{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-volume_molar&page=10132","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-volume_molar&page=10130","results":[{"id":"mp-1033367","created_at":"2022-09-04T14:39:26.596858Z","structure_string":"Sr1 Hf1 Mg6 O8\n1.0\n8.967055 -0.000000 0.000000\n0.000000 4.514691 0.000000\n0.000000 0.000000 4.514691\nSr Hf Mg O\n1 1 6 8\ndirect\n0.000000 -0.000000 -0.000000 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268076 -0.000000 0.500000 Mg\n0.731924 0.000000 0.500000 Mg\n0.268076 0.500000 -0.000000 Mg\n0.731924 0.500000 0.000000 Mg\n0.275304 0.000000 -0.000000 O\n0.724696 -0.000000 0.000000 O\n0.256182 0.500000 0.500000 O\n0.743818 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n","nsites":16,"nelements":4,"elements":["Sr","Hf","Mg","O"],"chemical_system":"Hf-Mg-O-Sr","density":4.905517653821356,"density_atomic":0.08754152075193065,"volume":182.77041411400353,"volume_molar":6.879182253487625,"formula_full":"Sr1 Hf1 Mg6 O8","formula_reduced":"SrHfMg6O8","formula_anonymous":"ABC6D8","energy":-104.57014181,"energy_per_atom":-6.535633863125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.07414181,"band_gap":4.4659,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":1.98e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.799000Z","spacegroup":123},{"id":"mp-1076213","created_at":"2022-09-04T14:46:12.356787Z","structure_string":"Sr4 Ca4 Mn8 O24\n1.0\n7.702674 0.000000 0.000000\n0.000000 7.702674 0.000000\n0.000000 0.000000 7.701251\nSr Ca Mn O\n4 4 8 24\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.749965 0.250035 0.750885 Mn\n0.250035 0.250035 0.750885 Mn\n0.749965 0.250035 0.249115 Mn\n0.250035 0.250035 0.249115 Mn\n0.749965 0.749965 0.750885 Mn\n0.250035 0.749965 0.750885 Mn\n0.749965 0.749965 0.249115 Mn\n0.250035 0.749965 0.249115 Mn\n0.749988 0.000000 0.754371 O\n0.250012 0.000000 0.754371 O\n0.749988 0.000000 0.245629 O\n0.250012 0.000000 0.245629 O\n0.750020 0.500000 0.750383 O\n0.249980 0.500000 0.750383 O\n0.750020 0.500000 0.249617 O\n0.249980 0.500000 0.249617 O\n0.747983 0.252017 0.500000 O\n0.252017 0.252017 0.500000 O\n0.751983 0.248017 0.000000 O\n0.248017 0.248017 0.000000 O\n0.747983 0.747983 0.500000 O\n0.252017 0.747983 0.500000 O\n0.751983 0.751983 0.000000 O\n0.248017 0.751983 0.000000 O\n0.500000 0.249980 0.750383 O\n0.000000 0.250012 0.754371 O\n0.500000 0.249980 0.249617 O\n0.000000 0.250012 0.245629 O\n0.500000 0.750020 0.750383 O\n0.000000 0.749988 0.754371 O\n0.500000 0.750020 0.249617 O\n0.000000 0.749988 0.245629 O\n","nsites":40,"nelements":4,"elements":["Sr","Ca","Mn","O"],"chemical_system":"Ca-Mn-O-Sr","density":4.849002391065166,"density_atomic":0.0875418414700364,"volume":456.92436129174985,"volume_molar":6.879157050930032,"formula_full":"Sr4 Ca4 Mn8 O24","formula_reduced":"SrCaMn2O6","formula_anonymous":"ABC2D6","energy":-304.07831241,"energy_per_atom":-7.601957810250001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-274.24631241,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":24.6620687,"is_theoretical":true,"updated_at":"2021-11-28T01:37:24.679000Z","spacegroup":123},{"id":"mp-1199651","created_at":"2022-09-04T14:39:27.640473Z","structure_string":"Fe24 