{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=updated_at&page=10228","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=updated_at&page=10226","results":[{"id":"mp-1110791","created_at":"2022-09-04T14:46:54.897993Z","structure_string":"Rb1 Au1 Cl3\n1.0\n5.163533 0.000000 0.000000\n0.000000 5.163533 0.000000\n0.000000 0.000000 5.163533\nRb Au Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n","nsites":5,"nelements":3,"elements":["Rb","Au","Cl"],"chemical_system":"Au-Cl-Rb","density":4.689505785122908,"density_atomic":0.03631860288054952,"volume":137.67049400123696,"volume_molar":16.58142186748369,"formula_full":"Rb1 Au1 Cl3","formula_reduced":"RbAuCl3","formula_anonymous":"ABC3","energy":-16.414066039999998,"energy_per_atom":-3.2828132079999994,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-14.57206604,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0010394,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.951000Z","spacegroup":221},{"id":"mp-1208242","created_at":"2022-09-04T14:46:42.380482Z","structure_string":"Ti6 Be15 Cu8\n1.0\n0.000000 5.376223 5.376223\n5.376223 0.000000 5.376223\n5.376223 5.376223 0.000000\nTi Be Cu\n6 15 8\ndirect\n0.697036 0.302964 0.302964 Ti\n0.302964 0.697036 0.697036 Ti\n0.302964 0.697036 0.302964 Ti\n0.697036 0.302964 0.697036 Ti\n0.302964 0.302964 0.697036 Ti\n0.697036 0.697036 0.302964 Ti\n0.326518 0.326518 0.326518 Be\n0.673482 0.673482 0.673482 Be\n0.326518 0.326518 0.020447 Be\n0.326518 0.020447 0.326518 Be\n0.673482 0.673482 0.979553 Be\n0.673482 0.979553 0.673482 Be\n0.020447 0.326518 0.326518 Be\n0.979553 0.673482 0.673482 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.122028 0.122028 0.122028 Cu\n0.877972 0.877972 0.877972 Cu\n0.122028 0.122028 0.633916 Cu\n0.122028 0.633916 0.122028 Cu\n0.877972 0.877972 0.366084 Cu\n0.877972 0.366084 0.877972 Cu\n0.633916 0.122028 0.122028 Cu\n0.366084 0.877972 0.877972 Cu\n","nsites":29,"nelements":3,"elements":["Ti","Be","Cu"],"chemical_system":"Be-Cu-Ti","density":4.973035930533901,"density_atomic":0.09331171655744752,"volume":310.7862663971689,"volume_molar":6.453788422477961,"formula_full":"Ti6 Be15 Cu8","formula_reduced":"Ti6Be15Cu8","formula_anonymous":"A6B8C15","energy":-142.86271798,"energy_per_atom":-4.92630062,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-142.86271798,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.00164,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.952000Z","spacegroup":225},{"id":"mp-1197684","created_at":"2022-09-04T14:46:57.471096Z","structure_string":"Na20 Al4 H32 O32\n1.0\n9.463854 0.000000 0.000000\n0.000000 9.463854 0.000000\n0.000000 0.000000 9.660960\nNa Al H O\n20 4 32 32\ndirect\n0.377582 0.869351 0.483238 Na\n0.622418 0.130649 0.983238 Na\n0.369351 0.122418 0.733238 Na\n0.630649 0.877582 0.233238 Na\n0.130649 0.622418 0.016762 Na\n0.869351 0.377582 0.516762 Na\n0.122418 0.369351 0.266762 Na\n0.877582 0.630649 0.766762 Na\n0.114460 0.628209 0.527824 Na\n0.885540 0.371791 0.027824 Na\n0.128209 0.385540 0.777824 Na\n0.871791 0.614460 0.277824 Na\n0.371791 0.885540 0.972176 Na\n0.628209 0.114460 0.472176 Na\n0.385540 0.128209 0.222176 Na\n0.614460 0.871791 0.722176 Na\n0.876085 0.876085 0.500000 Na\n0.123915 0.123915 0.000000 Na\n0.376085 0.623915 0.750000 Na\n0.623915 0.376085 0.250000 