HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=160",
"results": [
{
"id": "mp-1199804",
"created_at": "2022-09-04T14:45:16.276526Z",
"structure_string": "Si20 H24 C16 N8 Cl40\n1.0\n13.552055 0.000000 0.000000\n0.000000 13.659402 0.000000\n0.000000 0.000000 14.067530\nSi H C N Cl\n20 24 16 8 40\ndirect\n0.890350 0.030306 0.830321 Si\n0.390350 0.469694 0.669679 Si\n0.109650 0.530306 0.669679 Si\n0.609650 0.969694 0.830321 Si\n0.109650 0.969694 0.169679 Si\n0.609650 0.530306 0.330321 Si\n0.890350 0.469694 0.330321 Si\n0.390350 0.030306 0.169679 Si\n0.836525 0.018496 0.668206 Si\n0.336525 0.481503 0.831794 Si\n0.163475 0.518497 0.831794 Si\n0.663475 0.981503 0.668206 Si\n0.163475 0.981503 0.331794 Si\n0.663475 0.518497 0.168206 Si\n0.836525 0.481503 0.168206 Si\n0.336525 0.018496 0.331794 Si\n0.750000 0.000000 0.931092 Si\n0.250000 0.500000 0.568908 Si\n0.250000 0.000000 0.068908 Si\n0.750000 0.500000 0.431092 Si\n0.720591 0.617984 0.835966 H\n0.220591 0.882016 0.664034 H\n0.279409 0.117984 0.664034 H\n0.779409 0.382016 0.835966 H\n0.279409 0.382016 0.164034 H\n0.779409 0.117984 0.335966 H\n0.720591 0.882016 0.335966 H\n0.220591 0.617984 0.164034 H\n0.819040 0.601721 0.752682 H\n0.319040 0.898279 0.747318 H\n0.180960 0.101721 0.747318 H\n0.680960 0.398279 0.752682 H\n0.180960 0.398279 0.247318 H\n0.680960 0.101721 0.252682 H\n0.819040 0.898279 0.252682 H\n0.319040 0.601721 0.247318 H\n0.845798 0.625778 0.874951 H\n0.345798 0.874222 0.625049 H\n0.154202 0.125778 0.625049 H\n0.654202 0.374222 0.874951 H\n0.154202 0.374222 0.125049 H\n0.654202 0.125778 0.374951 H\n0.845798 0.874222 0.374951 H\n0.345798 0.625778 0.125049 H\n0.794067 0.746598 0.797605 C\n0.294067 0.753402 0.702395 C\n0.205933 0.246598 0.702395 C\n0.705933 0.253402 0.797605 C\n0.205933 0.253402 0.202395 C\n0.705933 0.246598 0.297605 C\n0.794067 0.753402 0.297605 C\n0.294067 0.746598 0.202395 C\n0.795173 0.642422 0.816123 C\n0.295173 0.857578 0.683877 C\n0.204827 0.142422 0.683877 C\n0.704827 0.357578 0.816123 C\n0.204827 0.357578 0.183877 C\n0.704827 0.142422 0.316123 C\n0.795173 0.857578 0.316123 C\n0.295173 0.642422 0.183877 C\n0.791701 0.830555 0.783778 N\n0.291701 0.669445 0.716222 N\n0.208299 0.330555 0.716222 N\n0.708299 0.169445 0.783778 N\n0.208299 0.169445 0.216222 N\n0.708299 0.330555 0.283778 N\n0.791701 0.669445 0.283778 N\n0.291701 0.830555 0.216222 N\n0.775613 0.883846 0.022427 Cl\n0.275613 0.616154 0.477573 Cl\n0.224387 0.383846 0.477573 Cl\n0.724387 0.116154 0.022427 Cl\n0.224387 0.116154 0.977573 Cl\n0.724387 0.383846 0.522427 Cl\n0.775613 0.616154 0.522427 Cl\n0.275613 0.883846 0.977573 Cl\n0.952274 0.166470 0.856953 Cl\n0.452274 0.333530 0.643047 Cl\n0.047726 0.666470 0.643047 Cl\n0.547726 0.833530 0.856953 Cl\n0.047726 0.833530 0.143047 Cl\n0.547726 0.666470 0.356953 Cl\n0.952274 0.333530 0.356953 Cl\n0.452274 0.166470 0.143047 Cl\n0.005825 0.935325 0.857756 Cl\n0.505825 0.564675 0.642244 Cl\n0.994175 0.435325 0.642244 Cl\n0.494175 0.064675 0.857756 Cl\n0.994175 0.064675 0.142244 Cl\n0.494175 0.435325 0.357756 