Pb2 O38\n1.0\n3.011091 -5.210146 0.000000\n3.011091 5.210146 0.000000\n0.000000 0.000000 23.300126\nFe Pb O\n24 2 38\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000442 0.999558 0.750000 Fe\n0.999558 0.000442 0.250000 Fe\n0.666660 0.333340 0.972105 Fe\n0.333340 0.666660 0.027895 Fe\n0.333340 0.666660 0.472105 Fe\n0.666660 0.333340 0.527895 Fe\n0.666703 0.333297 0.809123 Fe\n0.333297 0.666703 0.190877 Fe\n0.333297 0.666703 0.309123 Fe\n0.666703 0.333297 0.690877 Fe\n0.335687 0.167606 0.109664 Fe\n0.832229 0.167771 0.109703 Fe\n0.832394 0.664313 0.109664 Fe\n0.664313 0.832394 0.890336 Fe\n0.167771 0.832229 0.890297 Fe\n0.167606 0.335687 0.890336 Fe\n0.664313 0.832394 0.609664 Fe\n0.167771 0.832229 0.609703 Fe\n0.167606 0.335687 0.609664 Fe\n0.335687 0.167606 0.390336 Fe\n0.832229 0.167771 0.390297 Fe\n0.832394 0.664313 0.390336 Fe\n0.663178 0.336822 0.250000 Pb\n0.336822 0.663178 0.750000 Pb\n0.999937 0.000063 0.847101 O\n0.000063 0.999937 0.152899 O\n0.000063 0.999937 0.347101 O\n0.999937 0.000063 0.652899 O\n0.666815 0.333185 0.055084 O\n0.333185 0.666815 0.944916 O\n0.333185 0.666815 0.555084 O\n0.666815 0.333185 0.444916 O\n0.367471 0.185875 0.750000 O\n0.816505 0.183495 0.750000 O\n0.814125 0.632529 0.750000 O\n0.632529 0.814125 0.250000 O\n0.183495 0.816505 0.250000 O\n0.185875 0.367471 0.250000 O\n0.310426 0.155393 0.946581 O\n0.844861 0.155139 0.946542 O\n0.844607 0.689574 0.946581 O\n0.689574 0.844607 0.053419 O\n0.155139 0.844861 0.053458 O\n0.155393 0.310426 0.053419 O\n0.689574 0.844607 0.446581 O\n0.155139 0.844861 0.446542 O\n0.155393 0.310426 0.446581 O\n0.310426 0.155393 0.553419 O\n0.844861 0.155139 0.553458 O\n0.844607 0.689574 0.553419 O\n0.493868 0.506132 0.848868 O\n0.493934 0.988062 0.848866 O\n0.011938 0.506066 0.848866 O\n0.506132 0.493868 0.151132 O\n0.506066 0.011938 0.151134 O\n0.988062 0.493934 0.151134 O\n0.506132 0.493868 0.348868 O\n0.506066 0.011938 0.348866 O\n0.988062 0.493934 0.348866 O\n0.493868 0.506132 0.651132 O\n0.493934 0.988062 0.651134 O\n0.011938 0.506066 0.651134 O\n","nsites":64,"nelements":3,"elements":["Fe","Pb","O"],"chemical_system":"Fe-O-Pb","density":5.3664584616114706,"density_atomic":0.08754229635936515,"volume":731.0751792171073,"volume_molar":6.879121305293199,"formula_full":"Fe24 Pb2 O38","formula_reduced":"Fe12PbO19","formula_anonymous":"AB12C19","energy":-501.1940819,"energy_per_atom":-7.8311575296875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-420.9440819,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":120.0000298,"is_theoretical":true,"updated_at":"2021-11-28T01:34:39.001000Z","spacegroup":63},{"id":"mp-20707","created_at":"2022-09-04T14:45:09.142410Z","structure_string":"Gd2 Cu4 O8\n1.0\n-2.871926 2.871926 4.847320\n2.871926 -2.871926 4.847320\n2.871926 2.871926 -4.847320\nGd Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Gd\n0.750000 0.250000 0.500000 Gd\n0.375000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.750000 Cu\n0.875000 0.625000 0.250000 