922", "formation_energy_per_atom": -0.4550350889880953, "band_gap": 0, "pretty_formula": "Tl2Rh3S2", "e_above_hull": 0, "elements": "['Rh', 'S', 'Tl']", "spacegroup.number": 166 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 70, 61, 80, 80 ]
[ [ 4.630095321081447, 0, 2.6731867800000004 ], [ 1.543365107027149, 4.365295732102394, 2.6731867800000004 ], [ 0, 0, 5.34637356 ] ]
{ "object": { "material_id": "mp-865911", "formation_energy_per_atom": -0.5763190818749999, "band_gap": 0, "pretty_formula": "YbPmHg2", "e_above_hull": 0, "elements": "['Hg', 'Pm', 'Yb']", "spacegroup.number": 225 } }
[ [ 0, 0.5, 0.319379 ], [ 0.5, 0, 0.680621 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.82851 ], [ 0.5, 0, 0.17149 ] ]
[ 20, 20, 25, 25, 14, 14 ]
[ [ 3.921729, 0, 2.401366433486675e-16 ], [ -2.401366433486675e-16, 3.921729, 2.401366433486675e-16 ], [ 0, 0, 7.905645 ] ]
{ "object": { "material_id": "mp-21096", "formation_energy_per_atom": -0.3390135259770114, "band_gap": 0, "pretty_formula": "CaMnSi", "e_above_hull": 0.0470249960833344, "elements": "['Ca', 'Mn', 'Si']", "spacegroup.number": 129 } }
[ [ 0, 0, 0 ], [ 0.324476, 0.675524, 0.5 ], [ 0.675524, 0.324476, 0.5 ], [ 0.73655, 0.26345, 0 ], [ 0.26345, 0.73655, 0 ], [ 0.604956, 0.604956, 0.230012 ], [ 0.045354, 0.329297, 0.439594 ], [ 0.670703,...
[ 56, 69, 69, 9, 9, 9, 9, 9, 9, 9, 9 ]
[ [ 6.278152203362699, 0, 0.5428759283001036 ], [ -2.5114817860054024, 5.753925123526637, 0.5428759283001036 ], [ 0, 0, 4.27151866 ] ]
{ "object": { "material_id": "mp-7693", "formation_energy_per_atom": -4.431923943939394, "band_gap": 7.2461, "pretty_formula": "BaTm2F8", "e_above_hull": 0, "elements": "['Ba', 'F', 'Tm']", "spacegroup.number": 12 } }
[ [ 0, 0, 0 ], [ 0.3333333333333333, 0.6666666666666666, 0.5 ], [ 0.6666666666666666, 0.3333333333333333, 0.5 ] ]
[ 20, 80, 80 ]
[ [ 5.01733202, 0, 3.0722297992762615e-16 ], [ -2.5086660350261942, 4.345136974092213, 3.0722297992762615e-16 ], [ 0, 0, 3.618853 ] ]
{ "object": { "material_id": "mp-11287", "formation_energy_per_atom": -0.4469216666666666, "band_gap": 0, "pretty_formula": "CaHg2", "e_above_hull": 0.0021443316666671, "elements": "['Ca', 'Hg']", "spacegroup.number": 191 } }
[ [ 0.740086, 0.740086, 0.27858 ], [ 0.002001, 0.002001, 0.002441 ], [ 0.259694, 0.259694, 0.722271 ], [ 0.87665, 0.87665, 0.453767 ], [ 0.122232, 0.122232, 0.535972 ], [ 0.635785, 0.635785, 0.026265 ], [ 0.363552, ...
[ 27, 28, 28, 34, 34, 34, 34 ]
[ [ 5.495341594076412, 0, 3.0071884149827937 ], [ 4.295421873187472, 3.4275545461639134, 3.0071884149827937 ], [ 0, 0, 6.16464687 ] ]
{ "object": { "material_id": "mp-1226512", "formation_energy_per_atom": -0.5515325249107141, "band_gap": 0, "pretty_formula": "Co(NiSe2)2", "e_above_hull": 0.0192310861904738, "elements": "['Co', 'Ni', 'Se']", "spacegroup.number": 8 } }
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.518232, 0.018232, 0.834703 ], [ 0.18353, 0.68353, 0.165297 ], [ 0.018232, 0.18353, 0.5 ], [ 0.68353, 0.518232, 0.5 ], [ 0.481768, 0.981768, 0.165297 ], [ 0.81647, ...
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 32, 32, 32, 32, 32, 32, 1, 1 ]
[ [ 7.007947196692139, 0, -5.836694310195139 ], [ -1.538468943147439, 6.83699036291525, -5.836694310195139 ], [ 0, 0, 9.12021515 ] ]
{ "object": { "material_id": "mp-643912", "formation_energy_per_atom": -0.6515217083333336, "band_gap": 0, "pretty_formula": "Ca5Ge3H", "e_above_hull": 0, "elements": "['Ca', 'Ge', 'H']", "spacegroup.number": 140 } }
[ [ 0.708405, 0.778531, 0.83329 ], [ 0.291595, 0.221469, 0.16671 ], [ 0.791595, 0.778531, 0.33329 ], [ 0.208405, 0.221469, 0.6666666666666666 ], [ 0.720219, 0.095239, 0.991905 ], [ 0.779781, 0.095239, 0.491905 ], [ 0.2...