Cl\n0.005825 0.564675 0.357756 Cl\n0.505825 0.935325 0.142244 Cl\n0.917025 0.915146 0.593125 Cl\n0.417025 0.584854 0.906875 Cl\n0.082975 0.415146 0.906875 Cl\n0.582975 0.084854 0.593125 Cl\n0.082975 0.084854 0.406875 Cl\n0.582975 0.415146 0.093125 Cl\n0.917025 0.584854 0.093125 Cl\n0.417025 0.915146 0.406875 Cl\n0.866452 0.146496 0.594216 Cl\n0.366452 0.353504 0.905784 Cl\n0.133548 0.646496 0.905784 Cl\n0.633548 0.853504 0.594216 Cl\n0.133548 0.853504 0.405784 Cl\n0.633548 0.646496 0.094216 Cl\n0.866452 0.353504 0.094216 Cl\n0.366452 0.146496 0.405784 Cl\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si",
"density": 1.4718934630831644,
"density_atomic": 0.04147334489255415,
"volume": 2604.082219068605,
"volume_molar": 14.520508957263237,
"formula_full": "Si20 H24 C16 N8 Cl40",
"formula_reduced": "Si5H6C4(NCl5)2",
"formula_anonymous": "A2B4C5D6E10",
"energy": -564.4713366,
"energy_per_atom": -5.22658645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.0233366,
"band_gap": 3.5385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.183000Z",
"spacegroup": 60
},
{
"id": "mp-760008",
"created_at": "2022-09-04T14:45:07.428179Z",
"structure_string": "Li12 Fe4 P8 O32\n1.0\n-0.026779 5.821166 -4.796228\n-0.026605 -5.822010 -4.797243\n-10.293573 -0.000240 -4.553058\nLi Fe P O\n12 4 8 32\ndirect\n0.357086 0.607894 0.935668 Li\n0.857087 0.107895 0.935669 Li\n0.142092 0.892927 0.064333 Li\n0.642092 0.392927 0.064332 Li\n0.237590 0.484618 0.769874 Li\n0.737590 0.984619 0.769873 Li\n0.265319 0.012476 0.230127 Li\n0.765318 0.512476 0.230127 Li\n0.248978 0.749527 0.501543 Li\n0.748978 0.249527 0.501544 Li\n0.500472 0.501027 0.498450 Li\n0.000472 0.001026 0.498448 Li\n0.773256 0.522518 0.725998 Fe\n0.727436 0.976823 0.274005 Fe\n0.273240 0.022495 0.725991 Fe\n0.227433 0.476825 0.274022 Fe\n0.977531 0.727047 0.902852 P\n0.477544 0.227065 0.902856 P\n0.522908 0.772508 0.097149 P\n0.022895 0.272501 0.097151 P\n0.115406 0.364717 0.588754 P\n0.615411 0.864718 0.588748 P\n0.385300 0.134549 0.411242 P\n0.885283 0.634544 0.411249 P\n0.054611 0.303944 0.953157 O\n0.554609 0.803939 0.953157 O\n0.446056 0.195388 0.046848 O\n0.946052 0.695389 0.046846 O\n0.826575 0.576297 0.883328 O\n0.326568 0.076308 0.883324 O\n0.673692 0.923437 0.116669 O\n0.173688 0.423439 0.116677 O\n0.457821 0.707155 0.587593 O\n0.957828 0.207166 0.587589 O\n0.042729 0.792293 0.412411 O\n0.542725 0.292292 0.412409 O\n0.250514 0.999827 0.550932 O\n0.750510 0.499820 0.550930 O\n0.250057 0.499618 0.449066 O\n0.750058 0.999612 0.449066 O\n0.979561 0.937957 0.829698 O\n0.479558 0.437962 0.829703 O\n0.188396 0.729117 0.829461 O\n0.688394 0.229121 0.829469 O\n0.311948 0.770439 0.170326 O\n0.811947 0.270447 0.170323 O\n0.520876 0.561694 0.170514 O\n0.020879 0.061696 0.170515 O\n0.042482 0.503688 0.660104 O\n0.542495 0.003694 0.660103 O\n0.254244 0.291625 0.660047 O\n0.754248 0.791631 0.660040 O\n0.246469 0.207512 0.339839 O\n0.746465 0.707515 0.339843 O\n0.458384 0.995603 0.340005 O\n0.958379 0.495603 0.340008 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0879736788858887,