Na\n0.130854 0.869146 0.250000 Al\n0.869146 0.130854 0.750000 Al\n0.369146 0.369146 0.500000 Al\n0.630854 0.630854 0.000000 Al\n0.892786 0.952902 0.203632 H\n0.107214 0.047098 0.703632 H\n0.452902 0.607214 0.453632 H\n0.547098 0.392786 0.953632 H\n0.047098 0.107214 0.296368 H\n0.952902 0.892786 0.796368 H\n0.607214 0.452902 0.546368 H\n0.392786 0.547098 0.046368 H\n0.362657 0.782783 0.193805 H\n0.637343 0.217217 0.693805 H\n0.282783 0.137343 0.443805 H\n0.717217 0.862657 0.943805 H\n0.217217 0.637343 0.306195 H\n0.782783 0.362657 0.806195 H\n0.137343 0.282783 0.556195 H\n0.862657 0.717217 0.056195 H\n0.131942 0.968993 0.481074 H\n0.868058 0.031007 0.981074 H\n0.468993 0.368058 0.731074 H\n0.531007 0.631942 0.231074 H\n0.031007 0.868058 0.018926 H\n0.968993 0.131942 0.518926 H\n0.368058 0.468993 0.268926 H\n0.631942 0.531007 0.768926 H\n0.635593 0.762532 0.460931 H\n0.364407 0.237468 0.960931 H\n0.262532 0.864407 0.710931 H\n0.737468 0.135593 0.210931 H\n0.237468 0.364407 0.039069 H\n0.762532 0.635593 0.539069 H\n0.864407 0.262532 0.289069 H\n0.135593 0.737468 0.789069 H\n0.924382 0.863523 0.242360 O\n0.075618 0.136477 0.742360 O\n0.363523 0.575618 0.492360 O\n0.636477 0.424382 0.992360 O\n0.136477 0.075618 0.257640 O\n0.863523 0.924382 0.757640 O\n0.575618 0.363523 0.507640 O\n0.424382 0.636477 0.007640 O\n0.336163 0.871115 0.239813 O\n0.663837 0.128885 0.739813 O\n0.371115 0.163837 0.489813 O\n0.628885 0.836163 0.989813 O\n0.128885 0.663837 0.260187 O\n0.871115 0.336163 0.760187 O\n0.163837 0.371115 0.510187 O\n0.836163 0.628885 0.010187 O\n0.129405 0.869808 0.454308 O\n0.870595 0.130192 0.954308 O\n0.369808 0.370595 0.704308 O\n0.630192 0.629405 0.204308 O\n0.130192 0.870595 0.045692 O\n0.869808 0.129405 0.545692 O\n0.370595 0.369808 0.295692 O\n0.629405 0.630192 0.795692 O\n0.620702 0.863260 0.477582 O\n0.379298 0.136740 0.977582 O\n0.363260 0.879298 0.727582 O\n0.636740 0.120702 0.227582 O\n0.136740 0.379298 0.022418 O\n0.863260 0.620702 0.522418 O\n0.879298 0.363260 0.272418 O\n0.120702 0.636740 0.772418 O\n","nsites":88,"nelements":4,"elements":["Na","Al","H","O"],"chemical_system":"Al-H-Na-O","density":2.133931707890366,"density_atomic":0.10170125792334457,"volume":865.2793662230645,"volume_molar":5.921402431953277,"formula_full":"Na20 Al4 H32 O32","formula_reduced":"Na5Al(HO)8","formula_anonymous":"AB5C8D8","energy":-459.81134415,"energy_per_atom":-5.225128910795455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-437.82734415,"band_gap":3.2472,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:49.952000Z","spacegroup":96},{"id":"mp-620471","created_at":"2022-09-04T14:46:56.850028Z","structure_string":"Cs3 Te22\n1.0\n-9.669671 0.000000 0.000000\n-0.023235 -9.689403 0.000000\n4.821677 4.807144 10.419516\nCs Te\n3 22\ndirect\n0.178458 0.175593 0.350174 Cs\n0.827088 0.829169 0.651346 Cs\n0.500980 0.502690 0.002038 Cs\n0.896282 0.805776 0.999847 Te\n0.097976 0.529390 0.767910 Te\n0.239255 0.098048 0.766497 Te\n0.009011 0.213575 0.615872 Te\n0.326905 0.758742 0.230746 Te\n0.990974 0.789875 0.384499 Te\n0.669870 0.241737 0.767567 Te\n0.474422 0.329309 0.232359 Te\n0.807917 0.100931 0.001779 Te\n0.526687 0.669824 0.765440 Te\n0.759827 0.904459 0.233782 Te\n0.904992 0.474549 0.232435 Te\n0.407853 0.008980 0.616984 Te\n0.590692 0.990788 0.383427 Te\n0.208980 