[ 57, 57, 57, 57, 75, 75, 75, 75, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
[ [ 5.374654, 0, 3.291026408812259e-16 ], [ -3.71444917290779e-16, 6.066155850803569, 3.61799049785411 ], [ 0, 0, 11.27883928 ] ]
{ "object": { "material_id": "mp-989614", "formation_energy_per_atom": -0.9169203799999992, "band_gap": 1.4051, "pretty_formula": "LaReN3", "e_above_hull": 0.042172034, "elements": "['La', 'N', 'Re']", "spacegroup.number": 14 } }
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
[ 61, 61, 12, 50 ]
[ [ 4.6919081960457065, 0, 2.7088744600000005 ], [ 1.5639693986819023, 4.4235734695048805, 2.7088744600000005 ], [ 0, 0, 5.41774892 ] ]
{ "object": { "material_id": "mp-863703", "formation_energy_per_atom": -0.4383025674999992, "band_gap": 0, "pretty_formula": "Pm2MgSn", "e_above_hull": 0, "elements": "['Pm', 'Mg', 'Sn']", "spacegroup.number": 225 } }
[ [ 0.490931, 0.160024, 0.508694 ], [ 0.493882, 0.649453, 0.28949 ], [ 0.994493, 0.843594, 0.509265 ], [ 0.496291, 0.183872, 0.988716 ], [ 0.013477, 0.797538, 0.002064 ], [ 0.004796, 0.320869, 0.259121 ], [ 0.483966, ...
[ 3, 3, 3, 26, 26, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.032482507099082, 0, -0.07182259927583565 ], [ -0.022481622121075066, 5.314261445412051, -0.11817036977069845 ], [ 0, 0, 6.7229606 ] ]
{ "object": { "material_id": "mp-850922", "formation_energy_per_atom": -2.482849521333333, "band_gap": 1.8551, "pretty_formula": "Li3Fe2(SiO4)2", "e_above_hull": 0.0735170696666731, "elements": "['Fe', 'Li', 'O', 'Si']", "spacegroup.number": 1 } }
[ [ 0.5, 0, 0.866414 ], [ 0, 0.5, 0.133586 ], [ 0, 0.5, 0.677915 ], [ 0.5, 0, 0.322085 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ] ]
[ 64, 64, 35, 35, 8, 8 ]
[ [ 3.906437, 0, 2.3920027840603946e-16 ], [ -2.3920027840603946e-16, 3.906437, 2.3920027840603946e-16 ], [ 0, 0, 8.778753 ] ]
{ "object": { "material_id": "mp-29797", "formation_energy_per_atom": -3.312321567500001, "band_gap": 0.0774999999999999, "pretty_formula": "GdBrO", "e_above_hull": 0, "elements": "['Br', 'Gd', 'O']", "spacegroup.number": 129 } }
[ [ 0, 0.5, 0.740499 ], [ 0.5, 0, 0.259501 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.372607 ], [ 0.5, 0, 0.627393 ] ]
[ 57, 57, 28, 28, 51, 51, 51, 51 ]
[ [ 4.447341, 0, 2.723210960183394e-16 ], [ -2.723210960183394e-16, 4.447341, 2.723210960183394e-16 ], [ 0, 0, 9.93493 ] ]
{ "object": { "material_id": "mp-1079572", "formation_energy_per_atom": -0.8689537312499995, "band_gap": 0, "pretty_formula": "LaNiSb2", "e_above_hull": 0, "elements": "['La', 'Ni', 'Sb']", "spacegroup.number": 129 } }
[ [ 0, 0, 0 ], [ 0.211165, 0.211165, 0.211165 ], [ 0.788835, 0.788835, 0.788835 ], [ 0.391293, 0.391293, 0.391293 ], [ 0.608707, 0.608707, 0.608707 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, ...
