{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy_per_atom&page=56","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy_per_atom&page=54","results":[{"id":"mp-778379","created_at":"2022-09-04T14:39:41.459797Z","structure_string":"Tb16 W8 O48\n1.0\n5.633012 0.000000 0.000000\n0.000000 10.671040 0.000000\n0.000000 0.000000 16.214305\nTb W O\n16 8 48\ndirect\n0.898758 0.641884 0.061848 Tb\n0.398758 0.858116 0.061848 Tb\n0.948974 0.854829 0.230549 Tb\n0.448974 0.645171 0.230549 Tb\n0.948974 0.354829 0.269451 Tb\n0.448974 0.145171 0.269451 Tb\n0.398758 0.358116 0.438152 Tb\n0.898758 0.141884 0.438152 Tb\n0.101242 0.858116 0.561848 Tb\n0.601242 0.641884 0.561848 Tb\n0.551026 0.854829 0.730549 Tb\n0.051026 0.645171 0.730549 Tb\n0.551026 0.354829 0.769451 Tb\n0.051026 0.145171 0.769451 Tb\n0.101242 0.358116 0.938152 Tb\n0.601242 0.141884 0.938152 Tb\n0.389409 0.379068 0.119874 W\n0.889409 0.120932 0.119874 W\n0.389409 0.879068 0.380126 W\n0.889409 0.620932 0.380126 W\n0.110591 0.379068 0.619874 W\n0.610591 0.120932 0.619874 W\n0.110591 0.879068 0.880126 W\n0.610591 0.620932 0.880126 W\n0.919294 0.215526 0.022254 O\n0.419294 0.284474 0.022254 O\n0.122906 0.458493 0.072347 O\n0.622906 0.041507 0.072347 O\n0.094216 0.988794 0.106868 O\n0.594216 0.511206 0.106868 O\n0.675632 0.769962 0.146549 O\n0.175632 0.730038 0.146549 O\n0.658757 0.268878 0.170711 O\n0.158757 0.231122 0.170711 O\n0.816547 0.059291 0.230978 O\n0.316547 0.440709 0.230978 O\n0.316547 0.940709 0.269022 O\n0.816547 0.559291 0.269022 O\n0.658757 0.768878 0.329289 O\n0.158757 0.731122 0.329289 O\n0.675632 0.269962 0.353451 O\n0.175632 0.230038 0.353451 O\n0.094216 0.488794 0.393132 O\n0.594216 0.011206 0.393132 O\n0.122906 0.958493 0.427653 O\n0.622906 0.541507 0.427653 O\n0.419294 0.784474 0.477746 O\n0.919294 0.715526 0.477746 O\n0.080706 0.284474 0.522254 O\n0.580706 0.215526 0.522254 O\n0.377094 0.458493 0.572347 O\n0.877094 0.041507 0.572347 O\n0.405784 0.988794 0.606868 O\n0.905784 0.511206 0.606868 O\n0.824368 0.769962 0.646549 O\n0.324368 0.730038 0.646549 O\n0.841243 0.268878 0.670711 O\n0.341243 0.231122 0.670711 O\n0.183453 0.440709 0.730978 O\n0.683453 0.059291 0.730978 O\n0.183453 0.940709 0.769022 O\n0.683453 0.559291 0.769022 O\n0.841243 0.768878 0.829289 O\n0.341243 0.731122 0.829289 O\n0.824368 0.269962 0.853451 O\n0.324368 0.230038 0.853451 O\n0.405784 0.488794 0.893132 O\n0.905784 0.011206 0.893132 O\n0.377094 0.958493 0.927653 O\n0.877094 0.541507 0.927653 O\n0.080706 0.784474 0.977746 O\n0.580706 0.715526 0.977746 O\n","nsites":72,"nelements":3,"elements":["Tb","W","O"],"chemical_system":"O-Tb-W","density":8.146427645870666,"density_atomic":0.07387316974448348,"volume":974.6434361627842,"volume_molar":8.151999949142168,"formula_full":"Tb16 W8 O48","formula_reduced":"Tb2WO6","formula_anonymous":"AB2C6","energy":-653.2076615799999,"energy_per_atom":-9.072328633055555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-584.72766158,"band_gap":2.9538,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002598,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.336000Z","spacegroup":61},{"id":"mp-1209228","created_at":"2022-09-04T14:39:41.468635Z","structure_string":"Rb1 Li3 S2 O9\n1.0\n5.076044 0.020505 -0.017305\n0.023236 