"density_atomic": 0.09765059949123893,
"volume": 573.4731818520402,
"volume_molar": 6.167028969996542,
"formula_full": "Li12 Fe4 P8 O32",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -401.61463367,
"energy_per_atom": -7.171689886964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.60663367,
"band_gap": 1.8956,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.442000Z",
"spacegroup": 11
},
{
"id": "mp-1245280",
"created_at": "2022-09-04T14:45:16.802620Z",
"structure_string": "Zn50 S50\n1.0\n13.914812 0.105078 -0.238380\n0.158710 13.519244 -0.087802\n-0.124309 -0.088309 12.457597\nZn S\n50 50\ndirect\n0.439148 0.926998 0.895360 Zn\n0.383654 0.272831 0.190732 Zn\n0.739653 0.201397 0.934944 Zn\n0.566194 0.280013 0.880522 Zn\n0.146889 0.149608 0.202897 Zn\n0.843025 0.290058 0.651587 Zn\n0.510522 0.913955 0.634423 Zn\n0.793329 0.184358 0.150359 Zn\n0.277666 0.105529 0.704073 Zn\n0.515227 0.717549 0.870768 Zn\n0.717941 0.440820 0.494093 Zn\n0.733921 0.926940 0.090495 Zn\n0.803719 0.619572 0.088983 Zn\n0.976224 0.051393 0.988751 Zn\n0.192847 0.655744 0.027635 Zn\n0.693438 0.449528 0.051698 Zn\n0.981103 0.114111 0.461614 Zn\n0.061499 0.772392 0.266202 Zn\n0.947998 0.024222 0.303693 Zn\n0.071739 0.941868 0.720233 Zn\n0.893642 0.287195 0.852723 Zn\n0.586644 0.298182 0.678364 Zn\n0.818570 0.470105 0.199393 Zn\n0.594300 0.165944 0.420555 Zn\n0.290706 0.082748 0.022326 Zn\n0.291298 0.708567 0.675053 Zn\n0.835195 0.808949 0.840135 Zn\n0.573516 0.791170 0.029560 Zn\n0.669704 0.038123 0.897020 Zn\n0.522426 0.138590 0.745848 Zn\n0.364433 0.868221 0.168110 Zn\n0.002814 0.388608 0.441813 Zn\n0.386904 0.752748 0.411913 Zn\n0.264715 0.310238 0.452804 Zn\n0.296145 0.032328 0.359952 Zn\n0.611056 0.771815 0.278823 Zn\n0.575976 0.383894 0.264192 Zn\n0.660820 0.712391 0.663947 Zn\n0.173878 0.218225 0.603321 Zn\n0.447212 0.502100 0.467141 Zn\n0.222838 0.493529 0.276425 Zn\n0.471776 0.535300 0.743092 Zn\n0.289400 0.365947 0.644279 Zn\n0.977953 0.596828 0.353657 Zn\n0.928766 0.134868 0.736540 Zn\n0.142905 0.773461 0.889993 Zn\n0.014497 0.622159 0.991684 Zn\n0.814105 0.511692 0.803788 Zn\n0.212550 0.411192 0.994686 Zn\n0.826799 0.894072 0.534420 Zn\n0.628296 0.008865 0.714545 S\n0.049043 0.021427 0.155711 S\n0.461006 0.158786 0.552465 S\n0.906915 0.210436 0.021817 S\n0.008478 0.262037 0.560219 S\n0.240029 0.246257 0.085827 S\n0.351949 0.397543 0.335365 S\n0.712449 0.763809 0.137375 S\n0.729425 0.328982 0.193086 S\n0.719602 0.379806 0.884547 S\n0.455566 0.406685 0.627486 S\n0.617302 0.600618 0.785732 S\n0.529588 0.221078 0.258245 S\n0.325439 0.581246 0.818165 S\n0.331445 0.628946 0.512025 S\n0.776013 0.036990 0.234453 S\n0.419974 0.813270 0.744902 S\n0.274644 0.534352 0.110666 S\n0.132654 0.782370 0.709306 S\n0.811026 0.773207 0.665066 S\n0.041672 0.449498 0.988700 S\n0.694518 0.270109 0.542780 S\n0.066477 0.078014 0.836118 S\n0.189709 0.165714 0.386278 S\n0.454625 0.741401 0.245558 S\n0.206911 0.931946 0.962170 S\n0.596458 0.511926 0.390042 S\n0.997979 0.755961 0.434900 S\n0.465760 0.350109 