[ 56, 56, 56, 75, 75, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.364963918734603, 0, 5.638202968720473 ], [ 2.253835160033122, 4.868579353437984, 5.638202968720473 ], [ 0, 0, 7.78281186 ] ]
{ "object": { "material_id": "mp-38972", "formation_energy_per_atom": -2.6871007539285725, "band_gap": 0, "pretty_formula": "Ba3Re2O9", "e_above_hull": 0, "elements": "['Ba', 'O', 'Re']", "spacegroup.number": 166 } }
[ [ 0, 0, 0 ], [ 0.646044, 0.646044, 0 ], [ 0.353956, 0.353956, 0 ], [ 0.25, 0.75, 0.5 ], [ 0.75, 0.25, 0.5 ], [ 0.5, 0.5, 0 ] ]
[ 59, 5, 5, 45, 45, 6 ]
[ [ 3.6692827237225076, 0, -4.530969141529057 ], [ -0.46016227495668194, 3.6403140506438665, -4.530969141529057 ], [ 0, 0, 5.83037881 ] ]
{ "object": { "material_id": "mp-568924", "formation_energy_per_atom": -0.5661074872222223, "band_gap": 0, "pretty_formula": "PrB2Rh2C", "e_above_hull": 0, "elements": "['B', 'C', 'Pr', 'Rh']", "spacegroup.number": 139 } }
[ [ 0, 0.5, 0.819181 ], [ 0.5, 0, 0.180819 ], [ 0, 0.5, 0.369987 ], [ 0.5, 0, 0.630013 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ] ]
[ 93, 93, 34, 34, 8, 8 ]
[ [ 3.881253, 0, 2.376582031565531e-16 ], [ -2.376582031565531e-16, 3.881253, 2.376582031565531e-16 ], [ 0, 0, 6.982533 ] ]
{ "object": { "material_id": "mp-1018828", "formation_energy_per_atom": -2.567476800364583, "band_gap": 0, "pretty_formula": "NpSeO", "e_above_hull": 0, "elements": "['Np', 'Se', 'O']", "spacegroup.number": 129 } }
[ [ 0.6666666666666666, 0.3333333333333333, 0.25 ], [ 0.3333333333333333, 0.6666666666666666, 0.75 ], [ 0.851734, 0.148266, 0.75 ], [ 0.296532, 0.148266, 0.75 ], [ 0.851734, 0.703468, 0.75 ], [ 0.148266, 0.851734, 0.25 ], ...
[ 67, 67, 13, 13, 13, 13, 13, 13 ]
[ [ 6.23658471, 0, 3.818806751356412e-16 ], [ -3.1182930676505163, 5.4010403802645754, 3.818806751356412e-16 ], [ 0, 0, 4.625745 ] ]
{ "object": { "material_id": "mp-1184638", "formation_energy_per_atom": -0.4204447037499998, "band_gap": 0, "pretty_formula": "HoAl3", "e_above_hull": 0.0017262645833335, "elements": "['Al', 'Ho']", "spacegroup.number": 194 } }
[ [ 0.155494, 0.655494, 0.810987 ], [ 0.344506, 0.155494, 0.5 ], [ 0.655494, 0.844506, 0.5 ], [ 0.844506, 0.344506, 0.189013 ], [ 0.25, 0.25, 0 ], [ 0.75, 0.75, 0 ] ]
[ 49, 49, 49, 49, 47, 47 ]
[ [ 5.5147422777219335, 0, -1.5018685621034848 ], [ -3.2196363963162775, 4.477312125059993, -1.5018685621034848 ], [ 0, 0, 5.71559197 ] ]
{ "object": { "material_id": "mp-19974", "formation_energy_per_atom": -0.0135648888888889, "band_gap": 0, "pretty_formula": "In2Ag", "e_above_hull": 0.0024523523148145, "elements": "['In', 'Ag']", "spacegroup.number": 140 } }
[ [ 0.565532, 0.11232, 0.75 ], [ 0.065532, 0.38768, 0.25 ], [ 0.934468, 0.61232, 0.75 ], [ 0.434468, 0.88768, 0.25 ], [ 0.67393, 0.820878, 0.927829 ], [ 0.17393, 0.679122, 0.072171 ], [ 0.82607, 0.320878, 0.572...
[ 5, 5, 5, 5, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
[ [ 4.89773, 0, 2.998994683793983e-16 ], [ -3.3890434646756163e-16, 5.534728, 3.3890434646756163e-16 ], [ 0, 0, 7.708901 ] ]
{ "object": { "material_id": "mp-20517", "formation_energy_per_atom": -0.2580220141666665, "band_gap": 0, "pretty_formula": "BPd3", "e_above_hull": 0, "elements": "['B', 'Pd']", "spacegroup.number": 62 } }
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
[ 20, 20, 20, 33, 35, 35, 35 ]
[ [ 5.965888, 0, 3.6530528216358023e-16 ], [ -3.6530528216358023e-16, 5.965888, 3.6530528216358023e-16 ], [ 0, 0, 5.965888 ] ]
{ "object": { "material_id": "mp-27294", "formation_energy_per_atom": -2.015761335357143, "band_gap": 2.2924999999999995, "pretty_formula": "Ca3AsBr3", "e_above_hull": 0, "elements": "['Ca', 'As', 'Br']", "spacegroup.number": 221 } }
[ [ 0.25, 0.005236, 0.301677 ], [ 0.25, 0.505236, 0.198323 ], [ 0.75, 0.994764, 0.698323 ], [ 0.75, 0.494764, 0.801677 ], [ 0.25, 0.676584, 0.58047 ], [ 0.25, 0.176584, 0.91953 ], [ 0.75, 0.323416, 0.41953 ],...
