{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy_per_atom&page=12134","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy_per_atom&page=12132","results":[{"id":"mp-1201612","created_at":"2022-09-04T14:48:08.930624Z","structure_string":"Cs16 Fe16 O32\n1.0\n6.046041 0.000000 0.000000\n0.000000 12.134242 0.000000\n0.000000 0.000000 17.148859\nCs Fe O\n16 16 32\ndirect\n0.250159 0.004725 0.437335 Cs\n0.750159 0.495275 0.562665 Cs\n0.749841 0.504725 0.062665 Cs\n0.249841 0.995275 0.937335 Cs\n0.749841 0.995275 0.562665 Cs\n0.249841 0.504725 0.437335 Cs\n0.250159 0.495275 0.937335 Cs\n0.750159 0.004725 0.062665 Cs\n0.789080 0.255067 0.187014 Cs\n0.289080 0.244933 0.812986 Cs\n0.210920 0.755067 0.312986 Cs\n0.710920 0.744933 0.687014 Cs\n0.210920 0.744933 0.812986 Cs\n0.710920 0.755067 0.187014 Cs\n0.789080 0.244933 0.687014 Cs\n0.289080 0.255067 0.312986 Cs\n0.758463 0.002585 0.311792 Fe\n0.258463 0.497415 0.688208 Fe\n0.241537 0.502585 0.188208 Fe\n0.741537 0.997415 0.811792 Fe\n0.241537 0.997415 0.688208 Fe\n0.741537 0.502585 0.311792 Fe\n0.758463 0.497415 0.811792 Fe\n0.258463 0.002585 0.188208 Fe\n0.275316 0.255546 0.062291 Fe\n0.775316 0.244454 0.937709 Fe\n0.724684 0.755546 0.437709 Fe\n0.224684 0.744454 0.562291 Fe\n0.724684 0.744454 0.937709 Fe\n0.224684 0.755546 0.062291 Fe\n0.275316 0.244454 0.562291 Fe\n0.775316 0.255546 0.437709 Fe\n0.798751 0.141601 0.361774 O\n0.298752 0.358399 0.638226 O\n0.201248 0.641601 0.138226 O\n0.701249 0.858399 0.861774 O\n0.201248 0.858399 0.638226 O\n0.701249 0.641601 0.361774 O\n0.798751 0.358399 0.861774 O\n0.298752 0.141601 0.138226 O\n0.688608 0.111145 0.886482 O\n0.188608 0.388855 0.113518 O\n0.311392 0.611145 0.613518 O\n0.811392 0.888855 0.386482 O\n0.311392 0.888855 0.113518 O\n0.811392 0.611145 0.886482 O\n0.688608 0.388855 0.386482 O\n0.188608 0.111145 0.613518 O\n0.555225 0.220486 0.513660 O\n0.055225 0.279514 0.486340 O\n0.444775 0.720486 0.986340 O\n0.944775 0.779514 0.013660 O\n0.444775 0.779514 0.486340 O\n0.944775 0.720486 0.513660 O\n0.555225 0.279514 0.013660 O\n0.055225 0.220486 0.986340 O\n0.463598 0.989158 0.272630 O\n0.963598 0.510842 0.727370 O\n0.536402 0.489158 0.227370 O\n0.036402 0.010842 0.772630 O\n0.536402 0.010842 0.727370 O\n0.036402 0.489158 0.272630 O\n0.463598 0.510842 0.772630 O\n0.963598 0.989158 0.227370 O\n","nsites":64,"nelements":3,"elements":["Cs","Fe","O"],"chemical_system":"Cs-Fe-O","density":4.661753988214186,"density_atomic":0.05086991411945781,"volume":1258.1110290398528,"volume_molar":11.838315169666316,"formula_full":"Cs16 Fe16 O32","formula_reduced":"CsFeO2","formula_anonymous":"ABC2","energy":-416.0658892,"energy_per_atom":-6.50102951875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-357.9858892,"band_gap":1.9752,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":80.0009666,"is_theoretical":false,"updated_at":"2021-11-28T01:38:30.242000Z","spacegroup":61},{"id":"mp-18662","created_at":"2022-09-04T14:48:08.840147Z","structure_string":"Ho8 Si8 O28\n1.0\n5.077395 0.000000 0.000000\n0.000000 8.158749 0.000000\n0.000000 0.000000 13.751068\nHo Si O\n8 8 28\ndirect\n0.842542 