0.009044 S\n0.835070 0.463410 0.631415 S\n0.990529 0.419256 0.833359 S\n0.859952 0.648512 0.911901 S\n0.556758 0.772635 0.531486 S\n0.866182 0.471960 0.374443 S\n0.216641 0.808755 0.256092 S\n0.114956 0.506080 0.407893 S\n0.570097 0.971497 0.025098 S\n0.834326 0.948621 0.944000 S\n0.241794 0.453664 0.803942 S\n0.680430 0.786907 0.440910 S\n0.530585 0.467385 0.093221 S\n0.383662 0.088508 0.853101 S\n0.251869 0.871022 0.405749 S\n0.364270 0.034386 0.190125 S\n0.696448 0.026944 0.373674 S\n0.322370 0.831099 0.990290 S\n0.941310 0.003864 0.613280 S\n0.888428 0.848085 0.366497 S\n0.392586 0.023012 0.545564 S\n0.970965 0.661694 0.170064 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4544251592303397,
"density_atomic": 0.04268427388013132,
"volume": 2342.7832058435934,
"volume_molar": 14.108570235754172,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.46636342,
"energy_per_atom": -3.3246636341999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.31636342,
"band_gap": 1.1895999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.592000Z",
"spacegroup": 1
},
{
"id": "mp-1233331",
"created_at": "2022-09-04T14:45:09.240240Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n6.100011 0.171471 -2.055968\n-1.634946 7.683278 0.031732\n-0.026942 0.098040 5.443667\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.029470 0.594150 0.516992 Mg\n0.195664 0.644607 0.105948 Al\n0.824435 0.344992 0.862826 Al\n0.257245 0.375680 0.901025 H\n0.777107 0.610735 0.035322 H\n0.179115 0.882077 0.799467 H\n0.824757 0.187015 0.258070 H\n0.638480 0.908136 0.850031 Pb\n0.338279 0.133311 0.421947 Pb\n0.136613 0.440745 0.883410 O\n0.888973 0.536111 0.103665 O\n0.099980 0.764752 0.807613 O\n0.873967 0.169445 0.109392 O\n0.150585 0.809077 0.314108 F\n0.785880 0.169492 0.613114 F\n0.267350 0.521384 0.406901 F\n0.760667 0.484369 0.580824 F\n0.484646 0.734867 0.165487 F\n0.528453 0.318685 0.826358 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Mg",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.367049876875232,
"density_atomic": 0.07406103246974965,
"volume": 256.54516776768645,
"volume_molar": 8.131321639972752,
"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.00942007999998,
"energy_per_atom": -5.632074741052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.48942008000002,
"band_gap": 0.1345999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.660000Z",
"spacegroup": 1
},
{
"id": "mp-1213684",
"created_at": "2022-09-04T14:45:11.628865Z",
"structure_string": "Cs2 Cr2 S4 O16\n1.0\n-2.560774 -4.435004 -0.000238\n-5.121125 -0.000245 -0.000584\n-0.002026 0.000223 -17.784811\nCs Cr S O\n2 2 4 16\ndirect\n0.000384 0.999493 0.250035 Cs\n0.000391 0.999749 0.749937 Cs\n0.999987 0.999891 0.500026 Cr\n0.000358 0.000020 0.999883 Cr\n0.333231 0.333402 0.403121 S\n0.333377 0.333407 0.903065 S\n0.666686 0.666633 0.096907 S\n0.666588 0.666668 0.596960 S\n0.333097 0.333723 0.320896 O\n0.333644 0.333160 0.820842 O\n0.666776 0.666328 0.179136 O\n0.666337 0.666867 0.679182 O\n0.647417 0.218591 0.430311 O\n0.647308 0.218790 0.930331 O\n0.218550 0.133927 0.430307 O\n0.218633 0.134048 0.930263 O\n0.865916 0.781571 0.069690 O\n0.866075 0.781308 0.569747 O\n0.133870 0.647517 0.430316 O\n0.133807 0.647570 0.930226 O\n0.352463 0.866131 0.069696 O\n0.352504 0.866106 0.569708 O\n0.781297 0.352573 0.069660 O\n0.781302 0.352527 0.569755 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-Cs-O-S",