5.022528 -1.392002\n-0.023970 0.023435 8.353699\nRb Li S O\n1 3 2 9\ndirect\n0.509214 0.574628 0.221773 Rb\n0.504054 0.139953 0.594981 Li\n0.996899 0.985111 0.994935 Li\n0.007013 0.763432 0.598917 Li\n0.504560 0.740634 0.804903 S\n0.003272 0.163391 0.386773 S\n0.140703 0.061277 0.517181 O\n0.628007 0.814840 0.661356 O\n0.714815 0.119887 0.395856 O\n0.542695 0.450376 0.787496 O\n0.058766 0.451443 0.413457 O\n0.105056 0.015125 0.220687 O\n0.215734 0.798796 0.803728 O\n0.621711 0.894916 0.963659 O\n0.005603 0.355890 0.955997 O\n","nsites":15,"nelements":4,"elements":["Rb","Li","S","O"],"chemical_system":"Li-O-Rb-S","density":2.449626010280415,"density_atomic":0.07037819703661384,"volume":213.13418972919038,"volume_molar":8.556827275451537,"formula_full":"Rb1 Li3 S2 O9","formula_reduced":"RbLi3S2O9","formula_anonymous":"AB2C3D9","energy":-89.61614207000001,"energy_per_atom":-5.974409471333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.43314207,"band_gap":0.3232,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0013442,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.677000Z","spacegroup":1},{"id":"mp-540747","created_at":"2022-09-04T14:39:41.470537Z","structure_string":"Nb12 Si4 Ni8\n1.0\n0.000000 5.607721 5.607721\n5.607721 0.000000 5.607721\n5.607721 5.607721 0.000000\nNb Si Ni\n12 4 8\ndirect\n0.702507 0.297493 0.702507 Nb\n0.952507 0.547493 0.547493 Nb\n0.547493 0.952507 0.952507 Nb\n0.952507 0.547493 0.952507 Nb\n0.547493 0.547493 0.952507 Nb\n0.952507 0.952507 0.547493 Nb\n0.702507 0.702507 0.297493 Nb\n0.297493 0.702507 0.702507 Nb\n0.702507 0.297493 0.297493 Nb\n0.297493 0.297493 0.702507 Nb\n0.547493 0.952507 0.547493 Nb\n0.297493 0.702507 0.297493 Nb\n0.125000 0.125000 0.125000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.625000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.332340 0.332340 0.332340 Ni\n0.247019 0.917660 0.917660 Ni\n0.917660 0.247019 0.917660 Ni\n0.917660 0.917660 0.247019 Ni\n0.332340 0.002981 0.332340 Ni\n0.332340 0.332340 0.002981 Ni\n0.002981 0.332340 0.332340 Ni\n0.917660 0.917660 0.917660 Ni\n","nsites":24,"nelements":3,"elements":["Nb","Si","Ni"],"chemical_system":"Nb-Ni-Si","density":7.988804607266858,"density_atomic":0.06804904766450245,"volume":352.6867873056145,"volume_molar":8.849706155610798,"formula_full":"Nb12 Si4 Ni8","formula_reduced":"Nb3SiNi2","formula_anonymous":"AB2C3","energy":-198.64285891000003,"energy_per_atom":-8.276785787916667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-198.64285891000003,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0113604,"is_theoretical":false,"updated_at":"2021-11-28T01:34:37.813000Z","spacegroup":227},{"id":"mp-1041730","created_at":"2022-09-04T14:39:41.476013Z","structure_string":"Y2 Sb2 W4 O16\n1.0\n5.658538 0.000000 0.000000\n0.000000 5.410566 0.000000\n0.000000 3.934444 10.382347\nY Sb W O\n2 2 4 16\ndirect\n0.739075 0.000000 0.250000 Y\n0.260925 0.000000 0.750000 Y\n0.334051 0.500000 0.250000 Sb\n0.665949 0.500000 0.750000 Sb\n0.172894 0.251260 0.002764 W\n0.172894 0.748740 0.497236 W\n0.827106 0.748740 0.997236 W\n0.827106 0.251260 0.502764 W\n0.402222 0.748115 0.370039 O\n0.402222 0.251885 0.129961 O\n0.597778 0.251885 0.629961 O\n0.597778 0.748115 0.870039 O\n0.934852 0.111288 