[ 63, 63, 63, 63, 30, 30, 30, 30, 79, 79, 79, 79 ]
[ [ 4.692672, 0, 2.873432872124204e-16 ], [ -4.62029539633417e-16, 7.545515, 4.62029539633417e-16 ], [ 0, 0, 8.011503 ] ]
{ "object": { "material_id": "mp-1102568", "formation_energy_per_atom": -0.6218019966666676, "band_gap": 0, "pretty_formula": "EuZnAu", "e_above_hull": 0, "elements": "['Au', 'Eu', 'Zn']", "spacegroup.number": 62 } }
[ [ 0.000655, 0.000819, 0.989019 ], [ 0.999541, 0.999427, 0.503242 ], [ 0.500678, 0.500486, 0.249824 ], [ 0.500185, 0.499993, 0.738071 ], [ 0.500008, 0.000999, 0.701607 ], [ 0.499788, 0.999271, 0.304669 ], [ 0.001319, ...
[ 56, 63, 26, 26, 8, 8, 8, 8, 8 ]
[ [ 3.9730694378421703, 0, 0.011910333498549794 ], [ 0.022656429380116593, 3.992181617105035, 0.009773578326677928 ], [ 0, 0, 7.74381045 ] ]
{ "object": { "material_id": "mp-639347", "formation_energy_per_atom": -2.361748105555556, "band_gap": 0, "pretty_formula": "BaEuFe2O5", "e_above_hull": 0.0078831400000147, "elements": "['Ba', 'Eu', 'Fe', 'O']", "spacegroup.number": 99 } }
[ [ 0.5, 0.174607, 0.674607 ], [ 0.5, 0.825393, 0.325393 ], [ 0.5, 0.325393, 0.174607 ], [ 0.5, 0.674607, 0.825393 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0, 0.619153, 0.119153 ], [ 0, 0.380847, 0.88...
[ 68, 68, 68, 68, 12, 12, 29, 29, 29, 29 ]
[ [ 3.581666, 0, 2.1931379012574518e-16 ], [ -4.679505232102746e-16, 7.642212, 4.679505232102746e-16 ], [ 0, 0, 7.642212 ] ]
{ "object": { "material_id": "mp-1205745", "formation_energy_per_atom": -0.2404720159999996, "band_gap": 0, "pretty_formula": "Er2MgCu2", "e_above_hull": 0, "elements": "['Cu', 'Er', 'Mg']", "spacegroup.number": 127 } }
[ [ 0.667849, 0.667849, 0.332151 ], [ 0.335704, 0.335704, 0.664296 ], [ 0.996449, 0.996449, 0.003551 ] ]
[ 41, 75, 42 ]
[ [ 6.904960142178687, 0, 1.8537287182966915 ], [ 6.411354902770253, 2.563786843531539, 0.9193158970402376 ], [ 0, 0, 2.77304462 ] ]
{ "object": { "material_id": "mp-1220357", "formation_energy_per_atom": -0.061079851666669, "band_gap": 0, "pretty_formula": "NbReMo", "e_above_hull": 0.0323129933333294, "elements": "['Mo', 'Nb', 'Re']", "spacegroup.number": 42 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.255974, 0.255974, 0.255974 ], [ 0.744026, 0.744026, 0.744026 ] ]
[ 39, 21, 16, 16 ]
[ [ 3.6428978685330553, 0, 5.547957117191018 ], [ 1.6586469998561726, 3.2433925156278565, 5.547957117191018 ], [ 0, 0, 6.63705689 ] ]
{ "object": { "material_id": "mp-1215915", "formation_energy_per_atom": -2.168857934479167, "band_gap": 0, "pretty_formula": "YScS2", "e_above_hull": 0.01358674, "elements": "['S', 'Sc', 'Y']", "spacegroup.number": 166 } }
[ [ 0.493499, 0.493499, 0.50506 ], [ 0.994828, 0.994828, 0.005646 ], [ 0.195352, 0.195352, 0.481818 ], [ 0.321929, 0.321929, 0.027717 ], [ 0.815563, 0.815563, 0.502813 ], [ 0.688976, 0.688976, 0.964303 ], [ 0.37131, ...
[ 11, 11, 30, 30, 30, 14, 33, 33, 33, 33 ]
[ [ 7.753051324333322, 0, 3.552049465110715 ], [ 6.67772167579424, 3.9392687212697797, 3.552049465110715 ], [ 0, 0, 7.1286594 ] ]
{ "object": { "material_id": "mp-1221272", "formation_energy_per_atom": -0.2844790263103448, "band_gap": 0, "pretty_formula": "Na2Zn3SiAs4", "e_above_hull": 0.0492448995000005, "elements": "['As', 'Na', 'Si', 'Zn']", "spacegroup.number": 8 } }
[ [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.625, 0.125, 0.125 ], [ 0.125, 0.125, 0.125 ], [ 0.125, 0.125, 0.625 ], [ 0.125, 0.625, 0.125 ], [ 0.894901, 0.894901, 0.894901 ], [ 0.934702, 0.355099,...