Cu\n0.736730 0.301423 0.141152 O\n0.160271 0.595578 0.858848 O\n0.013270 0.948577 0.358848 O\n0.589729 0.654422 0.641152 O\n0.051423 0.410271 0.064693 O\n0.345578 0.986730 0.935307 O\n0.404422 0.263270 0.564693 O\n0.698577 0.839729 0.435307 O\n","nsites":14,"nelements":3,"elements":["Gd","Cu","O"],"chemical_system":"Cu-Gd-O","density":7.233921120172601,"density_atomic":0.08754268499254658,"volume":159.92198549989604,"volume_molar":6.879090766421807,"formula_full":"Gd2 Cu4 O8","formula_reduced":"Gd(CuO2)2","formula_anonymous":"AB2C4","energy":-112.76837626,"energy_per_atom":-8.054884018571428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-107.27237626,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.1151804,"is_theoretical":true,"updated_at":"2021-11-28T01:36:52.079000Z","spacegroup":88},{"id":"mp-1100806","created_at":"2022-09-04T14:47:58.597594Z","structure_string":"Zr8 Sc2 O19\n1.0\n2.991701 0.023893 1.902842\n-1.708715 3.634206 35.902003\n-0.731636 0.439622 34.405925\nZr Sc O\n8 2 19\ndirect\n0.007244 0.004507 0.994366 Zr\n0.000371 0.100780 0.999025 Zr\n0.998204 0.198008 0.002490 Zr\n0.996094 0.296963 0.003796 Zr\n0.994146 0.395513 0.005609 Zr\n0.992753 0.493835 0.007706 Zr\n0.982665 0.686724 0.016595 Zr\n0.988651 0.592196 0.009755 Zr\n0.012054 0.812390 0.984512 Sc\n0.979755 0.881429 0.023213 Sc\n0.245617 0.097219 0.253477 O\n0.233639 0.187590 0.265513 O\n0.261188 0.309679 0.237901 O\n0.208398 0.367232 0.290960 O\n0.267338 0.515998 0.230002 O\n0.699540 0.961497 0.798129 O\n0.772534 0.121556 0.723055 O\n0.233243 0.687158 0.266053 O\n0.797117 0.237115 0.703606 O\n0.279134 0.823564 0.220544 O\n0.742789 0.293221 0.758474 O\n0.232999 0.887161 0.266049 O\n0.778531 0.422369 0.722039 O\n0.257328 0.006496 0.241880 O\n0.750562 0.499687 0.750391 O\n0.759033 0.606560 0.741800 O\n0.764489 0.710845 0.736444 O\n0.734774 0.787279 0.765901 O\n0.774810 0.919427 0.725717 O\n","nsites":29,"nelements":3,"elements":["Zr","Sc","O"],"chemical_system":"O-Sc-Zr","density":5.63275355638917,"density_atomic":0.08754315576358912,"volume":331.2651885467174,"volume_molar":6.879053773504387,"formula_full":"Zr8 Sc2 O19","formula_reduced":"Zr8Sc2O19","formula_anonymous":"A2B8C19","energy":-282.77160379,"energy_per_atom":-9.750744958275861,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-269.71860379,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004351,"is_theoretical":true,"updated_at":"2021-11-28T01:38:27.179000Z","spacegroup":25},{"id":"mp-585226","created_at":"2022-09-04T14:43:01.779387Z","structure_string":"Li6 Fe4 P6 O24\n1.0\n4.418792 7.196083 0.000000\n-4.418792 7.196083 0.000000\n0.000000 4.859603 7.184690\nLi Fe P O\n6 4 6 24\ndirect\n0.235407 0.160281 0.358215 Li\n0.160281 0.235407 0.858215 Li\n0.000000 0.500000 0.500000 Li\n0.839719 0.764593 0.141785 Li\n0.500000 0.000000 0.000000 Li\n0.764593 0.839720 0.641785 Li\n0.637326 0.148040 0.147059 Fe\n0.148040 0.637326 0.647059 Fe\n0.851960 0.362674 0.352941 Fe\n0.362674 0.851960 0.852941 Fe\n0.255342 0.440023 0.031974 P\n0.955198 0.044802 0.750000 P\n0.440023 0.255342 0.531974 P\n0.559977 0.744658 0.468026 P\n0.044802 