0.885765 O\n0.934852 0.888712 0.614235 O\n0.065148 0.888712 0.114235 O\n0.065148 0.111288 0.385765 O\n0.604239 0.254698 0.363621 O\n0.604239 0.745302 0.136379 O\n0.395761 0.745302 0.636379 O\n0.395761 0.254698 0.863621 O\n0.898743 0.631831 0.400914 O\n0.101257 0.368169 0.599086 O\n0.898743 0.368169 0.099086 O\n0.101257 0.631831 0.900914 O\n","nsites":24,"nelements":4,"elements":["Y","Sb","W","O"],"chemical_system":"O-Sb-W-Y","density":7.379909975777523,"density_atomic":0.07550379242823664,"volume":317.8648280854375,"volume_molar":7.975944739098776,"formula_full":"Y2 Sb2 W4 O16","formula_reduced":"YSb(WO4)2","formula_anonymous":"ABC2D8","energy":-210.70211702,"energy_per_atom":-8.779254875833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-181.95811702,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9998691,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.328000Z","spacegroup":13},{"id":"mp-1217288","created_at":"2022-09-04T14:39:41.479555Z","structure_string":"Ti10 Fe1 Sb5\n1.0\n0.000000 0.000000 5.221711\n-5.251108 5.251108 2.610855\n-5.251108 -5.251108 -2.610855\nTi Fe Sb\n10 1 5\ndirect\n0.436104 0.858263 0.708703 Ti\n0.585664 0.141737 0.291297 Ti\n0.914336 0.291297 0.141737 Ti\n0.063896 0.708703 0.858263 Ti\n0.727401 0.708703 0.141737 Ti\n0.294366 0.291297 0.858263 Ti\n0.772599 0.141737 0.708703 Ti\n0.205634 0.858263 0.291297 Ti\n0.250000 0.500000 0.500000 Ti\n0.750000 0.500000 0.500000 Ti\n0.750000 0.000000 0.000000 Fe\n0.336130 0.500000 0.172259 Sb\n0.663870 0.500000 0.827741 Sb\n0.836130 0.827741 0.500000 Sb\n0.163870 0.172259 0.500000 Sb\n0.250000 0.000000 0.000000 Sb\n","nsites":16,"nelements":3,"elements":["Ti","Fe","Sb"],"chemical_system":"Fe-Sb-Ti","density":6.5928056041691745,"density_atomic":0.05556166531931313,"volume":287.96833046756126,"volume_molar":10.838661378111565,"formula_full":"Ti10 Fe1 Sb5","formula_reduced":"Ti10FeSb5","formula_anonymous":"AB5C10","energy":-116.59043478,"energy_per_atom":-7.28690217375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-115.63043478,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0212848,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.981000Z","spacegroup":97},{"id":"mp-1094650","created_at":"2022-09-04T14:39:41.490120Z","structure_string":"Mg3 Ga3\n1.0\n1.602909 5.312847 0.000000\n-1.602909 5.312847 0.000000\n0.000000 2.335167 7.029258\nMg Ga\n3 3\ndirect\n0.024895 0.024895 0.987830 Mg\n0.373679 0.373679 0.733329 Mg\n0.329403 0.329403 0.336529 Mg\n0.657577 0.657577 0.646859 Ga\n0.049212 0.049212 0.382508 Ga\n0.731901 0.731901 0.079612 Ga\n","nsites":6,"nelements":2,"elements":["Mg","Ga"],"chemical_system":"Ga-Mg","density":3.9124778758310335,"density_atomic":0.050115906957039685,"volume":119.72246666399383,"volume_molar":12.016425773082975,"formula_full":"Mg3 Ga3","formula_reduced":"MgGa","formula_anonymous":"AB","energy":-14.52169221,"energy_per_atom":-2.420282035,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-14.52169221,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012807,"is_theoretical":true,"updated_at":"2021-11-28T01:34:34.278000Z","spacegroup":8},{"id":"mp-1204782","created_at":"2022-09-04T14:39:41.446411Z","structure_string":"Na4 B8 O34\n1.0\n5.417465 5.343068 0.000000\n-5.417465 5.343068 