[ 38, 38, 21, 21, 21, 21, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.713869605760074, 0, 3.2989041550000007 ], [ 1.9046232019200249, 5.387087926731538, 3.2989041550000007 ], [ 0, 0, 6.59780831 ] ]
{ "object": { "material_id": "mp-754114", "formation_energy_per_atom": -3.707216948095239, "band_gap": 3.6069, "pretty_formula": "SrSc2O4", "e_above_hull": 0.0310127132142863, "elements": "['O', 'Sc', 'Sr']", "spacegroup.number": 227 } }
[ [ 0, 0, 0 ], [ 0.498321, 0.003389, 0.755038 ], [ 0, 0, 0.5 ], [ 0.501679, 0.996611, 0.244962 ], [ 0.750206, 0.500586, 0.624619 ], [ 0.249794, 0.499414, 0.375381 ], [ 0.249596, 0.498917, 0.876728 ], [ ...
[ 3, 3, 3, 3, 23, 23, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 5.142097461400103, 0, -0.002353522172131994 ], [ -0.9004160378592954, 4.865502888898821, -1.4986880539555265 ], [ 0, 0, 6.00615782 ] ]
{ "object": { "material_id": "mp-754029", "formation_energy_per_atom": -2.4450478714583346, "band_gap": 1.7750999999999997, "pretty_formula": "Li2VCrO4", "e_above_hull": 0.0061535762499982, "elements": "['Cr', 'Li', 'O', 'V']", "spacegroup.number": 2 } }
[ [ 0.416339, 0.416339, 0.583661 ], [ 0.833661, 0.833661, 0.666339 ], [ 0.666339, 0.666339, 0.833661 ], [ 0.583661, 0.583661, 0.416339 ], [ 0.717766, 0.282234, 0.282234 ], [ 0.879385, 0.444487, 0.088355 ], [ 0.370615, ...
[ 77, 77, 77, 77, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
[ [ 10.98322241092452, 0, 4.116802542815458 ], [ 9.403788921990527, 5.674498061949427, 2.106886232713664 ], [ 0, 0, 6.22368877 ] ]
{ "object": { "material_id": "mp-568208", "formation_energy_per_atom": -0.9566489281249996, "band_gap": 1.9771, "pretty_formula": "IrCl3", "e_above_hull": 0.0023832893749986, "elements": "['Cl', 'Ir']", "spacegroup.number": 70 } }
[ [ 0.5, 0, 0.992281 ], [ 0, 0.5, 0.992281 ], [ 0, 0, 0.272987 ], [ 0, 0, 0.718776 ], [ 0.5, 0.5, 0.293674 ] ]
[ 29, 29, 29, 52, 52 ]
[ [ 4.048238, 0, 2.478830854443341e-16 ], [ -2.478830854443341e-16, 4.048238, 2.478830854443341e-16 ], [ 0, 0, 6.044835 ] ]
{ "object": { "material_id": "mp-1225676", "formation_energy_per_atom": -0.2018315260000001, "band_gap": 0, "pretty_formula": "Cu3Te2", "e_above_hull": 0.0197536919999996, "elements": "['Cu', 'Te']", "spacegroup.number": 99 } }
[ [ 0.6666666666666666, 0.3333333333333333, 0.720101 ], [ 0.3333333333333333, 0.6666666666666666, 0.279899 ], [ 0, 0, 0 ], [ 0, 0, 0.62008 ], [ 0, 0, 0.37992 ] ]
[ 11, 11, 46, 6, 6 ]
[ [ 4.51209844, 0, 2.762863455991883e-16 ], [ -2.2560496598922053, 3.90759161944422, 2.762863455991883e-16 ], [ 0, 0, 5.283001 ] ]
{ "object": { "material_id": "mp-4823", "formation_energy_per_atom": 0.0319638373793111, "band_gap": 0, "pretty_formula": "Na2PdC2", "e_above_hull": 0.0437949279999996, "elements": "['Na', 'Pd', 'C']", "spacegroup.number": 164 } }
[ [ 0.5, 0, 0.5 ], [ 0.870659, 0.870659, 0 ], [ 0.129341, 0.129341, 0 ], [ 0.475818, 0.670289, 0.80553 ], [ 0.864759, 0.670289, 0.19447 ], [ 0.135241, 0.329711, 0.80553 ], [ 0.524182, 0.329711, 0.19447 ], [...