0.955198 0.250000 P\n0.744658 0.559977 0.968026 P\n0.122193 0.013997 0.800767 O\n0.013997 0.122193 0.300767 O\n0.099412 0.438833 0.226394 O\n0.407898 0.245941 0.069940 O\n0.186580 0.446312 0.892634 O\n0.769724 0.052615 0.919332 O\n0.323076 0.610976 0.956871 O\n0.438833 0.099412 0.726394 O\n0.245941 0.407898 0.569940 O\n0.446312 0.186580 0.392634 O\n0.389024 0.676924 0.543129 O\n0.052615 0.769724 0.419332 O\n0.947385 0.230276 0.580668 O\n0.610976 0.323076 0.456871 O\n0.553688 0.813420 0.607366 O\n0.754059 0.592102 0.430060 O\n0.561167 0.900588 0.273606 O\n0.676924 0.389024 0.043129 O\n0.230276 0.947385 0.080668 O\n0.813420 0.553688 0.107366 O\n0.592102 0.754059 0.930060 O\n0.900588 0.561167 0.773606 O\n0.986003 0.877807 0.699233 O\n0.877807 0.986003 0.199233 O\n","nsites":40,"nelements":4,"elements":["Li","Fe","P","O"],"chemical_system":"Fe-Li-O-P","density":3.034044640890636,"density_atomic":0.08754316391381119,"volume":456.9174589049714,"volume_molar":6.879053133068132,"formula_full":"Li6 Fe4 P6 O24","formula_reduced":"Li3Fe2(PO4)3","formula_anonymous":"A2B3C3D12","energy":-295.67199546,"energy_per_atom":-7.3917998865,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-270.15999546,"band_gap":2.1715,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.9990655,"is_theoretical":true,"updated_at":"2021-11-28T01:35:59.196000Z","spacegroup":15},{"id":"mp-776880","created_at":"2022-09-04T14:43:58.792264Z","structure_string":"Li4 Fe4 Ni2 P6 O24\n1.0\n8.344821 -0.281221 -0.198496\n3.958929 7.455624 -0.191785\n3.958929 2.316428 7.089236\nLi Fe Ni P O\n4 4 2 6 24\ndirect\n0.750000 0.141920 0.358080 Li\n0.250000 0.847819 0.652181 Li\n0.649476 0.249462 0.849743 Li\n0.850524 0.650257 0.250538 Li\n0.146978 0.146400 0.141924 Fe\n0.353022 0.358076 0.353600 Fe\n0.651928 0.652428 0.654186 Fe\n0.848072 0.845814 0.847572 Fe\n0.005871 0.998315 0.995525 Ni\n0.494129 0.504475 0.501685 Ni\n0.061286 0.747701 0.440861 P\n0.438714 0.059139 0.752299 P\n0.750000 0.441924 0.058076 P\n0.250000 0.545986 0.954014 P\n0.552804 0.955575 0.252027 P\n0.947196 0.247973 0.544425 P\n0.112936 0.314405 0.487412 O\n0.325422 0.501592 0.108675 O\n0.063673 0.910682 0.252207 O\n0.531728 0.107303 0.320064 O\n0.032931 0.813058 0.597221 O\n0.255917 0.594245 0.423514 O\n0.244083 0.076486 0.905755 O\n0.436327 0.247793 0.589318 O\n0.174578 0.391325 0.998408 O\n0.600383 0.419092 0.257606 O\n0.100667 0.743086 0.936248 O\n0.387064 0.012588 0.185595 O\n0.595803 0.028363 0.819716 O\n0.899617 0.242394 0.080908 O\n0.399333 0.563752 0.756914 O\n0.816410 0.595810 0.031271 O\n0.562422 0.760000 0.401828 O\n0.748856 0.931400 0.099542 O\n0.751144 0.400458 0.568600 O\n0.968272 0.179936 0.392697 O\n0.467069 0.902779 0.686942 O\n0.937578 0.098172 0.740000 O\n0.683590 0.468729 0.904190 O\n0.904197 0.680284 0.471637 O\n","nsites":40,"nelements":5,"elements":["Li","Fe","Ni","P","O"],"chemical_system":"Fe-Li-Ni-O-P","density":3.410223694034009,"density_atomic":0.08754367029447264,"volume":456.9148159478702,"volume_molar":6.879013342418919,"formula_full":"Li4 Fe4 Ni2 P6 