"density": 3.099949476377655,
"density_atomic": 0.05941753047922935,
"volume": 403.92119642854743,
"volume_molar": 10.135292920168009,
"formula_full": "Cs2 Cr2 S4 O16",
"formula_reduced": "CsCr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -167.21338496,
"energy_per_atom": -6.967224373333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.22338496,
"band_gap": 2.7386000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.649000Z",
"spacegroup": 150
},
{
"id": "mp-768304",
"created_at": "2022-09-04T14:45:11.496605Z",
"structure_string": "Cr4 S4 O16\n1.0\n2.677904 4.038163 0.000721\n-8.052615 4.050790 0.001085\n-0.000236 0.001407 6.989523\nCr S O\n4 4 16\ndirect\n0.499903 0.499802 0.999921 Cr\n0.999797 0.000001 0.500011 Cr\n0.000073 0.999999 0.000002 Cr\n0.500194 0.500023 0.499964 Cr\n0.519354 0.172897 0.250015 S\n0.019346 0.672867 0.249919 S\n0.980651 0.327121 0.749971 S\n0.480643 0.827142 0.750086 S\n0.567506 0.340352 0.249986 O\n0.067503 0.840351 0.249891 O\n0.704975 0.387711 0.749932 O\n0.204957 0.887728 0.750063 O\n0.795068 0.112318 0.250027 O\n0.295093 0.612308 0.249862 O\n0.932524 0.159660 0.749988 O\n0.432532 0.659666 0.750071 O\n0.367888 0.122581 0.073626 O\n0.867719 0.622511 0.073638 O\n0.367771 0.122545 0.426444 O\n0.867977 0.622578 0.426424 O\n0.132324 0.377499 0.573649 O\n0.632132 0.877476 0.573631 O\n0.131953 0.377396 0.926460 O\n0.632116 0.877468 0.926418 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"S",
"O"
],
"chemical_system": "Cr-O-S",
"density": 3.2445327093948313,
"density_atomic": 0.07918088980851024,
"volume": 303.10343894898386,
"volume_molar": 7.605548225795197,
"formula_full": "Cr4 S4 O16",
"formula_reduced": "CrSO4",
"formula_anonymous": "ABC4",
"energy": -181.54705848,
"energy_per_atom": -7.56446077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.55905848,
"band_gap": 1.5224000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.581000Z",
"spacegroup": 63
},
{
"id": "mp-752488",
"created_at": "2022-09-04T14:45:15.365837Z",
"structure_string": "Li12 Fe4 O4 F12\n1.0\n4.202056 -4.202077 0.010453\n4.209635 4.209655 0.000088\n0.007682 -0.007507 8.633903\nLi Fe O F\n12 4 4 12\ndirect\n0.749999 0.249997 0.250000 Li\n0.250001 0.750003 0.750000 Li\n0.250000 0.750001 0.249999 Li\n0.750001 0.249999 0.750001 Li\n0.750001 0.750002 0.250000 Li\n0.249999 0.249997 0.750000 Li\n0.250000 0.249998 0.250000 Li\n0.750000 0.750003 0.750000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.499999 0.500001 0.500003 Fe\n0.000000 0.499996 0.999999 Fe\n0.999997 0.999995 0.999999 Fe\n0.499999 0.000003 0.500001 Fe\n0.719171 0.249998 0.501152 O\n0.219186 0.750007 0.001137 O\n0.280827 0.750003 0.498847 