0.606887 0.614417 Te\n0.195680 0.898435 0.000828 Te\n0.609806 0.407326 0.615885 Te\n0.000362 0.500471 0.001745 Te\n0.791235 0.394493 0.385073 Te\n0.100444 0.193414 0.000032 Te\n0.497581 0.000525 0.003253 Te\n0.392764 0.593495 0.383115 Te\n","nsites":25,"nelements":2,"elements":["Cs","Te"],"chemical_system":"Cs-Te","density":5.453119581154527,"density_atomic":0.02560847669324412,"volume":976.2392468504523,"volume_molar":23.51620063987924,"formula_full":"Cs3 Te22","formula_reduced":"Cs3Te22","formula_anonymous":"A3B22","energy":-86.42647381,"energy_per_atom":-3.4570589524,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-77.14247381,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004688,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.952000Z","spacegroup":1},{"id":"mp-1247622","created_at":"2022-09-04T14:46:39.146620Z","structure_string":"Ca8 Mn7 Cr1 O22\n1.0\n7.681707 0.000000 0.000000\n0.000000 7.681707 0.000000\n0.000000 0.000000 7.654236\nCa Mn Cr O\n8 7 1 22\ndirect\n0.250705 0.250705 0.252643 Ca\n0.250678 0.250678 0.743034 Ca\n0.250705 0.749295 0.252643 Ca\n0.250678 0.749322 0.743034 Ca\n0.749295 0.250705 0.252643 Ca\n0.749322 0.250678 0.743034 Ca\n0.749295 0.749295 0.252643 Ca\n0.749322 0.749322 0.743034 Ca\n0.000000 0.000000 0.499860 Mn\n0.000000 0.500000 0.006356 Mn\n0.000000 0.500000 0.491442 Mn\n0.500000 0.000000 0.006356 Mn\n0.500000 0.000000 0.491442 Mn\n0.500000 0.500000 0.993924 Mn\n0.500000 0.500000 0.504192 Mn\n0.000000 0.000000 0.993409 Cr\n0.000000 0.000000 0.755113 O\n0.000000 0.500000 0.249352 O\n0.000000 0.500000 0.750097 O\n0.500000 0.000000 0.249352 O\n0.500000 0.000000 0.750097 O\n0.500000 0.500000 0.749785 O\n0.241894 0.000000 0.027240 O\n0.246988 0.000000 0.478938 O\n0.254409 0.500000 0.022685 O\n0.254403 0.500000 0.477766 O\n0.758106 0.000000 0.027240 O\n0.753012 0.000000 0.478938 O\n0.745591 0.500000 0.022685 O\n0.745597 0.500000 0.477766 O\n0.000000 0.241894 0.027240 O\n0.000000 0.246988 0.478938 O\n0.000000 0.758106 0.027240 O\n0.000000 0.753012 0.478938 O\n0.500000 0.254409 0.022685 O\n0.500000 0.254403 0.477766 O\n0.500000 0.745591 0.022685 O\n0.500000 0.745597 0.477766 O\n","nsites":38,"nelements":4,"elements":["Ca","Mn","Cr","O"],"chemical_system":"Ca-Cr-Mn-O","density":4.077849057977735,"density_atomic":0.08413298001242749,"volume":451.6659221435747,"volume_molar":7.15788357801002,"formula_full":"Ca8 Mn7 Cr1 O22","formula_reduced":"Ca8Mn7CrO22","formula_anonymous":"AB7C8D22","energy":-292.31272753,"energy_per_atom":-7.692440198157895,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-263.52372753,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":26.9999812,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.953000Z","spacegroup":99},{"id":"mp-1037924","created_at":"2022-09-04T14:47:03.269881Z","structure_string":"Mg30 Mn1 Zn1 O32\n1.0\n8.540773 0.000000 0.000000\n0.000000 8.540773 0.000000\n0.000000 0.000000 8.551357\nMg Mn Zn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250292 0.250292 0.000000 Mg\n0.250292 0.749708 0.000000 Mg\n0.749708 0.250292 0.000000 Mg\n0.749708 0.749708 0.000000 Mg\n0.249988 0.249988 0.500000 Mg\n0.249988 0.750012 0.500000 Mg\n0.750012 0.249988 0.500000 Mg\n0.750012 0.750012 0.500000 Mg\n0.000000 0.249566 0.250010 Mg\n0.000000 0.750434 0.250010 Mg\n0.500000 0.249899 