O24","formula_reduced":"Li2Fe2Ni(PO4)3","formula_anonymous":"AB2C2D3E12","energy":-297.58404706,"energy_per_atom":-7.4396011765,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-266.99004706,"band_gap":1.4032,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":21.9999728,"is_theoretical":true,"updated_at":"2021-11-28T01:36:08.934000Z","spacegroup":5},{"id":"mp-1221450","created_at":"2022-09-04T14:46:53.755128Z","structure_string":"Na2 Fe7 P6 O24\n1.0\n6.565579 0.000000 0.000000\n-2.361118 8.191282 0.000000\n-2.616672 -1.211828 8.283496\nNa Fe P O\n2 7 6 24\ndirect\n0.248784 0.979781 0.021723 Na\n0.751216 0.020219 0.978277 Na\n0.629923 0.058766 0.384771 Fe\n0.871366 0.620002 0.943234 Fe\n0.370077 0.941234 0.615229 Fe\n0.128634 0.379998 0.056766 Fe\n0.748397 0.728535 0.272336 Fe\n0.251603 0.271465 0.727664 Fe\n0.000000 0.500000 0.500000 Fe\n0.116039 0.128588 0.341002 P\n0.368898 0.658757 0.872010 P\n0.883961 0.871412 0.658998 P\n0.631102 0.341243 0.127990 P\n0.246033 0.702350 0.292213 P\n0.753967 0.297650 0.707787 P\n0.612281 0.165887 0.173632 O\n0.892993 0.830753 0.831403 O\n0.387719 0.834113 0.826368 O\n0.107007 0.169247 0.168597 O\n0.688313 0.948534 0.598358 O\n0.807623 0.389534 0.039570 O\n0.311687 0.051466 0.401642 O\n0.192377 0.610466 0.960430 O\n0.461022 0.820966 0.271165 O\n0.035609 0.739601 0.177565 O\n0.538978 0.179034 0.728835 O\n0.964391 0.260399 0.822435 O\n0.709716 0.473583 0.280067 O\n0.851666 0.724402 0.536157 O\n0.290284 0.526417 0.719933 O\n0.148334 0.275598 0.463843 O\n0.767142 0.275026 0.533821 O\n0.754283 0.475338 0.736912 O\n0.232858 0.724974 0.466179 O\n0.245717 0.524662 0.263088 O\n0.889202 0.990961 0.321748 O\n0.600829 0.667052 0.994084 O\n0.110798 0.009039 0.678252 O\n0.399171 0.332948 0.005916 O\n","nsites":39,"nelements":4,"elements":["Na","Fe","P","O"],"chemical_system":"Fe-Na-O-P","density":3.75249729300676,"density_atomic":0.087543928448236,"volume":445.4906318610134,"volume_molar":6.878993057252213,"formula_full":"Na2 Fe7 P6 O24","formula_reduced":"Na2Fe7(PO4)6","formula_anonymous":"A2B6C7D24","energy":-303.95114303,"energy_per_atom":-7.793619052051283,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-271.67114303,"band_gap":0.5197000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":29.9998233,"is_theoretical":true,"updated_at":"2021-11-28T01:37:41.137000Z","spacegroup":2},{"id":"mp-559094","created_at":"2022-09-04T14:42:03.955681Z","structure_string":"Cu4 H6 Cl2 O6\n1.0\n6.173300 0.000000 0.000000\n0.000000 5.741764 0.000000\n0.000000 0.060689 5.800741\nCu H Cl O\n4 6 2 6\ndirect\n0.250000 0.527073 0.007545 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.750000 0.472927 0.992455 Cu\n0.959622 0.802084 0.809926 H\n0.250000 0.173837 0.534049 H\n0.750000 0.826163 0.465951 H\n0.540378 0.802084 0.809926 H\n0.040378 0.197916 0.190074 H\n0.459622 0.197916 0.190074 H\n0.750000 0.108828 0.720541 Cl\n0.250000 0.891172 0.279459 Cl\n0.493229 0.367046 0.184623 O\n0.750000 0.669474 0.396681 O\n0.250000 0.330526 0.603319 O\n0.506771 0.632954 0.815377 O\n0.993229 0.632954 0.815377 O\n0.006771 0.367046 0.184623 