{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12131","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12129","results":[{"id":"mp-1041661","created_at":"2022-09-04T14:48:21.155862Z","structure_string":"Zn4 Cr2 W2 O12\n1.0\n2.601759 -2.654192 3.682864\n2.921912 -2.650937 -3.906569\n5.584724 5.196460 -0.202118\nZn Cr W O\n4 2 2 12\ndirect\n0.010257 0.486438 0.233079 Zn\n0.510254 0.986577 0.733165 Zn\n0.505382 0.062707 0.268043 Zn\n0.005403 0.563247 0.768177 Zn\n0.508106 0.503825 0.990202 Cr\n0.008014 0.003926 0.490104 Cr\n0.508391 0.508835 0.492678 W\n0.008449 0.008882 0.992619 W\n0.185114 0.689290 0.049355 O\n0.685172 0.189298 0.549495 O\n0.205551 0.309888 0.420065 O\n0.705489 0.809855 0.920073 O\n0.640129 0.493516 0.242022 O\n0.140090 0.993400 0.741958 O\n0.327983 0.817476 0.428728 O\n0.828202 0.317489 0.928897 O\n0.874080 0.006319 0.240505 O\n0.374044 0.506219 0.740617 O\n0.318482 0.193401 0.056251 O\n0.818082 0.693573 0.556288 O\n","nsites":20,"nelements":4,"elements":["Zn","Cr","W","O"],"chemical_system":"Cr-O-W-Zn","density":6.9527045201280595,"density_atomic":0.09050063773273533,"volume":220.99291785173492,"volume_molar":6.654252291331322,"formula_full":"Zn4 Cr2 W2 O12","formula_reduced":"Zn2CrWO6","formula_anonymous":"ABC2D6","energy":-149.83007163,"energy_per_atom":-7.4915035815,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-128.71207163,"band_gap":1.4293999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.98e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:49.343000Z","spacegroup":146},{"id":"mp-768976","created_at":"2022-09-04T14:48:22.561075Z","structure_string":"Cs12 Sc4 O12\n1.0\n7.414807 0.000000 0.000000\n0.000000 8.211377 0.000000\n0.000000 1.306179 11.851006\nCs Sc O\n12 4 12\ndirect\n0.331972 0.349191 0.073176 Cs\n0.620259 0.952130 0.155746 Cs\n0.821755 0.376398 0.194345 Cs\n0.321755 0.623602 0.305655 Cs\n0.120259 0.047870 0.344254 Cs\n0.831972 0.650809 0.426824 Cs\n0.168028 0.349191 0.573176 Cs\n0.879741 0.952130 0.655746 Cs\n0.678245 0.376398 0.694345 Cs\n0.178245 0.623602 0.805655 Cs\n0.379741 0.047870 0.844254 Cs\n0.668028 0.650809 0.926824 Cs\n0.081470 0.848558 0.064851 Sc\n0.581470 0.151442 0.435149 Sc\n0.418530 0.848558 0.564851 Sc\n0.918530 0.151442 0.935149 Sc\n0.326053 0.759246 0.041930 O\n0.054383 0.095650 0.085127 O\n0.949214 0.712838 0.184171 O\n0.449214 0.287162 0.315829 O\n0.554383 0.904350 0.414873 O\n0.826053 0.240754 0.458070 O\n0.173947 0.759246 0.541930 O\n0.445617 0.095650 0.585127 O\n0.550786 0.712838 0.684171 O\n0.050786 0.287162 0.815829 O\n0.945617 0.904350 0.914873 O\n0.673947 0.240754 0.958070 O\n","nsites":28,"nelements":3,"elements":["Cs","Sc","O"],"chemical_system":"Cs-O-Sc","density":4.525975000049062,"density_atomic":0.03880493588402869,"volume":721.5576926522954,"volume_molar":15.51900711290336,"formula_full":"Cs12 Sc4 O12","formula_reduced":"Cs3ScO3","formula_anonymous":"AB3C3","energy":-159.03624782,"energy_per_atom":-5.679865993571428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-150.79224782,"band_gap":2.7453,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.41e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:39:11.600000Z","spacegroup":14},{"id":"mp-1020666","created_at":"2022-09-04T14:48:22.573346Z","structure_string":"Li8 