[ 59, 59, 59, 47, 47, 47, 47, 50, 50, 50, 50 ]
[ [ 6.767954452167368, 0, -5.9265513077548 ], [ -0.564269620428106, 4.52975399321257, -7.751912436715144 ], [ 0, 0, 8.9960668 ] ]
{ "object": { "material_id": "mp-1101777", "formation_energy_per_atom": -0.5598703656060612, "band_gap": 0, "pretty_formula": "Pr3(AgSn)4", "e_above_hull": 0, "elements": "['Ag', 'Pr', 'Sn']", "spacegroup.number": 71 } }
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 68, 90, 44, 44 ]
[ [ 4.249988405555055, 0, 2.4537319500000003 ], [ 1.4166628018516854, 4.006927495376243, 2.4537319500000003 ], [ 0, 0, 4.9074639 ] ]
{ "object": { "material_id": "mp-1184246", "formation_energy_per_atom": -0.4630757150000004, "band_gap": 0, "pretty_formula": "ErThRu2", "e_above_hull": 0, "elements": "['Er', 'Ru', 'Th']", "spacegroup.number": 225 } }
[ [ 0.875, 0.754265, 0.379265 ], [ 0.504265, 0.125, 0.879265 ], [ 0.375, 0.495735, 0.620735 ], [ 0.245735, 0.625, 0.120735 ], [ 0, 0, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.506384, 0.375978, 0.267265 ], [ 0.7608...
[ 59, 59, 59, 59, 12, 12, 34, 34, 34, 34, 34, 34, 34, 34 ]
[ [ 7.221871913301135, 0, -2.7660409111846627 ], [ -3.4167402652289502, 6.3624932135202314, -2.7660409111846627 ], [ 0, 0, 7.73346082 ] ]
{ "object": { "material_id": "mp-1232185", "formation_energy_per_atom": -1.9010386727678568, "band_gap": 1.6606, "pretty_formula": "Pr2MgSe4", "e_above_hull": 0.0737239083929077, "elements": "['Mg', 'Pr', 'Se']", "spacegroup.number": 122 } }
[ [ 0.399153, 0.199145, 0.598298 ], [ 0.600847, 0.800855, 0.401702 ], [ 0.800855, 0.399153, 0.200008 ], [ 0.199145, 0.600847, 0.799992 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.076447, 0.252668, 0.329115 ], [ ...
[ 11, 11, 11, 11, 93, 8, 8, 8, 8, 8 ]
[ [ 5.806638815742196, 0, -0.9182673251548433 ], [ -4.237712751182792, 3.969741172286514, -0.9182673251548433 ], [ 0, 0, 5.87879828 ] ]
{ "object": { "material_id": "mp-754019", "formation_energy_per_atom": -2.57067043299569, "band_gap": 0.6936000000000004, "pretty_formula": "Na4NpO5", "e_above_hull": 0, "elements": "['Na', 'Np', 'O']", "spacegroup.number": 87 } }
[ [ 0.3333333333333333, 0.6666666666666666, 0.399685 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.6666666666666666, 0.3333333333333333, 0.899685 ], [ 0.6666666666666666, 0.3333333333333333, 0.600315 ], [ 0.3333333333333333, 0.6666666666...
[ 38, 38, 38, 38, 38, 38, 5, 5, 15, 15, 8, 8, 8, 8, 8, 8 ]
[ [ 5.3085418, 0, 3.250544361754965e-16 ], [ -2.654270701810703, 4.59733217027621, 3.250544361754965e-16 ], [ 0, 0, 12.782437 ] ]
{ "object": { "material_id": "mp-9702", "formation_energy_per_atom": -2.5891580390625, "band_gap": 2.0115, "pretty_formula": "Sr3BPO3", "e_above_hull": 0, "elements": "['B', 'O', 'P', 'Sr']", "spacegroup.number": 194 } }
[ [ 0.872638, 0.627362, 0.185238 ], [ 0.372638, 0.872638, 0.814762 ], [ 0.627362, 0.127362, 0.814762 ], [ 0.127362, 0.372638, 0.185238 ], [ 0.880033, 0.619967, 0.784116 ], [ 0.380033, 0.880033, 0.215884 ], [ 0.619967, ...
[ 23, 23, 23, 23, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
[ [ 8.769181, 0, 5.369574721396893e-16 ], [ -5.369574721396893e-16, 8.769181, 5.369574721396893e-16 ], [ 0, 0, 4.026689 ] ]
{ "object": { "material_id": "mp-764274", "formation_energy_per_atom": -2.702765812500001, "band_gap": 3.4051, "pretty_formula": "VOF3", "e_above_hull": 0.0113109554999999, "elements": "['F', 'O', 'V']", "spacegroup.number": 113 } }
[ [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.752113, 0.247887, 0.247887 ], [ 0.247887, 0.247887, 0.752113 ], [ 0.247887, 0.752113, 0.752113 ], [ 0.247887, 0.7521...
[ 19, 19, 33, 79, 53, 53, 53, 53, 53, 53 ]
[ [ 7.148637404799466, 0, 4.127267730000001 ], [ 2.3828791349331557, 6.739799980236673, 4.127267730000001 ], [ 0, 0, 8.25453546 ] ]
{ "object": { "material_id": "mp-1112432", "formation_energy_per_atom": -0.8404864971000002, "band_gap": 0, "pretty_formula": "K2AsAuI6", "e_above_hull": 0.0789325772499993, "elements": "['As', 'Au', 'I', 'K']", "spacegroup.number": 225 } }
[ [ 0.489344, 0.366808, 0.042892 ], [ 0.487868, 0.141588, 0.546194 ], [ 0.989344, 0.633192, 0.957108 ], [ 0.987868, 0.858412, 0.453806 ], [ 0.303912, 0.823581, 0.175045 ], [ 0.668569, 0.685493, 0.677153 ], [ 0.803912, ...