0.510046 0.625609 Ho\n0.157458 0.010046 0.374391 Ho\n0.657458 0.510046 0.125609 Ho\n0.342542 0.010046 0.874391 Ho\n0.842542 0.989954 0.625609 Ho\n0.157458 0.489954 0.374391 Ho\n0.657458 0.989954 0.125609 Ho\n0.342542 0.489954 0.874391 Ho\n0.125815 0.250000 0.040817 Si\n0.874185 0.750000 0.959183 Si\n0.374185 0.250000 0.540817 Si\n0.625815 0.750000 0.459183 Si\n0.880164 0.250000 0.818213 Si\n0.119836 0.750000 0.181787 Si\n0.619836 0.250000 0.318213 Si\n0.380164 0.750000 0.681787 Si\n0.847836 0.250000 0.100179 O\n0.152164 0.750000 0.899821 O\n0.652164 0.250000 0.600179 O\n0.347836 0.750000 0.399821 O\n0.294003 0.419672 0.047661 O\n0.705997 0.919672 0.952339 O\n0.205997 0.419672 0.547661 O\n0.794003 0.919672 0.452339 O\n0.294003 0.080328 0.047661 O\n0.705997 0.580328 0.952339 O\n0.205997 0.080328 0.547661 O\n0.794003 0.580328 0.452339 O\n0.066449 0.250000 0.919511 O\n0.933551 0.750000 0.080489 O\n0.433551 0.250000 0.419511 O\n0.566449 0.750000 0.580489 O\n0.491523 0.584426 0.733505 O\n0.508477 0.084426 0.266495 O\n0.008477 0.584426 0.233505 O\n0.991523 0.084426 0.766495 O\n0.491523 0.915574 0.733505 O\n0.508477 0.415574 0.266495 O\n0.008477 0.915574 0.233505 O\n0.991523 0.415574 0.766495 O\n0.068740 0.750000 0.655098 O\n0.931260 0.250000 0.344902 O\n0.431260 0.750000 0.155098 O\n0.568740 0.250000 0.844902 O\n","nsites":44,"nelements":3,"elements":["Ho","Si","O"],"chemical_system":"Ho-O-Si","density":5.807128116566869,"density_atomic":0.07724168217627768,"volume":569.6406235636489,"volume_molar":7.79649094935106,"formula_full":"Ho8 Si8 O28","formula_reduced":"Ho2Si2O7","formula_anonymous":"A2B2C7","energy":-380.43106102,"energy_per_atom":-8.646160477727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-361.19506102,"band_gap":5.0053,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0027937,"is_theoretical":true,"updated_at":"2021-11-28T01:38:27.821000Z","spacegroup":62},{"id":"mp-753808","created_at":"2022-09-04T14:48:08.896068Z","structure_string":"W4 O4 F12\n1.0\n6.579950 6.556092 0.000000\n-6.579950 6.556092 0.000000\n0.000000 0.002355 3.796535\nW O F\n4 4 12\ndirect\n0.367310 0.367310 0.258593 W\n0.868559 0.130951 0.741198 W\n0.130951 0.868559 0.741198 W\n0.631213 0.631213 0.258616 W\n0.369920 0.369920 0.758649 O\n0.874870 0.124994 0.241544 O\n0.124994 0.874870 0.241544 O\n0.624745 0.624745 0.758274 O\n0.589294 0.407719 0.257743 F\n0.168232 0.390230 0.259326 F\n0.881612 0.332813 0.741011 F\n0.390230 0.168232 0.259326 F\n0.666971 0.118555 0.741553 F\n0.091406 0.091406 0.741900 F\n0.908923 0.908923 0.742712 F\n0.332813 0.881612 0.741011 F\n0.619699 0.832159 0.258129 F\n0.118555 0.666971 0.741553 F\n0.832159 0.619699 0.258129 F\n0.407719 0.589294 0.257743 F\n","nsites":20,"nelements":3,"elements":["W","O","F"],"chemical_system":"F-O-W","density":5.208079425947178,"density_atomic":0.06105833526875373,"volume":327.5556058311811,"volume_molar":9.862929825212248,"formula_full":"W4 O4 