0.000000\n0.000000 3.484863 13.077712\nNa B O\n4 8 34\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.464796 0.535204 0.750000 Na\n0.535204 0.464796 0.250000 Na\n0.966082 0.223843 0.723315 B\n0.776157 0.033918 0.776685 B\n0.033918 0.776157 0.276685 B\n0.223843 0.966082 0.223315 B\n0.827363 0.214619 0.893428 B\n0.785381 0.172637 0.606572 B\n0.172637 0.785381 0.106572 B\n0.214619 0.827363 0.393428 B\n0.965033 0.034967 0.750000 O\n0.034967 0.965033 0.250000 O\n0.955625 0.309830 0.805983 O\n0.690170 0.044375 0.694017 O\n0.044375 0.690170 0.194017 O\n0.309830 0.955625 0.305983 O\n0.912341 0.291798 0.632347 O\n0.708202 0.087659 0.867653 O\n0.087659 0.708202 0.367653 O\n0.291798 0.912341 0.132347 O\n0.311720 0.230092 0.690920 O\n0.769908 0.688280 0.809080 O\n0.688280 0.769908 0.309080 O\n0.230092 0.311720 0.190920 O\n0.819207 0.257632 0.984120 O\n0.742368 0.180793 0.515880 O\n0.180793 0.742368 0.015880 O\n0.257632 0.819207 0.484120 O\n0.304075 0.396803 0.906392 O\n0.603197 0.695925 0.593608 O\n0.695925 0.603197 0.093608 O\n0.396803 0.304075 0.406392 O\n0.343076 0.070184 0.698426 O\n0.929816 0.656924 0.801574 O\n0.656924 0.929816 0.301574 O\n0.070184 0.343076 0.198426 O\n0.888203 0.817231 0.001019 O\n0.182769 0.111797 0.498981 O\n0.111797 0.182769 0.998981 O\n0.817231 0.888203 0.501019 O\n0.774207 0.761235 0.578436 O\n0.238765 0.225793 0.921564 O\n0.225793 0.238765 0.421564 O\n0.761235 0.774207 0.078436 O\n","nsites":46,"nelements":3,"elements":["Na","B","O"],"chemical_system":"B-Na-O","density":1.5845074738979552,"density_atomic":0.060758808891647635,"volume":757.0918660046923,"volume_molar":9.911551707241994,"formula_full":"Na4 B8 O34","formula_reduced":"Na2B4O17","formula_anonymous":"A2B4C17","energy":-273.68386761,"energy_per_atom":-5.949649295869565,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-273.68386761,"band_gap":0.8383,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0758261,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.290000Z","spacegroup":15},{"id":"mp-1172913","created_at":"2022-09-04T14:39:41.450046Z","structure_string":"Lu1 Mn6 Sn6\n1.0\n23.209645 -0.000000 -0.000000\n-11.604823 20.100142 -0.000000\n-0.000000 0.000000 36.867203\nLu Mn Sn\n1 6 6\ndirect\n0.000000 -0.000000 0.000000 Lu\n0.500000 -0.000000 0.127991 Mn\n0.000000 0.500000 0.872009 Mn\n0.500000 -0.000000 0.872009 Mn\n0.500000 0.500000 0.872009 Mn\n0.500000 0.500000 0.127991 Mn\n0.000000 0.500000 0.127991 Mn\n0.000000 -0.000000 0.917947 Sn\n0.000000 -0.000000 0.082053 Sn\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n","nsites":13,"nelements":3,"elements":["Lu","Mn","Sn"],"chemical_system":"Lu-Mn-Sn","density":0.11748440212423264,"density_atomic":0.0007558498629203397,"volume":17199.18285064251,"volume_molar":796.7376929503636,"formula_full":"Lu1 Mn6 Sn6","formula_reduced":"Lu(MnSn)6","formula_anonymous":"AB6C6","energy":-41.29594894,"energy_per_atom":-3.176611456923077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-41.29594894,"band_gap":0.3213000000000003,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":43.0134627,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.595000Z","spacegroup":191},{"id":"mp-734582","created_at":"2022-09-04T14:39:41.451218Z","structure_string":"C16 S48\n1.0\n22.906306 