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 27, 27, 27, 27 ]
[ [ 9.496347, 0, 5.814835478571286e-16 ], [ -3.881090608216846e-16, 6.33830196742279, 0.0006426261587677012 ], [ 0, 0, 7.01268704 ] ]
{ "object": { "material_id": "mp-1189329", "formation_energy_per_atom": -0.1426480974999995, "band_gap": 0, "pretty_formula": "Y3Co", "e_above_hull": 0.00155649625, "elements": "['Co', 'Y']", "spacegroup.number": 4 } }
[ [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.73748545, 0.26251455, 0.26251455 ], [ 0.26251455, 0.73748545, 0.73748545 ], [ 0.73748545, 0.26251455, 0.73748545 ], [ 0....
[ 11, 38, 58, 51, 8, 8, 8, 8, 8, 8 ]
[ [ 5.1561528743693374, 0, 2.9769062500000003 ], [ 1.7187176247897793, 4.861267549734756, 2.9769062500000003 ], [ 0, 0, 5.9538125 ] ]
{ "object": { "material_id": "mp-1519609", "formation_energy_per_atom": -2.800800552821839, "band_gap": 1.9744, "pretty_formula": "NaSrCeSbO6", "e_above_hull": 0.0742375461428572, "elements": "['Ce', 'Na', 'O', 'Sb', 'Sr']", "spacegroup.number": 216 } }
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
[ 70, 66, 78, 78 ]
[ [ 4.237742182807254, 0, 2.4466615900000006 ], [ 1.412580727602418, 3.995381645844388, 2.4466615900000006 ], [ 0, 0, 4.89332318 ] ]
{ "object": { "material_id": "mp-1187563", "formation_energy_per_atom": -1.1827041575, "band_gap": 0, "pretty_formula": "YbDyPt2", "e_above_hull": 0, "elements": "['Dy', 'Pt', 'Yb']", "spacegroup.number": 225 } }
[ [ 0.6666666666666666, 0.3333333333333333, 0.704611 ], [ 0.3333333333333333, 0.6666666666666666, 0.295389 ], [ 0, 0, 0 ], [ 0.3333333333333333, 0.6666666666666666, 0.626234 ], [ 0.6666666666666666, 0.3333333333333333, 0.373766 ] ]
[ 92, 92, 34, 7, 7 ]
[ [ 3.84083639, 0, 2.3518339955310876e-16 ], [ -1.9204185868659833, 3.326261659275754, 2.3518339955310876e-16 ], [ 0, 0, 6.856111 ] ]
{ "object": { "material_id": "mp-3048", "formation_energy_per_atom": -1.72695530646875, "band_gap": 0, "pretty_formula": "U2SeN2", "e_above_hull": 0, "elements": "['U', 'Se', 'N']", "spacegroup.number": 164 } }
[ [ 0.208403, 0.208403, 0.208403 ], [ 0.791597, 0.791597, 0.791597 ], [ 0.391803, 0.391803, 0.391803 ], [ 0.608197, 0.608197, 0.608197 ], [ 0, 0, 0 ], [ 0.910498, 0.910498, 0.910498 ], [ 0.089502, 0.089502, 0.0...
[ 19, 19, 19, 19, 48, 33, 33 ]
[ [ 5.590967498552817, 0, 8.259750574382394 ], [ 2.532653867036569, 4.984433965823868, 8.259750574382394 ], [ 0, 0, 9.97408631 ] ]
{ "object": { "material_id": "mp-29585", "formation_energy_per_atom": -0.4231747602857142, "band_gap": 0.741, "pretty_formula": "K4CdAs2", "e_above_hull": 0, "elements": "['K', 'Cd', 'As']", "spacegroup.number": 166 } }
[ [ 0.750199, 0.761522, 0.763176 ], [ 0.750199, 0.998347, 0.236824 ], [ 0.249851, 0.757365, 0 ], [ 0.24979, 0.233852, 0.234697 ], [ 0.24979, 0.999155, 0.765303 ], [ 0.499928, 0.33346, 0.66428 ], [ 0.499928, 0.66918...