F12","formula_reduced":"WOF3","formula_anonymous":"ABC3","energy":-143.81047045,"energy_per_atom":-7.1905235224999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-117.76647045,"band_gap":0.3668,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9999653,"is_theoretical":true,"updated_at":"2021-11-28T01:38:31.747000Z","spacegroup":8},{"id":"mp-756358","created_at":"2022-09-04T14:48:08.911844Z","structure_string":"Li2 Fe4 O4 F6\n1.0\n-5.114985 0.000000 0.000000\n2.533032 5.369167 0.000000\n-0.047932 -2.530270 -6.640422\nLi Fe O F\n2 4 4 6\ndirect\n0.116299 0.563290 0.015860 Li\n0.065019 0.465146 0.526017 Li\n0.675056 0.893660 0.871038 Fe\n0.705251 0.883462 0.367668 Fe\n0.279798 0.106847 0.623978 Fe\n0.325003 0.123985 0.129478 Fe\n0.863820 0.905073 0.633042 O\n0.507286 0.891153 0.130525 O\n0.454237 0.090504 0.859885 O\n0.117977 0.114075 0.366834 O\n0.635496 0.501652 0.243722 F\n0.294303 0.750910 0.451424 F\n0.937909 0.754965 0.962344 F\n0.041948 0.246642 0.040400 F\n0.677725 0.243117 0.531413 F\n0.325826 0.500257 0.751013 F\n","nsites":16,"nelements":4,"elements":["Li","Fe","O","F"],"chemical_system":"F-Fe-Li-O","density":3.781044617615478,"density_atomic":0.08773502945086287,"volume":182.36729502622447,"volume_molar":6.864009504177323,"formula_full":"Li2 Fe4 O4 F6","formula_reduced":"LiFe2O2F3","formula_anonymous":"AB2C2D3","energy":-106.02468008,"energy_per_atom":-6.626542505,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.48068008,"band_gap":1.9177,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":20.0002624,"is_theoretical":true,"updated_at":"2021-11-28T01:38:29.651000Z","spacegroup":1},{"id":"mp-1208850","created_at":"2022-09-04T14:48:08.921845Z","structure_string":"Tb12 Ge24 Pt16\n1.0\n4.401550 0.000000 0.000000\n0.000000 8.869772 0.000000\n0.000000 0.000000 25.942302\nTb Ge Pt\n12 24 16\ndirect\n0.250000 0.374953 0.279833 Tb\n0.750000 0.625047 0.720167 Tb\n0.750000 0.874953 0.220167 Tb\n0.250000 0.125047 0.779833 Tb\n0.250000 0.134728 0.407540 Tb\n0.750000 0.865272 0.592460 Tb\n0.750000 0.634728 0.092460 Tb\n0.250000 0.365272 0.907540 Tb\n0.250000 0.613879 0.408085 Tb\n0.750000 0.386121 0.591915 Tb\n0.750000 0.113879 0.091915 Tb\n0.250000 0.886121 0.908085 Tb\n0.250000 0.727427 0.285613 Ge\n0.750000 0.272573 0.714387 Ge\n0.750000 0.227427 0.214387 Ge\n0.250000 0.772573 0.785613 Ge\n0.250000 0.374054 0.142401 Ge\n0.750000 0.625946 0.857599 Ge\n0.750000 0.874054 0.357599 Ge\n0.250000 0.125946 0.642401 Ge\n0.250000 0.022028 0.285388 Ge\n0.750000 0.977972 0.714612 Ge\n0.750000 0.522028 0.214612 Ge\n0.250000 0.477972 0.785388 Ge\n0.250000 0.873979 0.139014 Ge\n0.750000 0.126021 0.860986 Ge\n0.750000 0.373979 0.360986 Ge\n0.250000 0.626021 0.639014 Ge\n0.250000 0.127496 0.002921 Ge\n0.750000 0.872504 0.997079 Ge\n0.750000 0.627496 0.497079 Ge\n0.250000 0.372504 0.502921 Ge\n0.250000 0.877179 0.499068 Ge\n0.750000 0.122821 0.500932 Ge\n0.750000 0.377179 0.000932 Ge\n0.250000 0.622821 0.999068 Ge\n0.250000 0.626100 0.187421 Pt\n0.750000 0.373900 0.812579 Pt\n0.750000 0.126100 0.312579 Pt\n0.250000 0.873900 0.687421 Pt\n0.250000 0.628120 0.544555 Pt\n0.750000 0.371880 0.455445 Pt\n0.750000 0.128120 0.955445 Pt\n0.250000 0.871880 0.044555 Pt\n0.250000 0.122182 0.187419 Pt\n0.750000 0.877818 0.812581 Pt\n0.750000 0.622182 