O\n","nsites":18,"nelements":4,"elements":["Cu","H","Cl","O"],"chemical_system":"Cl-Cu-H-O","density":3.4495868642203615,"density_atomic":0.08754398455634647,"volume":205.6109290800506,"volume_molar":6.878988648413566,"formula_full":"Cu4 H6 Cl2 O6","formula_reduced":"Cu2H3ClO3","formula_anonymous":"AB2C3D3","energy":-89.34056634,"energy_per_atom":-4.963364796666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.99056634,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0110973,"is_theoretical":false,"updated_at":"2021-11-28T01:35:46.590000Z","spacegroup":11},{"id":"mp-975423","created_at":"2022-09-04T14:45:16.816197Z","structure_string":"Mn3 Ni3 P3\n1.0\n2.927005 -5.069722 0.000000\n2.927005 5.069722 0.000000\n0.000000 0.000000 3.464000\nMn Ni P\n3 3 3\ndirect\n0.600394 0.000000 0.000000 Mn\n0.000000 0.600394 0.000000 Mn\n0.399606 0.399606 0.000000 Mn\n0.257630 0.000000 0.500000 Ni\n0.000000 0.257630 0.500000 Ni\n0.742370 0.742370 0.500000 Ni\n0.000000 0.000000 0.000000 P\n0.333333 0.666667 0.500000 P\n0.666667 0.333333 0.500000 P\n","nsites":9,"nelements":3,"elements":["Mn","Ni","P"],"chemical_system":"Mn-Ni-P","density":7.007107738015222,"density_atomic":0.08754412792354467,"volume":102.80529618000207,"volume_molar":6.878977382994032,"formula_full":"Mn3 Ni3 P3","formula_reduced":"MnNiP","formula_anonymous":"ABC","energy":-65.99845572,"energy_per_atom":-7.333161746666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-65.99845572,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.9493896,"is_theoretical":false,"updated_at":"2021-11-28T01:36:57.728000Z","spacegroup":189},{"id":"mp-5996","created_at":"2022-09-04T14:47:26.890269Z","structure_string":"Na8 Ti8 Si8 O36\n1.0\n5.287007 0.000000 0.000000\n0.000000 8.797689 0.000000\n0.000000 0.000000 14.734708\nNa Ti Si O\n8 8 8 36\ndirect\n0.640595 0.936687 0.654343 Na\n0.640595 0.063313 0.845657 Na\n0.859405 0.436687 0.345657 Na\n0.859405 0.563313 0.154343 Na\n0.359405 0.063313 0.345657 Na\n0.359405 0.936687 0.154343 Na\n0.140595 0.563313 0.654343 Na\n0.140595 0.436687 0.845657 Na\n0.130192 0.150354 0.668913 Ti\n0.130192 0.849646 0.831087 Ti\n0.369808 0.650354 0.331087 Ti\n0.369808 0.349646 0.168913 Ti\n0.869808 0.849646 0.331087 Ti\n0.869808 0.150354 0.168913 Ti\n0.630192 0.349646 0.668913 Ti\n0.630192 0.650354 0.831087 Ti\n0.199803 0.841975 0.526518 Si\n0.199803 0.158025 0.973482 Si\n0.300197 0.341975 0.473482 Si\n0.300197 0.658025 0.026518 Si\n0.800197 0.158025 0.473482 Si\n0.800197 0.841975 0.026518 Si\n0.699803 0.658025 0.526518 Si\n0.699803 0.341975 0.973482 Si\n0.008075 0.000000 0.750000 O\n0.491925 0.500000 0.250000 O\n0.991925 0.000000 0.250000 O\n0.508075 0.500000 0.750000 O\n0.440523 0.183285 0.722008 O\n0.440523 0.816715 0.777992 O\n0.059477 0.683285 0.277992 O\n0.059477 0.316715 0.222008 O\n0.559477 0.816715 0.277992 O\n0.559477 0.183285 0.222008 O\n0.940523 0.316715 0.722008 O\n0.940523 0.683285 0.777992 O\n0.435593 0.735008 0.566892 O\n0.435593 0.264992 0.933108 O\n0.759405 0.993810 0.426074 O\n0.064407 0.235008 0.433108 O\n0.564407 0.264992 0.433108 O\n0.564407 0.735008 0.066892 O\n0.935593 0.764992 0.566892 O\n0.935593 0.235008 0.933108 O\n0.240595 0.006190 0.573926 