O\n0.780818 0.249996 0.998864 O\n0.777259 0.750011 0.505056 F\n0.277262 0.249987 0.005053 F\n0.222740 0.249987 0.494943 F\n0.722738 0.750012 0.994947 F\n0.997454 0.500871 0.259143 F\n0.497442 0.000891 0.759135 F\n0.002553 0.000891 0.740866 F\n0.502535 0.500880 0.240853 F\n0.997449 0.999111 0.259134 F\n0.497464 0.499120 0.759146 F\n0.002547 0.499127 0.740857 F\n0.502557 0.999109 0.240866 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.254451453569929,
"density_atomic": 0.10476238418741368,
"volume": 305.4531475987975,
"volume_molar": 5.74838078257817,
"formula_full": "Li12 Fe4 O4 F12",
"formula_reduced": "Li3FeOF3",
"formula_anonymous": "ABC3D3",
"energy": -184.26482738,
"energy_per_atom": -5.758275855625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.94882738,
"band_gap": 3.5132000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.585000Z",
"spacegroup": 74
},
{
"id": "mp-753318",
"created_at": "2022-09-04T14:45:16.339455Z",
"structure_string": "Dy2 B2 O6\n1.0\n2.056676 -3.379498 0.000000\n2.056676 3.379498 0.000000\n0.000000 0.000000 8.671067\nDy B O\n2 2 6\ndirect\n0.052462 0.052462 0.000000 Dy\n0.052462 0.052462 0.500000 Dy\n0.501869 0.758455 0.250000 B\n0.758455 0.501869 0.750000 B\n0.333568 0.674862 0.103573 O\n0.333568 0.674862 0.396427 O\n0.892411 0.957574 0.250000 O\n0.674862 0.333568 0.603573 O\n0.674862 0.333568 0.896427 O\n0.957574 0.892411 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"B",
"O"
],
"chemical_system": "B-Dy-O",
"density": 6.097586218203746,
"density_atomic": 0.08296203346934711,
"volume": 120.53706474895905,
"volume_molar": 7.258911707154656,
"formula_full": "Dy2 B2 O6",
"formula_reduced": "DyBO3",
"formula_anonymous": "ABC3",
"energy": -86.92332451,
"energy_per_atom": -8.692332451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.80132451,
"band_gap": 4.514,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.968000Z",
"spacegroup": 40
},
{
"id": "mp-1009009",
"created_at": "2022-09-04T14:45:10.068433Z",
"structure_string": "Li1 F1\n1.0\n2.559533 0.000000 0.000000\n0.000000 2.559533 0.000000\n0.000000 0.000000 2.559533\nLi F\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 F\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Li",
"F"
],
"chemical_system": "F-Li",
"density": 2.5687798004040814,
"density_atomic": 0.11927455250646654,
"volume": 16.768036081221673,
"volume_molar": 5.048973677493786,
"formula_full": "Li1 F1",
"formula_reduced": "LiF",
"formula_anonymous": "AB",
"energy": -9.57720691,
"energy_per_atom": -4.788603455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.11520691,
"band_gap": 7.559299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.475000Z",
"spacegroup": 221
},
{
"id": "mp-1248154",
"created_at": "2022-09-04T14:45:16.846952Z",