0.312581 Pt\n0.250000 0.377818 0.687419 Pt\n0.250000 0.378717 0.049154 Pt\n0.750000 0.621283 0.950846 Pt\n0.750000 0.878717 0.450846 Pt\n0.250000 0.121283 0.549154 Pt\n","nsites":52,"nelements":3,"elements":["Tb","Ge","Pt"],"chemical_system":"Ge-Pt-Tb","density":11.102662536681526,"density_atomic":0.05134246750740227,"volume":1012.8067957096712,"volume_molar":11.729355935477315,"formula_full":"Tb12 Ge24 Pt16","formula_reduced":"Tb3(Ge3Pt2)2","formula_anonymous":"A3B4C6","energy":-309.40300159,"energy_per_atom":-5.9500577228846145,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-309.40300159,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0021573,"is_theoretical":true,"updated_at":"2021-11-28T01:38:32.657000Z","spacegroup":62},{"id":"mp-1223903","created_at":"2022-09-04T14:48:08.931999Z","structure_string":"In2 Cu2 Ni2\n1.0\n-2.171325 -3.760312 0.000000\n-2.171325 3.760312 0.000000\n0.000000 0.000000 -5.344845\nIn Cu Ni\n2 2 2\ndirect\n0.666672 0.333328 0.750000 In\n0.333328 0.666672 0.250000 In\n0.666671 0.333329 0.250000 Cu\n0.333329 0.666671 0.750000 Cu\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n","nsites":6,"nelements":3,"elements":["In","Cu","Ni"],"chemical_system":"Cu-In-Ni","density":9.02025438951869,"density_atomic":0.0687444158800295,"volume":87.27981645041545,"volume_molar":8.760189002856093,"formula_full":"In2 Cu2 Ni2","formula_reduced":"InCuNi","formula_anonymous":"ABC","energy":-25.02565492,"energy_per_atom":-4.170942486666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-25.02565492,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001523,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.959000Z","spacegroup":194},{"id":"mp-1210515","created_at":"2022-09-04T14:48:08.968272Z","structure_string":"Sm4 I4 Cl4 O52\n1.0\n7.026434 0.000000 0.000000\n0.000000 11.913839 0.000000\n0.000000 2.618462 13.700558\nSm I Cl O\n4 4 4 52\ndirect\n0.357829 0.022999 0.812257 Sm\n0.642171 0.977001 0.187743 Sm\n0.857829 0.977001 0.687743 Sm\n0.142171 0.022999 0.312257 Sm\n0.861767 0.929212 0.943742 I\n0.138233 0.070788 0.056258 I\n0.361767 0.070788 0.556258 I\n0.638233 0.929212 0.443742 I\n0.234676 0.547292 0.616368 Cl\n0.765324 0.452708 0.383632 Cl\n0.734676 0.452708 0.883632 Cl\n0.265324 0.547292 0.116368 Cl\n0.813098 0.783345 0.703832 O\n0.186902 0.216655 0.296168 O\n0.313098 0.216655 0.796168 O\n0.686902 0.783345 0.203832 O\n0.407242 0.915161 0.549483 O\n0.592758 0.084839 0.450517 O\n0.907242 0.084839 0.950517 O\n0.092758 0.915161 0.049483 O\n0.220459 0.350693 0.936568 O\n0.779541 0.649307 0.063432 O\n0.720459 0.649307 0.563432 O\n0.279541 0.350693 0.436568 O\n0.681455 0.967486 0.840204 O\n0.318545 0.032514 0.159796 O\n0.181455 0.032514 0.659796 O\n0.818545 0.967486 0.340204 O\n0.390970 0.762727 0.820733 O\n0.609030 0.237273 0.179267 O\n0.890970 0.237273 0.679267 O\n0.109030 0.762727 0.320733 O\n0.344851 0.309266 0.516389 O\n0.655149 0.690734 0.483611 O\n0.844851 0.690734 0.983611 O\n0.155149 0.309266 0.016389 O\n0.407271 0.498511 0.667548 O\n0.592729 0.501489 0.332452 O\n0.907271 0.501489 0.832452 O\n0.092729 0.498511 0.167548 O\n0.277087 