0.250044 Mg\n0.500000 0.750101 0.250044 Mg\n0.000000 0.249566 0.749990 Mg\n0.000000 0.750434 0.749990 Mg\n0.500000 0.249899 0.749956 Mg\n0.500000 0.750101 0.749956 Mg\n0.249566 0.000000 0.250010 Mg\n0.249899 0.500000 0.250044 Mg\n0.750434 0.000000 0.250010 Mg\n0.750101 0.500000 0.250044 Mg\n0.249566 0.000000 0.749990 Mg\n0.249899 0.500000 0.749956 Mg\n0.750434 0.000000 0.749990 Mg\n0.750101 0.500000 0.749956 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.256371 O\n0.000000 0.500000 0.250000 O\n0.500000 0.000000 0.250000 O\n0.500000 0.500000 0.253234 O\n0.000000 0.000000 0.743629 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.750000 O\n0.500000 0.500000 0.746766 O\n0.250087 0.250087 0.249464 O\n0.250087 0.749913 0.249464 O\n0.749913 0.250087 0.249464 O\n0.749913 0.749913 0.249464 O\n0.250087 0.250087 0.750536 O\n0.250087 0.749913 0.750536 O\n0.749913 0.250087 0.750536 O\n0.749913 0.749913 0.750536 O\n0.000000 0.253242 0.000000 O\n0.000000 0.746758 0.000000 O\n0.500000 0.246686 0.000000 O\n0.500000 0.753314 0.000000 O\n0.000000 0.250443 0.500000 O\n0.000000 0.749557 0.500000 O\n0.500000 0.249951 0.500000 O\n0.500000 0.750049 0.500000 O\n0.253242 0.000000 0.000000 O\n0.246686 0.500000 0.000000 O\n0.746758 0.000000 0.000000 O\n0.753314 0.500000 0.000000 O\n0.250443 0.000000 0.500000 O\n0.249951 0.500000 0.500000 O\n0.749557 0.000000 0.500000 O\n0.750049 0.500000 0.500000 O\n","nsites":64,"nelements":4,"elements":["Mg","Mn","Zn","O"],"chemical_system":"Mg-Mn-O-Zn","density":3.624351248636539,"density_atomic":0.10260076005811743,"volume":623.7770554891375,"volume_molar":5.869489423459245,"formula_full":"Mg30 Mn1 Zn1 O32","formula_reduced":"Mg30MnZnO32","formula_anonymous":"ABC30D32","energy":-407.03837141,"energy_per_atom":-6.35997455328125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-383.38637141,"band_gap":2.7789,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":5.0007262,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.955000Z","spacegroup":123},{"id":"mp-1073224","created_at":"2022-09-04T14:46:58.029998Z","structure_string":"Mg8 Si12\n1.0\n2.064116 5.136380 0.000000\n-2.064116 5.136380 0.000000\n0.000000 0.953892 17.313912\nMg Si\n8 12\ndirect\n0.138963 0.138963 0.976983 Mg\n0.345819 0.345819 0.539528 Mg\n0.973012 0.973012 0.811955 Mg\n0.610879 0.610879 0.673447 Mg\n0.654181 0.654181 0.460472 Mg\n0.861037 0.861037 0.023017 Mg\n0.389121 0.389121 0.326553 Mg\n0.026988 0.026988 0.188045 Mg\n0.277320 0.277320 0.835153 Si\n0.910951 0.910951 0.661276 Si\n0.650469 0.650469 0.840887 Si\n0.300286 0.300286 0.697087 Si\n0.927576 0.927576 0.444850 Si\n0.545617 0.545617 0.073691 Si\n0.699714 0.699714 0.302913 Si\n0.722680 0.722680 0.164847 Si\n0.089049 0.089049 0.338724 Si\n0.349531 0.349531 0.159113 Si\n0.454383 0.454383 0.926309 Si\n0.072424 0.072424 0.555150 Si\n","nsites":20,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.403854269623534,"density_atomic":0.05447704569324334,"volume":367.1271036358815,"volume_molar":11.054455474531933,"formula_full":"Mg8 Si12","formula_reduced":"Mg2Si3","formula_anonymous":"A2B3","energy":-75.23713321,"energy_per_atom":-3.7618566605,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-76.08913321,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0379243,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.958000Z","spacegroup":12},{"id":"mp-952567","created_at":"2022-09-04T14:46:42.606479Z","structure_string":"Fe4 