P4 O14\n1.0\n5.580598 0.000000 0.000000\n-0.852740 5.759394 0.000000\n-1.344774 -2.532763 9.568187\nLi P O\n8 4 14\ndirect\n0.202657 0.897330 0.192764 Li\n0.797343 0.102670 0.807236 Li\n0.596257 0.314216 0.421446 Li\n0.403743 0.685784 0.578554 Li\n0.709198 0.761340 0.304517 Li\n0.290802 0.238660 0.695483 Li\n0.698338 0.687872 0.000423 Li\n0.301662 0.312128 0.999577 Li\n0.830135 0.288512 0.131364 P\n0.169865 0.711488 0.868636 P\n0.033610 0.220266 0.425828 P\n0.966390 0.779734 0.574172 P\n0.037748 0.363842 0.261538 O\n0.962252 0.636158 0.738462 O\n0.647236 0.464552 0.134006 O\n0.352764 0.535448 0.865994 O\n0.543136 0.023374 0.247133 O\n0.456864 0.976626 0.752867 O\n0.937983 0.240366 0.997516 O\n0.062017 0.759634 0.002484 O\n0.673881 0.021651 0.125102 O\n0.326119 0.978349 0.874898 O\n0.301125 0.331130 0.508699 O\n0.698875 0.668870 0.491301 O\n0.040326 0.958792 0.345090 O\n0.959674 0.041208 0.654910 O\n","nsites":26,"nelements":3,"elements":["Li","P","O"],"chemical_system":"Li-O-P","density":2.1782793659959134,"density_atomic":0.08454465664079447,"volume":307.5297840579849,"volume_molar":7.123029413421497,"formula_full":"Li8 P4 O14","formula_reduced":"Li4P2O7","formula_anonymous":"A2B4C7","energy":-161.62370507,"energy_per_atom":-6.216296348846154,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-155.11370507,"band_gap":2.8528,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017721,"is_theoretical":true,"updated_at":"2021-11-28T01:39:35.665000Z","spacegroup":2},{"id":"mp-779552","created_at":"2022-09-04T14:48:23.728404Z","structure_string":"Zn8 Te16 O40\n1.0\n8.653339 0.000000 0.000000\n0.000000 9.112506 0.000000\n0.000000 0.000000 12.359378\nZn Te O\n8 16 40\ndirect\n0.518365 0.014786 0.123010 Zn\n0.518365 0.014786 0.376990 Zn\n0.018365 0.485214 0.623010 Zn\n0.018365 0.485214 0.876990 Zn\n0.981635 0.514786 0.123010 Zn\n0.981635 0.514786 0.376990 Zn\n0.481635 0.985214 0.876990 Zn\n0.481635 0.985214 0.623010 Zn\n0.198569 0.104756 0.250000 Te\n0.838554 0.149468 0.514648 Te\n0.838554 0.149468 0.985352 Te\n0.182222 0.166684 0.750000 Te\n0.682222 0.333316 0.250000 Te\n0.338554 0.350532 0.014648 Te\n0.338554 0.350532 0.485352 Te\n0.698569 0.395244 0.750000 Te\n0.301431 0.604756 0.250000 Te\n0.661446 0.649468 0.514648 Te\n0.661446 0.649468 0.985352 Te\n0.317778 0.666684 0.750000 Te\n0.817778 0.833316 0.250000 Te\n0.161446 0.850532 0.014648 Te\n0.161446 0.850532 0.485352 Te\n0.801431 0.895244 0.750000 Te\n0.906676 0.008327 0.627733 O\n0.906676 0.008327 0.872267 O\n0.633481 0.031483 0.750000 O\n0.620407 0.118038 0.512231 O\n0.620407 0.118038 0.987769 O\n0.657984 0.123661 0.250000 O\n0.322291 0.156138 0.630548 O\n0.322291 0.156138 0.869452 O\n0.349709 0.191461 0.114182 O\n0.349709 0.191461 0.385818 O\n0.849709 0.308539 0.614182 O\n0.849709 0.308539 0.885818 O\n0.822291 0.343862 0.130548 O\n0.822291 0.343862 0.369452 O\n0.157984 0.376339 0.750000 O\n0.120407 0.381962 0.012231 O\n0.120407 0.381962 0.487769 O\n0.133481 0.468517 0.250000 O\n0.406676 0.491673 0.372267 O\n0.406676 0.491673 0.127733 O\n0.593324 0.508327 0.872267 O\n0.593324 0.508327 0.627733 O\n0.866519 0.531483 0.750000 O\n0.879593 0.618038 0.512231 O\n0.879593 0.618038 0.987769 O\n0.842016 0.623661 0.250000 O\n0.177709 0.656138 0.869452 