0.585016 0.513614 O\n0.722913 0.414984 0.486386 O\n0.777087 0.414984 0.986386 O\n0.222913 0.585016 0.013614 O\n0.181629 0.644557 0.661998 O\n0.818371 0.355443 0.338002 O\n0.681629 0.355443 0.838002 O\n0.318371 0.644557 0.161998 O\n0.831330 0.918956 0.540916 O\n0.168670 0.081044 0.459084 O\n0.331330 0.081044 0.959084 O\n0.668670 0.918956 0.040916 O\n0.405314 0.774306 0.906682 O\n0.594686 0.225694 0.093318 O\n0.905314 0.225694 0.593318 O\n0.094686 0.774306 0.406682 O\n0.050097 0.942504 0.834328 O\n0.949903 0.057496 0.165672 O\n0.550097 0.057496 0.665672 O\n0.449903 0.942504 0.334328 O\n0.083404 0.463178 0.628814 O\n0.916596 0.536822 0.371186 O\n0.583404 0.536822 0.871186 O\n0.416596 0.463178 0.128814 O\n","nsites":64,"nelements":4,"elements":["Sm","I","Cl","O"],"chemical_system":"Cl-I-O-Sm","density":3.015641963714711,"density_atomic":0.05580267527900135,"volume":1146.8984180420346,"volume_molar":10.791849548235087,"formula_full":"Sm4 I4 Cl4 O52","formula_reduced":"SmIClO13","formula_anonymous":"ABCD13","energy":-318.65041926000004,"energy_per_atom":-4.9789128009375005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-310.27841926,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":21.2239829,"is_theoretical":true,"updated_at":"2021-11-28T01:38:33.904000Z","spacegroup":14},{"id":"mp-1178668","created_at":"2022-09-04T14:48:10.458184Z","structure_string":"Zn2 O4 F4\n1.0\n6.392251 1.497906 -0.081966\n-0.095507 1.490359 7.064728\n6.295966 -0.004010 6.985001\nZn O F\n2 4 4\ndirect\n0.261328 0.258421 0.239031 Zn\n0.995821 0.997506 0.002081 Zn\n0.391182 0.109589 0.104854 O\n0.113827 0.392838 0.387551 O\n0.846806 0.133043 0.149581 O\n0.133632 0.847714 0.869192 O\n0.865609 0.652767 0.844537 F\n0.657283 0.863499 0.633389 F\n0.393501 0.600080 0.394505 F\n0.596838 0.394423 0.610796 F\n","nsites":10,"nelements":3,"elements":["Zn","O","F"],"chemical_system":"F-O-Zn","density":3.328083625278524,"density_atomic":0.07400851637276543,"volume":135.11958474659986,"volume_molar":8.137091587767733,"formula_full":"Zn2 O4 F4","formula_reduced":"Zn(OF)2","formula_anonymous":"AB2C2","energy":-36.471025350000005,"energy_per_atom":-3.6471025350000006,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.87502535,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0091947,"is_theoretical":true,"updated_at":"2021-11-28T01:38:25.678000Z","spacegroup":15},{"id":"mp-1246774","created_at":"2022-09-04T14:48:08.869166Z","structure_string":"Si14 Ni2 N20\n1.0\n6.639189 0.000000 0.127307\n0.000000 6.962072 0.000000\n-2.384547 0.000000 9.397480\nSi Ni N\n14 2 20\ndirect\n0.543392 0.982599 0.822383 Si\n0.543392 0.017401 0.322383 Si\n0.349604 0.018289 0.022457 Si\n0.349604 0.981711 0.522457 Si\n0.116768 0.400707 0.074710 Si\n0.116768 0.599293 0.574710 Si\n0.655414 0.360369 0.987335 Si\n0.655414 0.639631 0.487335 Si\n0.846687 0.618736 0.811594 Si\n0.846687 0.381264 0.311594 Si\n0.299814 0.623439 0.881857 Si\n0.299814 0.376561 0.381857 Si\n0.486061 0.366478 0.685437 Si\n0.486061 0.633522 0.185437 Si\n0.970481 0.883801 0.685908 Ni\n0.970481 0.116199 0.185908 Ni\n0.754353 0.848041 0.807396 N\n0.754353 0.151959 