S6\n1.0\n5.211976 -2.867650 0.000000\n5.211976 2.867650 0.000000\n3.634183 0.000000 4.709651\nFe S\n4 6\ndirect\n0.845826 0.845826 0.845826 Fe\n0.654174 0.654174 0.654174 Fe\n0.154174 0.154174 0.154174 Fe\n0.345826 0.345826 0.345826 Fe\n0.750000 0.067411 0.432589 S\n0.432589 0.750000 0.067411 S\n0.067411 0.432589 0.750000 S\n0.250000 0.932589 0.567411 S\n0.932589 0.567411 0.250000 S\n0.567411 0.250000 0.932589 S\n","nsites":10,"nelements":2,"elements":["Fe","S"],"chemical_system":"Fe-S","density":4.904050957642974,"density_atomic":0.07103178481214305,"volume":140.78204604385044,"volume_molar":8.478092977568686,"formula_full":"Fe4 S6","formula_reduced":"Fe2S3","formula_anonymous":"A2B3","energy":-65.61988341,"energy_per_atom":-6.561988341,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-62.60188341,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.7910432,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.961000Z","spacegroup":167},{"id":"mp-1178279","created_at":"2022-09-04T14:47:00.415386Z","structure_string":"Fe10 O16 F4\n1.0\n4.675914 0.000000 0.000000\n0.000000 7.606587 0.000000\n0.000000 3.325021 9.217556\nFe O F\n10 16 4\ndirect\n0.532085 0.147748 0.548290 Fe\n0.479961 0.358927 0.941724 Fe\n0.492866 0.538690 0.351077 Fe\n0.519851 0.750877 0.743674 Fe\n0.469322 0.941478 0.138450 Fe\n0.032085 0.852252 0.451710 Fe\n0.019851 0.249123 0.256326 Fe\n0.979961 0.641073 0.058276 Fe\n0.969322 0.058522 0.861550 Fe\n0.992866 0.461310 0.648923 Fe\n0.818515 0.705021 0.614638 O\n0.803242 0.473932 0.235851 O\n0.794174 0.881113 0.031629 O\n0.828491 0.082035 0.424424 O\n0.798043 0.300940 0.825400 O\n0.699755 0.383522 0.531056 O\n0.694154 0.992063 0.729326 O\n0.684702 0.594085 0.923015 O\n0.318515 0.294979 0.385362 O\n0.298043 0.699060 0.174600 O\n0.294174 0.118887 0.968371 O\n0.303242 0.526068 0.764149 O\n0.328491 0.917965 0.575576 O\n0.194154 0.007937 0.270674 O\n0.184702 0.405915 0.076985 O\n0.199755 0.616478 0.468944 O\n0.696972 0.787768 0.323747 F\n0.687866 0.185652 0.128357 F\n0.196972 0.212232 0.676253 F\n0.187866 0.814348 0.871643 F\n","nsites":30,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.51002242893258,"density_atomic":0.09150590448056727,"volume":327.8476964988743,"volume_molar":6.5811499205266,"formula_full":"Fe10 O16 F4","formula_reduced":"Fe5(O4F)2","formula_anonymous":"A2B5C8","energy":-218.81878331,"energy_per_atom":-7.293959443666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-183.41878331,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":44.0249763,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.962000Z","spacegroup":4},{"id":"mp-976763","created_at":"2022-09-04T14:47:01.222898Z","structure_string":"Ni1 As1 O3\n1.0\n3.696375 0.000000 0.000000\n0.000000 3.696375 0.000000\n0.000000 0.000000 3.696375\nNi As O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Ni","As","O"],"chemical_system":"As-Ni-O","density":5.97129373706661,"density_atomic":0.09900153572633638,"volume":50.50426706330274,"volume_molar":6.08287610471682,"formula_full":"Ni1 As1 