0.000000 0.000000\n0.000000 5.918542 0.000000\n0.000000 0.019213 13.494606\nC S\n16 48\ndirect\n0.645325 0.550355 0.456102 C\n0.145325 0.449645 0.043898 C\n0.354675 0.449645 0.543898 C\n0.854675 0.550355 0.956102 C\n0.485433 0.062176 0.280521 C\n0.985433 0.937824 0.219479 C\n0.514567 0.937824 0.719479 C\n0.014567 0.062176 0.780521 C\n0.604495 0.518781 0.044087 C\n0.104495 0.481219 0.455913 C\n0.395505 0.481219 0.955913 C\n0.895505 0.518781 0.544087 C\n0.762928 0.079985 0.217473 C\n0.262928 0.920015 0.282527 C\n0.237072 0.920015 0.782527 C\n0.737072 0.079985 0.717473 C\n0.585432 0.662012 0.507426 S\n0.085432 0.337988 0.992574 S\n0.414568 0.337988 0.492574 S\n0.914568 0.662012 0.007426 S\n0.667549 0.295902 0.493773 S\n0.167549 0.704098 0.006227 S\n0.332451 0.704098 0.506227 S\n0.832451 0.295902 0.993773 S\n0.680739 0.695428 0.368455 S\n0.180739 0.304572 0.131545 S\n0.319261 0.304572 0.631545 S\n0.819261 0.695428 0.868455 S\n0.545598 0.179845 0.327886 S\n0.045598 0.820155 0.172114 S\n0.454402 0.820155 0.672114 S\n0.954402 0.179845 0.827886 S\n0.449575 0.190141 0.188460 S\n0.949575 0.809859 0.311540 S\n0.550425 0.809859 0.811540 S\n0.050425 0.190141 0.688460 S\n0.461379 0.817779 0.326861 S\n0.961379 0.182221 0.173139 S\n0.538621 0.182221 0.673139 S\n0.038621 0.817779 0.826861 S\n0.661853 0.645060 0.991176 S\n0.161853 0.354940 0.508824 S\n0.338147 0.354940 0.008824 S\n0.838147 0.645060 0.491176 S\n0.582578 0.268846 0.000551 S\n0.082578 0.731154 0.499449 S\n0.417422 0.731154 0.999449 S\n0.917422 0.268846 0.500551 S\n0.569955 0.640907 0.139020 S\n0.069955 0.359093 0.360980 S\n0.430045 0.359093 0.860980 S\n0.930045 0.640907 0.639020 S\n0.796343 0.240781 0.301491 S\n0.296343 0.759219 0.198509 S\n0.203657 0.759219 0.698509 S\n0.703657 0.240781 0.801491 S\n0.697719 0.155219 0.173009 S\n0.197719 0.844781 0.326991 S\n0.302281 0.844781 0.826991 S\n0.802281 0.155219 0.673009 S\n0.793909 0.841733 0.177334 S\n0.293909 0.158267 0.322666 S\n0.206091 0.158267 0.822666 S\n0.706091 0.841733 0.677334 S\n","nsites":64,"nelements":2,"elements":["C","S"],"chemical_system":"C-S","density":1.5714089344378854,"density_atomic":0.03498242993844817,"volume":1829.4898356863273,"volume_molar":17.214758296081772,"formula_full":"C16 S48","formula_reduced":"CS3","formula_anonymous":"AB3","energy":-324.98131832,"energy_per_atom":-5.07783309875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-300.83731832,"band_gap":0.1160999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:24.003000Z","spacegroup":14},{"id":"mp-1185070","created_at":"2022-09-04T14:39:41.460878Z","structure_string":"K1 Ca3\n1.0\n-2.851248 2.851248 5.829977\n2.851248 -2.851248 5.829977\n2.851248 2.851248 -5.829977\nK Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n","nsites":4,"nelements":2,"elements":["K","Ca"],"chemical_system":"Ca-K","density":1.395584388880665,"density_atomic":0.021099063115770814,"volume":189.58187754839878,"volume_molar":28.54221880353853,"formula_full":"K1 Ca3","formula_reduced":"KCa3","formula_anonymous":"AB3","energy":-6.45648184,"energy_per_atom":-1.61412046,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-6.45648184,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0282759,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.862000Z","spacegroup":139},{"id":"mp-1046267","created_at":"2022-09-04T14:39:41.465372Z","structure_string":"Ba2 