0.307396 N\n0.549490 0.138670 0.966448 N\n0.549490 0.861330 0.466448 N\n0.324473 0.868639 0.869946 N\n0.324473 0.131361 0.369946 N\n0.153226 0.160018 0.051358 N\n0.153226 0.839982 0.551358 N\n0.288556 0.505512 0.723634 N\n0.288556 0.494488 0.223634 N\n0.450537 0.121504 0.671262 N\n0.450537 0.878496 0.171262 N\n0.878643 0.374616 0.128480 N\n0.878643 0.625384 0.628480 N\n0.075627 0.569125 0.937242 N\n0.075627 0.430875 0.437242 N\n0.700713 0.416194 0.821509 N\n0.700713 0.583806 0.321509 N\n0.498461 0.542417 0.020347 N\n0.498461 0.457583 0.520347 N\n","nsites":36,"nelements":3,"elements":["Si","Ni","N"],"chemical_system":"N-Ni-Si","density":3.0081376401853137,"density_atomic":0.082476380174163,"volume":436.4886034520409,"volume_molar":7.301655028122257,"formula_full":"Si14 Ni2 N20","formula_reduced":"Si7NiN10","formula_anonymous":"AB7C10","energy":-289.67233724000005,"energy_per_atom":-8.046453812222223,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-282.45233724,"band_gap":0.5976999999999997,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":6.68e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:27.313000Z","spacegroup":7},{"id":"mp-1037887","created_at":"2022-09-04T14:48:08.870122Z","structure_string":"Mg30 Mn1 B1 O32\n1.0\n8.525744 0.000000 0.000000\n0.000000 8.525744 0.000000\n0.000000 0.000000 8.529349\nMg Mn B 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\n0.252743 0.252743 0.000000 Mg\n0.252743 0.747257 0.000000 Mg\n0.747257 0.252743 0.000000 Mg\n0.747257 0.747257 0.000000 Mg\n0.250453 0.250453 0.500000 Mg\n0.250453 0.749547 0.500000 Mg\n0.749547 0.250453 0.500000 Mg\n0.749547 0.749547 0.500000 Mg\n0.000000 0.251150 0.251140 Mg\n0.000000 0.748850 0.251140 Mg\n0.500000 0.251931 0.248257 Mg\n0.500000 0.748069 0.248257 Mg\n0.000000 0.251150 0.748860 Mg\n0.000000 0.748850 0.748860 Mg\n0.500000 0.251931 0.751743 Mg\n0.500000 0.748069 0.751743 Mg\n0.251150 0.000000 0.251140 Mg\n0.251931 0.500000 0.248257 Mg\n0.748850 0.000000 0.251140 Mg\n0.748069 0.500000 0.248257 Mg\n0.251150 0.000000 0.748860 Mg\n0.251931 0.500000 0.751743 Mg\n0.748850 0.000000 0.748860 Mg\n0.748069 0.500000 0.751743 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.256710 O\n0.000000 0.500000 0.249761 O\n0.500000 0.000000 0.249761 O\n0.500000 0.500000 0.247884 O\n0.000000 0.000000 0.743290 O\n0.000000 0.500000 0.750239 O\n0.500000 0.000000 0.750239 O\n0.500000 0.500000 0.752116 O\n0.250179 0.250179 0.249610 O\n0.250179 0.749821 0.249610 O\n0.749821 0.250179 0.249610 O\n0.749821 0.749821 0.249610 O\n0.250179 0.250179 0.750390 O\n0.250179 0.749821 0.750390 O\n0.749821 0.250179 0.750390 O\n0.749821 0.749821 0.750390 O\n0.000000 0.257266 0.000000 O\n0.000000 0.742734 0.000000 O\n0.500000 0.254139 0.000000 O\n0.500000 0.745861 0.000000 O\n0.000000 0.251423 0.500000 O\n0.000000 0.748577 0.500000 O\n0.500000 0.251243 0.500000 O\n0.500000 0.748757 0.500000 O\n0.257266 0.000000 0.000000 O\n0.254139 0.500000 0.000000 O\n0.742734 0.000000 0.000000 O\n0.745861 0.500000 0.000000 O\n0.251423 0.000000 0.500000 O\n0.251243 0.500000 0.500000 O\n0.748577 0.000000 0.500000 O\n0.748757 