"structure_string": "K6 Al11 Si13 Ag5 O48\n1.0\n12.660527 0.000000 0.007134\n0.000000 12.653369 0.000000\n0.010431 0.000000 12.045599\nK Al Si Ag O\n6 11 13 5 48\ndirect\n0.543922 0.389172 0.951343 K\n0.543922 0.610828 0.951343 K\n0.749289 0.232196 0.755359 K\n0.745760 0.248855 0.247226 K\n0.745760 0.751145 0.247226 K\n0.749289 0.767804 0.755359 K\n0.368089 0.182137 0.003456 Al\n0.368089 0.817863 0.003456 Al\n0.370857 0.000000 0.807247 Al\n0.629928 0.174976 0.009832 Al\n0.622591 0.000000 0.213417 Al\n0.629928 0.825024 0.009832 Al\n0.628813 0.000000 0.802650 Al\n0.816617 0.375313 0.996722 Al\n0.816617 0.624687 0.996722 Al\n0.831402 0.000000 0.368240 Al\n0.841410 0.000000 0.638075 Al\n0.002738 0.377673 0.189333 Si\n0.002054 0.184653 0.630791 Si\n0.002738 0.622327 0.189333 Si\n0.995759 0.817341 0.365106 Si\n0.006594 0.375088 0.809789 Si\n0.002054 0.815347 0.630791 Si\n0.183359 0.625366 0.000338 Si\n0.183359 0.374634 0.000338 Si\n0.174629 0.000000 0.626775 Si\n0.169034 0.000000 0.365445 Si\n0.364277 0.000000 0.193196 Si\n0.995759 0.182659 0.365106 Si\n0.006594 0.624912 0.809789 Si\n0.198332 0.810473 0.806997 Ag\n0.198332 0.189527 0.806997 Ag\n0.197160 0.799135 0.192058 Ag\n0.197160 0.200865 0.192058 Ag\n0.776284 0.000000 0.008821 Ag\n0.011603 0.295717 0.295633 O\n0.998061 0.214932 0.497490 O\n0.014951 0.500000 0.235212 O\n0.019339 0.298188 0.699374 O\n0.011603 0.704283 0.295633 O\n0.019339 0.701812 0.699374 O\n0.103090 0.109612 0.335159 O\n0.109612 0.351452 0.112146 O\n0.113237 0.348646 0.887445 O\n0.103090 0.890388 0.335159 O\n0.108392 0.110857 0.654258 O\n0.109612 0.648548 0.112146 O\n0.113237 0.651354 0.887445 O\n0.108392 0.889143 0.654258 O\n0.215733 0.500000 0.998523 O\n0.195640 0.000000 0.494703 O\n0.287517 0.302497 0.006778 O\n0.280621 0.000000 0.694504 O\n0.287517 0.697503 0.006778 O\n0.278168 0.000000 0.298010 O\n0.331357 0.107412 0.123317 O\n0.332504 0.114309 0.884037 O\n0.331357 0.892588 0.123317 O\n0.332504 0.885691 0.884037 O\n0.498134 0.219198 0.010835 O\n0.498284 0.000000 0.764534 O\n0.498134 0.780802 0.010835 O\n0.483258 0.000000 0.235652 O\n0.660445 0.109973 0.132795 O\n0.663991 0.109143 0.888018 O\n0.660445 0.890027 0.132795 O\n0.663991 0.890857 0.888018 O\n0.716167 0.000000 0.689957 O\n0.709576 0.290706 0.004969 O\n0.709576 0.709294 0.004969 O\n0.700482 0.000000 0.332352 O\n0.759370 0.500000 0.983629 O\n0.876892 0.000000 0.501402 O\n0.893829 0.122388 0.318121 O\n0.896213 0.361051 0.119837 O\n0.899802 0.350613 0.877328 O\n0.893829 0.877612 0.318121 O\n0.902784 0.123645 0.682608 O\n0.896213 0.638949 0.119837 O\n0.899802 0.649387 0.877328 O\n0.902784 0.876355 0.682608 O\n0.015558 0.500000 0.770662 O\n0.998061 0.785068 0.497490 O\n",
"nsites": 83,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-K-O-Si",
"density": 1.8964316036664841,
"density_atomic": 0.043012228667353276,
"volume": 1929.6837799757598,
"volume_molar": 14.000996801569753,
"formula_full": "K6 Al11 Si13 Ag5 O48",
"formula_reduced": "K6Al11Si13Ag5O48",
"formula_anonymous": "A5B6C11D13E48",
"energy": -606.06741217,
"energy_per_atom": -7.302017014096386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -573.09141217,
"band_gap": 1.7038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.893000Z",
"spacegroup": 6
},
{
"id": "mp-1042062",
"created_at": "2022-09-04T14:45:14.947535Z",