O\n0.240595 0.993810 0.926074 O\n0.259405 0.506190 0.426074 O\n0.259405 0.493810 0.073926 O\n0.701055 0.334806 0.083922 O\n0.701055 0.665194 0.416078 O\n0.798945 0.834806 0.916078 O\n0.798945 0.165194 0.583922 O\n0.298945 0.665194 0.916078 O\n0.298945 0.334806 0.583922 O\n0.201055 0.165194 0.083922 O\n0.201055 0.834806 0.416078 O\n0.740595 0.506190 0.926074 O\n0.740595 0.493810 0.573926 O\n0.759405 0.006190 0.073926 O\n0.064407 0.764992 0.066892 O\n","nsites":60,"nelements":4,"elements":["Na","Ti","Si","O"],"chemical_system":"Na-O-Si-Ti","density":3.3133069010685894,"density_atomic":0.08754497552959659,"volume":685.3620054952854,"volume_molar":6.8789107810808385,"formula_full":"Na8 Ti8 Si8 O36","formula_reduced":"Na2Ti2Si2O9","formula_anonymous":"A2B2C2D9","energy":-485.08065427,"energy_per_atom":-8.084677571166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-460.34865427,"band_gap":3.2630000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:07.824000Z","spacegroup":60},{"id":"mp-26211","created_at":"2022-09-04T14:45:54.833771Z","structure_string":"Li4 Ni4 P8 O28\n1.0\n6.215785 0.043276 1.284370\n-1.324972 6.075729 1.270667\n0.091261 -0.073331 13.288317\nLi Ni P O\n4 4 8 28\ndirect\n0.417110 0.019857 0.346222 Li\n0.133917 0.236377 0.846317 Li\n0.866083 0.763623 0.153683 Li\n0.582891 0.980143 0.653778 Li\n0.227948 0.600383 0.641471 Ni\n0.741826 0.869497 0.858519 Ni\n0.258174 0.130503 0.141481 Ni\n0.772052 0.399617 0.358529 Ni\n0.771848 0.250377 0.136034 P\n0.655089 0.328202 0.928443 P\n0.756594 0.583452 0.571527 P\n0.113598 0.092150 0.636065 P\n0.228151 0.749623 0.863966 P\n0.344912 0.671798 0.071557 P\n0.886402 0.907850 0.363935 P\n0.243406 0.416548 0.428473 P\n0.297366 0.609976 0.477928 O\n0.727732 0.065099 0.378211 O\n0.789421 0.186455 0.871752 O\n0.543008 0.100377 0.184767 O\n0.056570 0.893933 0.878270 O\n0.272268 0.934901 0.621789 O\n0.210578 0.813545 0.128248 O\n0.456992 0.899623 0.815233 O\n0.174859 0.569086 0.806960 O\n0.098206 0.460421 0.350882 O\n0.228140 0.616794 0.980284 O\n0.943430 0.106067 0.121730 O\n0.587785 0.775180 0.022120 O\n0.311218 0.449027 0.149175 O\n0.097174 0.208463 0.519735 O\n0.558197 0.661002 0.628303 O\n0.876080 0.981884 0.693032 O\n0.214864 0.272267 0.684797 O\n0.825140 0.430914 0.193040 O\n0.123920 0.018116 0.306968 O\n0.441803 0.338998 0.371697 O\n0.902827 0.791537 0.480265 O\n0.688782 0.550974 0.850825 O\n0.412214 0.224820 0.977880 O\n0.702634 0.390024 0.522072 O\n0.771860 0.383207 0.019716 O\n0.901794 0.539579 0.649118 O\n0.785136 0.727733 0.315203 O\n","nsites":44,"nelements":4,"elements":["Li","Ni","P","O"],"chemical_system":"Li-Ni-O-P","density":3.1661756535046353,"density_atomic":0.08754516346088594,"volume":502.59772511200623,"volume_molar":6.878896014273383,"formula_full":"Li4 Ni4 P8 O28","formula_reduced":"LiNiP2O7","formula_anonymous":"ABC2D7","energy":-313.30121667,"energy_per_atom":-7.120482197045454,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-283.90121667,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0020265,"is_theoretical":true,"updated_at":"2021-11-28T01:37:16.282000Z","spacegroup":15}]}