0.500000 0.500000 O\n","nsites":64,"nelements":4,"elements":["Mg","Mn","B","O"],"chemical_system":"B-Mg-Mn-O","density":3.50029217004385,"density_atomic":0.10322847530107296,"volume":619.9839706373614,"volume_molar":5.833798031440464,"formula_full":"Mg30 Mn1 B1 O32","formula_reduced":"Mg30MnBO32","formula_anonymous":"ABC30D32","energy":-407.52851745,"energy_per_atom":-6.36763308515625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-383.87651745,"band_gap":0.3776999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0007396,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.486000Z","spacegroup":123},{"id":"mp-643158","created_at":"2022-09-04T14:48:08.875042Z","structure_string":"P2 H16 I2 N8\n1.0\n8.502508 0.000000 0.000000\n0.000000 8.502508 0.000000\n0.000000 0.000000 5.222908\nP H I N\n2 16 2 8\ndirect\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.925363 0.718031 0.268934 H\n0.574637 0.218031 0.268934 H\n0.425363 0.781969 0.268934 H\n0.074637 0.281969 0.268934 H\n0.574637 0.781969 0.731066 H\n0.925363 0.281969 0.731066 H\n0.074637 0.718031 0.731066 H\n0.425363 0.218031 0.731066 H\n0.718031 0.925363 0.731066 H\n0.218031 0.574637 0.731066 H\n0.781969 0.425363 0.731066 H\n0.281969 0.074637 0.731066 H\n0.781969 0.574637 0.268934 H\n0.281969 0.925363 0.268934 H\n0.718031 0.074637 0.268934 H\n0.218031 0.425363 0.268934 H\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000000 I\n0.878983 0.378983 0.646786 N\n0.621017 0.878983 0.646786 N\n0.378983 0.121017 0.646786 N\n0.121017 0.621017 0.646786 N\n0.621017 0.121017 0.353214 N\n0.878983 0.621017 0.353214 N\n0.121017 0.378983 0.353214 N\n0.378983 0.878983 0.353214 N\n","nsites":28,"nelements":4,"elements":["P","H","I","N"],"chemical_system":"H-I-N-P","density":1.9523787302387396,"density_atomic":0.07415689835264258,"volume":377.57781975791363,"volume_molar":8.120809922985947,"formula_full":"P2 H16 I2 N8","formula_reduced":"PH8IN4","formula_anonymous":"ABC4D8","energy":-149.95096023,"energy_per_atom":-5.355391436785714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-146.30496023,"band_gap":4.0191,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0786381,"is_theoretical":false,"updated_at":"2021-11-28T01:38:28.455000Z","spacegroup":125},{"id":"mp-1095784","created_at":"2022-09-04T14:48:08.884858Z","structure_string":"Li1 Al1 Zn2\n1.0\n-5.311388 5.322754 7.526007\n5.311388 -5.322754 7.526007\n5.311388 5.322754 -7.526007\nLi Al Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.249880 0.249880 Zn\n0.000000 0.750120 0.750120 Zn\n","nsites":4,"nelements":3,"elements":["Li","Al","Zn"],"chemical_system":"Al-Li-Zn","density":0.32142566175254844,"density_atomic":0.004699925339734008,"volume":851.0773492896335,"volume_molar":128.13268987674647,"formula_full":"Li1 Al1 Zn2","formula_reduced":"LiAlZn2","formula_anonymous":"ABC2","energy":-3.25380539,"energy_per_atom":-0.8134513475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-3.25380539,"band_gap":0.1497999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.999738,"is_theoretical":true,"updated_at":"2021-11-28T01:38:28.739000Z","spacegroup":71}]}