Ti3 Tl2 Zn2 O10\n1.0\n3.867134 0.000000 0.000000\n0.000279 3.879864 0.000000\n-1.144992 -0.947763 19.907527\nBa Ti Tl Zn O\n2 3 2 2 10\ndirect\n0.113475 0.170059 0.320973 Ba\n0.778773 0.815616 0.676725 Ba\n0.337226 0.338254 0.820431 Ti\n0.574448 0.613472 0.178281 Ti\n0.357745 0.587371 0.001704 Ti\n0.707454 0.723605 0.439863 Tl\n0.252173 0.265007 0.557697 Tl\n0.862736 0.857256 0.895105 Zn\n0.042705 0.092187 0.103153 Zn\n0.351546 0.841646 0.845098 O\n0.307758 0.331109 0.731177 O\n0.845799 0.321843 0.842667 O\n0.806808 0.749291 0.554061 O\n0.827843 0.620843 0.981187 O\n0.071597 0.603118 0.151612 O\n0.579097 0.636370 0.267718 O\n0.595937 0.107765 0.159023 O\n0.274736 0.236068 0.443221 O\n0.313233 0.107082 0.021271 O\n","nsites":19,"nelements":5,"elements":["Ba","Ti","Tl","Zn","O"],"chemical_system":"Ba-O-Ti-Tl-Zn","density":6.2144574661629335,"density_atomic":0.0636107569859042,"volume":298.6916191582235,"volume_molar":9.467173549490182,"formula_full":"Ba2 Ti3 Tl2 Zn2 O10","formula_reduced":"Ba2Ti3Tl2Zn2O10","formula_anonymous":"A2B2C2D3E10","energy":-129.10983375,"energy_per_atom":-6.7952544078947374,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-122.23983375,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2622355,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.812000Z","spacegroup":1},{"id":"mp-1211142","created_at":"2022-09-04T14:39:39.315301Z","structure_string":"Li15 I3 O18\n1.0\n2.587609 -4.481871 0.000000\n2.587609 4.481871 0.000000\n0.000000 0.000000 14.502308\nLi I O\n15 3 18\ndirect\n0.556186 0.778093 0.000000 Li\n0.221907 0.778093 0.333333 Li\n0.221907 0.443814 0.666667 Li\n0.889100 0.444550 0.500000 Li\n0.555450 0.444550 0.833333 Li\n0.555450 0.110900 0.166667 Li\n0.549766 0.774883 0.500000 Li\n0.225117 0.774883 0.833333 Li\n0.225117 0.450234 0.166667 Li\n0.888889 0.444445 0.000000 Li\n0.555555 0.444445 0.333333 Li\n0.555555 0.111111 0.666667 Li\n0.227696 0.113848 0.500000 Li\n0.886152 0.113848 0.833333 Li\n0.886152 0.772304 0.166667 Li\n0.221848 0.110924 0.000000 I\n0.889076 0.110924 0.333333 I\n0.889076 0.778152 0.666667 I\n0.223412 0.411887 0.922686 O\n0.588113 0.811525 0.256019 O\n0.223412 0.811525 0.077314 O\n0.188475 0.776588 0.589352 O\n0.588113 0.776588 0.743981 O\n0.188475 0.411887 0.410648 O\n0.922357 0.112448 0.074988 O\n0.887552 0.809908 0.408321 O\n0.922357 0.809908 0.925012 O\n0.190092 0.077643 0.741654 O\n0.887552 0.077643 0.591679 O\n0.190092 0.112448 0.258346 O\n0.521941 0.111199 0.923177 O\n0.888801 0.410741 0.256511 O\n0.521941 0.410741 0.076823 O\n0.589259 0.478059 0.589844 O\n0.888801 0.478059 0.743489 O\n0.589259 0.111199 0.410156 O\n","nsites":36,"nelements":3,"elements":["Li","I","O"],"chemical_system":"I-Li-O","density":3.8150565674261916,"density_atomic":0.1070230627788531,"volume":336.3760956307944,"volume_molar":5.626956100521848,"formula_full":"Li15 I3 O18","formula_reduced":"Li5IO6","formula_anonymous":"AB5C6","energy":-191.08380524,"energy_per_atom":-5.307883478888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-178.71780524,"band_gap":2.5907,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.698000Z","spacegroup":151}]}