[ 40, 40, 40, 40, 40, 22, 22, 22, 22, 22, 82, 82, 82, 82, 82, 82 ]
[ [ 5.7803770000044965, 0, -0.003846779792834167 ], [ 0.008458412179725934, 7.444868446128481, -4.360456940901248 ], [ 0, 0, 8.53577034 ] ]
{ "object": { "material_id": "mp-1216998", "formation_energy_per_atom": -0.1514654116666669, "band_gap": 0, "pretty_formula": "Zr5Ti5Pb6", "e_above_hull": 0, "elements": "['Pb', 'Ti', 'Zr']", "spacegroup.number": 38 } }
[ [ 0.786032, 0.003983, 0.26825 ], [ 0.210006, 0.504473, 0.723304 ], [ 0.390349, 0.18235, 0.505736 ], [ 0.242763, 0.7709, 0.109698 ], [ 0.771654, 0.277524, 0.893705 ], [ 0.607953, 0.692325, 0.497704 ], [ 0.025593, ...
[ 25, 23, 15, 15, 15, 15, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 4.636499347369732, 0, -1.3777725046913438 ], [ 0.09249437000683758, 8.159515771632744, -0.37309978162075413 ], [ 0, 0, 7.03519787 ] ]
{ "object": { "material_id": "mp-774043", "formation_energy_per_atom": -2.499666907563218, "band_gap": 1.0275, "pretty_formula": "MnV(P2O7)2", "e_above_hull": 0.0095450555416718, "elements": "['Mn', 'O', 'P', 'V']", "spacegroup.number": 1 } }
[ [ 0.534148, 0.465852, 0.235988 ], [ 0.702848, 0.297152, 0.89265 ], [ 0.297152, 0.702848, 0.39265 ], [ 0.465852, 0.534148, 0.735988 ], [ 0.095968, 0.904032, 0.577988 ], [ 0.904032, 0.095968, 0.077988 ], [ 0.06333, ...
[ 38, 38, 38, 38, 48, 48, 33, 33, 33, 33 ]
[ [ 8.83742607, 0, 5.411362774663436e-16 ], [ -7.700776287569803, 4.3356826580733845, 5.411362774663436e-16 ], [ 0, 0, 7.688137 ] ]
{ "object": { "material_id": "mp-867203", "formation_energy_per_atom": -0.9512628796666668, "band_gap": 1.0660000000000005, "pretty_formula": "Sr2CdAs2", "e_above_hull": 0, "elements": "['As', 'Cd', 'Sr']", "spacegroup.number": 36 } }
[ [ 0, 0.583173, 0.5 ], [ 0.583173, 0, 0.5 ], [ 0.416827, 0.416827, 0.5 ], [ 0.235456, 0, 0 ], [ 0.764544, 0.764544, 0 ], [ 0, 0.235456, 0 ], [ 0.3333333333333333, 0.6666666666666666, 0 ], [ 0.666666666...
[ 67, 67, 67, 13, 13, 13, 28, 28, 28 ]
[ [ 6.90920744, 0, 4.230669388020539e-16 ], [ -3.454603159196743, 5.983549486836324, 4.230669388020539e-16 ], [ 0, 0, 3.901236 ] ]
{ "object": { "material_id": "mp-2909", "formation_energy_per_atom": -0.6163351266666663, "band_gap": 0, "pretty_formula": "HoAlNi", "e_above_hull": 0, "elements": "['Ho', 'Al', 'Ni']", "spacegroup.number": 189 } }
[ [ 0.545497, 0.727253, 0.181744 ], [ 0.545456, 0.227273, 0.681821 ], [ 0.989772, 0.505113, 0.515344 ], [ 0.989928, 0.005036, 0.015107 ], [ 0.648845, 0.949387, 0.900658 ], [ 0.501117, 0.449377, 0.400667 ], [ 0.048707, ...
[ 24, 24, 83, 83, 8, 8, 8, 8, 8, 8 ]
[ [ 4.855793681600198, 0, 2.7894271115747933 ], [ 3.2290616034179402, 4.5752040842744295, -0.000011654207095751723 ], [ 0, 0, 5.62117886 ] ]
{ "object": { "material_id": "mp-546027", "formation_energy_per_atom": -1.9894524510000005, "band_gap": 1.9907999999999992, "pretty_formula": "CrBiO3", "e_above_hull": 0.0147050409999991, "elements": "['Bi', 'Cr', 'O']", "spacegroup.number": 161 } }
[ [ 0.25, 0.549449, 0.934769 ], [ 0.75, 0.049449, 0.565231 ], [ 0.75, 0.450551, 0.065231 ], [ 0.25, 0.950551, 0.434769 ], [ 0.25, 0.994998, 0.670823 ], [ 0.75, 0.005002, 0.329177 ], [ 0.25, 0.505002, 0.170823 ...
[ 41, 41, 41, 41, 53, 53, 53, 53, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ [ 3.811867, 0, 2.334095360162712e-16 ], [ -2.451563481136926e-16, 4.003707, 2.451563481136926e-16 ], [ 0, 0, 21.660413 ] ]
{ "object": { "material_id": "mp-557685", "formation_energy_per_atom": -2.3561032893750005, "band_gap": 1.0433, "pretty_formula": "NbIO2", "e_above_hull": 0, "elements": "['I', 'Nb', 'O']", "spacegroup.number": 62 } }