O\n0.177709 0.656138 0.630548 O\n0.150291 0.691461 0.114182 O\n0.150291 0.691461 0.385818 O\n0.650291 0.808539 0.885818 O\n0.650291 0.808539 0.614182 O\n0.677709 0.843862 0.130548 O\n0.677709 0.843862 0.369452 O\n0.342016 0.876339 0.750000 O\n0.379593 0.881962 0.012231 O\n0.379593 0.881962 0.487769 O\n0.366519 0.968517 0.250000 O\n0.093324 0.991673 0.127733 O\n0.093324 0.991673 0.372267 O\n","nsites":64,"nelements":3,"elements":["Zn","Te","O"],"chemical_system":"O-Te-Zn","density":5.4605749694373245,"density_atomic":0.06566921335746023,"volume":974.5814930297074,"volume_molar":9.170417082993527,"formula_full":"Zn8 Te16 O40","formula_reduced":"ZnTe2O5","formula_anonymous":"AB2C5","energy":-358.7408181,"energy_per_atom":-5.6053252828125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-331.2608181,"band_gap":2.6398,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0147303,"is_theoretical":true,"updated_at":"2021-11-28T01:39:32.387000Z","spacegroup":62},{"id":"mp-849758","created_at":"2022-09-04T14:48:21.151455Z","structure_string":"P16 W4 O48\n1.0\n8.423626 0.000000 0.000000\n0.000000 9.592973 0.000000\n0.000000 0.000000 12.967703\nP W O\n16 4 48\ndirect\n0.175918 0.502141 0.139274 P\n0.824082 0.002141 0.139274 P\n0.468718 0.012415 0.153757 P\n0.531282 0.512415 0.153757 P\n0.031282 0.512415 0.346243 P\n0.968718 0.012415 0.346243 P\n0.324082 0.002141 0.360726 P\n0.675918 0.502141 0.360726 P\n0.324082 0.497859 0.639274 P\n0.675918 0.997859 0.639274 P\n0.031282 0.987585 0.653757 P\n0.968718 0.487585 0.653757 P\n0.468718 0.487585 0.846243 P\n0.531282 0.987585 0.846243 P\n0.175918 0.997859 0.860726 P\n0.824082 0.497859 0.860726 P\n0.639998 0.250000 0.000000 W\n0.360002 0.750000 0.000000 W\n0.139998 0.250000 0.500000 W\n0.860002 0.750000 0.500000 W\n0.191650 0.627930 0.067894 O\n0.808350 0.127930 0.067894 O\n0.533864 0.626544 0.072639 O\n0.466136 0.126544 0.072639 O\n0.091062 0.376618 0.107848 O\n0.908938 0.876618 0.107848 O\n0.624069 0.381938 0.124671 O\n0.375931 0.881938 0.124671 O\n0.643674 0.965638 0.181091 O\n0.356326 0.465638 0.181091 O\n0.105057 0.574914 0.244668 O\n0.894943 0.074914 0.244668 O\n0.394943 0.074914 0.255332 O\n0.605057 0.574914 0.255332 O\n0.856326 0.465638 0.318909 O\n0.143674 0.965638 0.318909 O\n0.875931 0.881938 0.375329 O\n0.124069 0.381938 0.375329 O\n0.591062 0.376618 0.392152 O\n0.408938 0.876618 0.392152 O\n0.033864 0.626544 0.427361 O\n0.966136 0.126544 0.427361 O\n0.691650 0.627930 0.432106 O\n0.308350 0.127930 0.432106 O\n0.308350 0.372070 0.567894 O\n0.691650 0.872070 0.567894 O\n0.033864 0.873456 0.572639 O\n0.966136 0.373456 0.572639 O\n0.408938 0.623382 0.607848 O\n0.591062 0.123382 0.607848 O\n0.124069 0.118062 0.624671 O\n0.875931 0.618062 0.624671 O\n0.143674 0.534362 0.681091 O\n0.856326 0.034362 0.681091 O\n0.394943 0.425086 0.744668 O\n0.605057 0.925086 0.744668 O\n0.105057 0.925086 0.755332 O\n0.894943 0.425086 0.755332 O\n0.356326 0.034362 0.818909 O\n0.643674 0.534362 0.818909 O\n0.375931 0.618062 0.875329 O\n0.624069 0.118062 0.875329 O\n0.091062 0.123382 0.892152 O\n0.908938 0.623382 0.892152 O\n0.466136 0.373456 0.927361 O\n0.533864 0.873456 0.927361 O\n0.191650 0.872070 0.932106 O\n0.808350 0.372070 0.932106 