O3","formula_reduced":"NiAsO3","formula_anonymous":"ABC3","energy":-27.91727948,"energy_per_atom":-5.583455896,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-23.31527948,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9980027,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.964000Z","spacegroup":221},{"id":"mp-864891","created_at":"2022-09-04T14:47:03.836189Z","structure_string":"Na6 P6 O18\n1.0\n7.093987 0.000000 0.000000\n-0.031770 7.183955 0.000000\n-1.867661 -0.576279 7.821889\nNa P O\n6 6 18\ndirect\n0.575747 0.757931 0.807794 Na\n0.424253 0.242069 0.192206 Na\n0.058356 0.750112 0.785237 Na\n0.941644 0.249888 0.214763 Na\n0.253187 0.975243 0.512431 Na\n0.746813 0.024757 0.487569 Na\n0.619855 0.233186 0.817077 P\n0.380145 0.766814 0.182923 P\n0.041147 0.234000 0.818619 P\n0.958853 0.766000 0.181381 P\n0.278622 0.441885 0.618807 P\n0.721378 0.558115 0.381193 P\n0.555204 0.058149 0.703192 O\n0.444796 0.941851 0.296808 O\n0.047686 0.059008 0.705879 O\n0.952314 0.940992 0.294121 O\n0.365596 0.766105 0.995173 O\n0.634404 0.233895 0.004827 O\n0.877016 0.763860 0.992632 O\n0.122984 0.236140 0.007368 O\n0.821638 0.309087 0.781789 O\n0.178362 0.690913 0.218211 O\n0.490682 0.408601 0.742784 O\n0.509318 0.591399 0.257216 O\n0.134524 0.408673 0.746100 O\n0.865476 0.591327 0.253900 O\n0.274634 0.648887 0.603591 O\n0.725366 0.351113 0.396409 O\n0.764214 0.695561 0.534311 O\n0.235786 0.304439 0.465689 O\n","nsites":30,"nelements":3,"elements":["Na","P","O"],"chemical_system":"Na-O-P","density":2.548425304533164,"density_atomic":0.07525850980012981,"volume":398.6260169072369,"volume_molar":8.001939948045067,"formula_full":"Na6 P6 O18","formula_reduced":"NaPO3","formula_anonymous":"ABC3","energy":-208.64833367000003,"energy_per_atom":-6.954944455666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-196.28233367,"band_gap":5.1185,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015402,"is_theoretical":false,"updated_at":"2021-11-28T01:37:49.965000Z","spacegroup":2},{"id":"mp-755949","created_at":"2022-09-04T14:47:00.802521Z","structure_string":"Ca8 I12 O2\n1.0\n5.140271 -8.903210 0.000000\n5.140271 8.903210 0.000000\n0.000000 0.000000 7.787348\nCa I O\n8 12 2\ndirect\n0.210292 0.789708 0.016997 Ca\n0.333333 0.666667 0.398393 Ca\n0.210292 0.420583 0.016997 Ca\n0.579417 0.789708 0.016997 Ca\n0.420583 0.210292 0.516997 Ca\n0.666667 0.333333 0.898393 Ca\n0.789708 0.579417 0.516997 Ca\n0.789708 0.210292 0.516997 Ca\n0.135344 0.864656 0.386240 I\n0.076294 0.538147 0.707808 I\n0.135344 0.270687 0.386240 I\n0.461853 0.923706 0.707808 I\n0.461853 0.538147 0.707808 I\n0.270687 0.135344 0.886240 I\n0.729313 0.864656 0.386240 I\n0.538147 0.461853 0.207808 I\n0.538147 0.076294 0.207808 I\n0.864656 0.729313 0.886240 I\n0.923706 0.461853 0.207808 I\n0.864656 0.135344 0.886240 I\n0.333333 0.666667 0.109194 O\n0.666667 0.333333 0.609194 O\n","nsites":22,"nelements":3,"elements":["Ca","I","O"],"chemical_system":"Ca-I-O","density":4.369266134177399,"density_atomic":0.030865297626144914,"volume":712.7745945130486,"volume_molar":19.511040628679556,"formula_full":"Ca8 I12 O2","formula_reduced":"Ca4I6O","formula_anonymous":"AB4C6","energy":-89.69238994,"energy_per_atom":-4.076926815454545,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.77038994,"band_gap":3.2907999999999995,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009192,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.974000Z","spacegroup":186}]}