O\n","nsites":68,"nelements":3,"elements":["P","W","O"],"chemical_system":"O-P-W","density":3.167577772275521,"density_atomic":0.0648923585165506,"volume":1047.8891745421274,"volume_molar":9.280200161724853,"formula_full":"P16 W4 O48","formula_reduced":"P4WO12","formula_anonymous":"AB4C12","energy":-544.56270993,"energy_per_atom":-8.008275146029412,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-493.83470993,"band_gap":2.9507,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9973955,"is_theoretical":true,"updated_at":"2021-11-28T01:39:03.211000Z","spacegroup":60},{"id":"mp-1100795","created_at":"2022-09-04T14:48:21.153975Z","structure_string":"Zr2 Cl6\n1.0\n6.278204 0.000000 0.000000\n-2.981325 -5.539837 0.000000\n-3.097078 1.656487 -6.708279\nZr Cl\n2 6\ndirect\n0.857003 0.142149 0.000032 Zr\n0.142997 0.857851 0.999968 Zr\n0.354536 0.074645 0.785138 Cl\n0.676705 0.760584 0.749641 Cl\n0.005605 0.427221 0.787598 Cl\n0.994395 0.572779 0.212402 Cl\n0.323295 0.239416 0.250359 Cl\n0.645464 0.925355 0.214862 Cl\n","nsites":8,"nelements":2,"elements":["Zr","Cl"],"chemical_system":"Cl-Zr","density":2.8124521466647248,"density_atomic":0.03428834001676702,"volume":233.31546514319433,"volume_molar":17.563232157214873,"formula_full":"Zr2 Cl6","formula_reduced":"ZrCl3","formula_anonymous":"AB3","energy":-45.61050129,"energy_per_atom":-5.70131266125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-41.92650129,"band_gap":0.3657999999999997,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0037876,"is_theoretical":true,"updated_at":"2021-11-28T01:38:54.053000Z","spacegroup":2},{"id":"mp-1272295","created_at":"2022-09-04T14:48:21.154653Z","structure_string":"Al4 V8 O16\n1.0\n1.722105 4.893179 2.936005\n-5.136386 0.109305 8.961432\n5.215362 0.051552 2.894199\nAl V O\n4 8 16\ndirect\n0.633188 0.314093 0.934933 Al\n0.619311 0.815384 0.435039 Al\n0.381552 0.185705 0.564555 Al\n0.365531 0.686410 0.064477 Al\n0.497577 0.000878 0.001153 V\n0.502703 0.499930 0.497885 V\n0.999783 0.999823 0.501945 V\n0.998394 0.500289 0.001927 V\n0.014602 0.248712 0.248486 V\n0.986793 0.749433 0.750373 V\n0.000248 0.500990 0.501117 V\n0.999651 0.999840 0.997884 V\n0.257876 0.121469 0.379167 O\n0.237022 0.624311 0.882248 O\n0.765543 0.373641 0.115988 O\n0.740444 0.879151 0.623221 O\n0.758967 0.378166 0.629274 O\n0.738997 0.877305 0.129455 O\n0.246791 0.373994 0.628807 O\n0.248712 0.873422 0.129369 O\n0.754216 0.126059 0.381922 O\n0.740622 0.620073 0.876650 O\n0.747555 0.127368 0.871628 O\n0.755024 0.627214 0.372278 O\n0.259512 0.122986 0.869418 O\n0.244388 0.621126 0.368422 O\n0.257747 0.379764 0.125677 O\n0.247251 0.872467 0.616705 O\n","nsites":28,"nelements":3,"elements":["Al","V","O"],"chemical_system":"Al-O-V","density":4.288196292775906,"density_atomic":0.09372956929023527,"volume":298.73176855531585,"volume_molar":6.425016999013764,"formula_full":"Al4 V8 O16","formula_reduced":"AlV2O4","formula_anonymous":"AB2C4","energy":-243.17429556000005,"energy_per_atom":-8.684796270000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-218.58229556,"band_gap":0.3638000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0021763,"is_theoretical":true,"updated_at":"2021-11-28T01:39:11.052000Z","spacegroup":15},{"id":"mp-1218845","created_at":"2022-09-04T14:48:21.155970Z","structure_string":"Sr2 Eu3 Ge10\n1.0\n2.101152 -3.639301 0.000000\n2.101152 3.639301 0.000000\n0.000000 0.000000 24.930142\nSr Eu Ge\n2 3 10\ndirect\n0.000000 0.000000 0.100468 Sr\n0.000000 0.000000 0.899532 Sr\n0.000000 0.000000 0.699721 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.300279 Eu\n0.333333 0.666667 0.619695 Ge\n0.333333 0.666667 0.419790 Ge\n0.333333 0.666667 0.221450 Ge\n0.333333 0.666667 0.019536 Ge\n0.333333 0.666667 0.817584 Ge\n0.666667 0.333333 0.580210 Ge\n0.666667 0.333333 0.380305 Ge\n0.666667 0.333333 0.182416 Ge\n0.666667 0.333333 0.980464 Ge\n0.666667 0.333333 0.778550 Ge\n","nsites":15,"nelements":3,"elements":["Sr","Eu","Ge"],"chemical_system":"Eu-Ge-Sr","density":5.912470372581949,"density_atomic":0.03934241937058137,"volume":381.26785896691393,"volume_molar":15.306991426417225,"formula_full":"Sr2 Eu3 Ge10","formula_reduced":"Sr2Eu3Ge10","formula_anonymous":"A2B3C10","energy":-88.22009995,"energy_per_atom":-5.881339996666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-88.22009995,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.9934747,"is_theoretical":true,"updated_at":"2021-11-28T01:39:30.455000Z","spacegroup":164},{"id":"mp-1246971","created_at":"2022-09-04T14:48:21.160426Z","structure_string":"Y4 Co6 N8\n1.0\n5.695512 -0.575237 0.466756\n-4.884661 6.242007 0.000000\n0.373959 0.292640 6.581170\nY Co N\n4 6 8\ndirect\n0.672341 0.215077 0.661296 Y\n0.327659 0.542736 0.838704 Y\n0.327659 0.784923 0.338704 Y\n0.672341 0.457264 0.161296 Y\n0.218086 0.990294 0.035817 Co\n0.781914 0.772207 0.464183 Co\n0.781914 0.009706 0.964183 Co\n0.218086 0.227793 0.535817 Co\n0.000000 0.745422 0.750000 Co\n0.000000 0.254578 0.250000 Co\n0.204775 0.982815 0.521163 N\n0.795225 0.778041 0.978837 N\n0.795225 0.017185 0.478837 N\n0.204775 0.221959 0.021163 N\n0.741260 0.220519 0.036991 N\n0.258740 0.479259 0.463009 N\n0.258740 0.779481 0.963009 N\n0.741260 0.520741 0.536991 N\n","nsites":18,"nelements":3,"elements":["Y","Co","N"],"chemical_system":"Co-N-Y","density":6.381028161058888,"density_atomic":0.08422186367207088,"volume":213.72122647493785,"volume_molar":7.150329495732858,"formula_full":"Y4 Co6 N8","formula_reduced":"Y2Co3N4","formula_anonymous":"A2B3C4","energy":-146.5041121,"energy_per_atom":-8.139117338888887,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-143.6161121,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4698235,"is_theoretical":true,"updated_at":"2021-11-28T01:38:56.427000Z","spacegroup":15},{"id":"mp-1208234","created_at":"2022-09-04T14:48:21.194344Z","structure_string":"Th2 Ag1 P2 O1\n1.0\n3.385379 0.000000 0.000000\n0.000000 3.385379 0.000000\n0.000000 0.000000 14.545922\nTh Ag P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.646583 Th\n0.500000 0.500000 0.353417 Th\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.163255 P\n0.500000 0.500000 0.836745 P\n0.500000 0.500000 0.500000 O\n","nsites":6,"nelements":4,"elements":["Th","Ag","P","O"],"chemical_system":"Ag-O-P-Th","density":6.473422262195688,"density_atomic":0.035991123532046275,"volume":166.70777156088604,"volume_molar":16.732294435426343,"formula_full":"Th2 Ag1 P2 O1","formula_reduced":"Th2AgP2O","formula_anonymous":"ABC2D2","energy":-35.39513339,"energy_per_atom":-5.899188898333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-34.70813339,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7.68e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:39:05.439000Z","spacegroup":123},{"id":"mp-1032997","created_at":"2022-09-04T14:48:21.234772Z","structure_string":"Ca1 Mg6 V1 O8\n1.0\n8.683520 0.000000 0.000000\n0.000000 4.387768 0.000000\n0.000000 0.000000 4.387768\nCa Mg V O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257345 0.000000 0.500000 Mg\n0.742655 -0.000000 0.500000 Mg\n0.257345 0.500000 0.000000 Mg\n0.742655 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 V\n0.264727 -0.000000 -0.000000 O\n0.735273 0.000000 0.000000 O\n0.255404 0.500000 0.500000 O\n0.744596 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":["Ca","Mg","V","O"],"chemical_system":"Ca-Mg-O-V","density":3.6238817452254115,"density_atomic":0.09570549211709478,"volume":167.17953845766917,"volume_molar":6.292366954899482,"formula_full":"Ca1 Mg6 V1 O8","formula_reduced":"CaMg6VO8","formula_anonymous":"ABC6D8","energy":-106.64606326,"energy_per_atom":-6.66537895375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.45006326,"band_gap":2.2285999999999992,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.0001268,"is_theoretical":true,"updated_at":"2021-11-28T01:39:31.460000Z","spacegroup":123},{"id":"mp-773018","created_at":"2022-09-04T14:48:21.171644Z","structure_string":"Li2 Mg1 Cr3 Se3 S3 O24\n1.0\n8.540899 0.000000 0.000000\n4.174282 7.477161 0.000000\n4.172982 2.292878 7.733092\nLi Mg Cr Se S O\n2 1 3 3 3 24\ndirect\n0.769218 0.169637 0.634056 Li\n0.422054 0.760730 0.624058 Li\n0.167320 0.152510 0.541110 Mg\n0.845255 0.849344 0.452319 Cr\n0.644692 0.654137 0.068680 Cr\n0.351855 0.351813 0.931863 Cr\n0.945681 0.254893 0.252338 Se\n0.757768 0.458539 0.751653 Se\n0.256354 0.544644 0.246279 Se\n0.470235 0.030964 0.750320 S\n0.546641 0.954034 0.253968 S\n0.030172 0.756674 0.743464 S\n0.977199 0.032049 0.293533 O\n0.960098 0.275140 0.421452 O\n0.980033 0.321410 0.704811 O\n0.659274 0.024466 0.608004 O\n0.508054 0.101779 0.099722 O\n0.728642 0.402210 0.242223 O\n0.352195 0.996713 0.697246 O\n0.620109 0.365086 0.758182 O\n0.688680 0.484663 0.944568 O\n0.894802 0.701726 0.914261 O\n0.383168 0.219792 0.769708 O\n0.700110 0.670193 0.602378 O\n0.302315 0.338303 0.391432 O\n0.636085 0.765364 0.226392 O\n0.105720 0.302738 0.066755 O\n0.301243 0.531155 0.052631 O\n0.385234 0.655244 0.226941 O\n0.679604 0.977907 0.299174 O\n0.226361 0.643814 0.747991 O\n0.503467 0.888738 0.911652 O\n0.368988 0.955949 0.405373 O\n0.026924 0.680183 0.300350 O\n0.007499 0.719946 0.608420 O\n0.999251 0.958213 0.697493 O\n","nsites":36,"nelements":6,"elements":["Li","Mg","Cr","Se","S","O"],"chemical_system":"Cr-Li-Mg-O-S-Se","density":3.063983509454943,"density_atomic":0.07289689086204654,"volume":493.8482228018212,"volume_molar":8.261176421634469,"formula_full":"Li2 Mg1 Cr3 Se3 S3 O24","formula_reduced":"Li2MgCr3Se3(SO8)3","formula_anonymous":"AB2C3D3E3F24","energy":-242.63020415,"energy_per_atom":-6.739727893055555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-220.14520415,"band_gap":0.6478000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.9988608,"is_theoretical":true,"updated_at":"2021-11-28T01:39:32.977000Z","spacegroup":1}]}