"structure_string": "Zn2 Cr2 P4 O14\n1.0\n5.512226 -0.061546 0.211628\n2.074261 6.112487 0.945310\n0.027000 0.105219 7.593290\nZn Cr P O\n2 2 4 14\ndirect\n0.328484 0.656559 0.644339 Zn\n0.671683 0.343276 0.355672 Zn\n0.718200 0.844796 0.822746 Cr\n0.281914 0.156162 0.176527 Cr\n0.187087 0.682478 0.096785 P\n0.812847 0.317552 0.903373 P\n0.217642 0.202460 0.613501 P\n0.782296 0.797317 0.386541 P\n0.092847 0.693159 0.906451 O\n0.907456 0.306943 0.093610 O\n0.304996 0.857942 0.115231 O\n0.694448 0.142309 0.885034 O\n0.361493 0.450820 0.170965 O\n0.638816 0.549144 0.828961 O\n0.612200 0.648928 0.432851 O\n0.387526 0.351014 0.567125 O\n0.033073 0.219739 0.464327 O\n0.966696 0.780012 0.535884 O\n0.071812 0.285030 0.788752 O\n0.928209 0.714556 0.211390 O\n0.621888 0.037745 0.324252 O\n0.378392 0.962056 0.675680 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P-Zn",
"density": 3.775601522171788,
"density_atomic": 0.08584540759640727,
"volume": 256.27462919659695,
"volume_molar": 7.015099501085057,
"formula_full": "Zn2 Cr2 P4 O14",
"formula_reduced": "ZnCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -166.93835696999997,
"energy_per_atom": -7.588107134999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.32235697,
"band_gap": 2.8958000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.091000Z",
"spacegroup": 2
},
{
"id": "mp-1245222",
"created_at": "2022-09-04T14:45:14.951336Z",
"structure_string": "Zn50 S50\n1.0\n13.738424 -0.462886 0.089898\n-0.444030 13.681891 -0.361338\n0.075668 -0.367714 12.890319\nZn S\n50 50\ndirect\n0.317209 0.703819 0.329638 Zn\n0.491093 0.458333 0.390412 Zn\n0.865159 0.987323 0.725052 Zn\n0.615262 0.197377 0.178458 Zn\n0.251393 0.006439 0.415470 Zn\n0.504977 0.956005 0.235787 Zn\n0.763437 0.989203 0.270047 Zn\n0.287402 0.100936 0.256989 Zn\n0.660375 0.449311 0.763465 Zn\n0.768911 0.739730 0.166561 Zn\n0.558274 0.187384 0.952336 Zn\n0.601248 0.777450 0.973198 Zn\n0.137818 0.337965 0.524369 Zn\n0.738322 0.236446 0.916179 Zn\n0.739091 0.903468 0.821812 Zn\n0.537798 0.584524 0.129770 Zn\n0.299554 0.705295 0.856213 Zn\n0.120097 0.107399 0.657421 Zn\n0.278814 0.193709 0.956961 Zn\n0.892897 0.535267 0.772255 Zn\n0.376378 0.947129 0.975810 Zn\n0.219231 0.937956 0.756644 Zn\n0.618401 0.528727 0.601220 Zn\n0.384131 0.780983 0.640954 Zn\n0.812995 0.658768 0.485941 Zn\n0.076547 0.705750 0.052048 Zn\n0.514829 0.455479 0.900624 Zn\n0.873496 0.159136 0.436362 Zn\n0.898438 0.284312 0.720147 Zn\n0.478887 0.359352 0.738084 Zn\n0.760582 0.625265 0.718897 Zn\n0.400426 0.145837 0.686911 Zn\n0.912020 0.127915 0.144636 Zn\n0.458101 0.260732 0.115672 Zn\n0.524268 0.665989 0.695157 Zn\n0.498353 0.848419 0.771790 Zn\n0.662648 0.106714 0.787670 Zn\n0.311151 0.468420 0.398341 Zn\n0.093035 0.559337 0.870299 Zn\n0.215707 0.876210 0.230831 Zn\n0.938534 0.526153 0.113602 Zn\n0.567720 0.725651 0.414758 Zn\n0.285151 0.462082 0.061246 Zn\n0.979988 0.736537 0.307574 Zn\n0.050231 0.598914 0.565067 Zn\n0.117279 0.470439 0.278119 Zn\n0.006550 0.089417 0.888352 Zn\n0.086697 0.294882 0.059631 Zn\n0.667025 0.239902 0.609790 Zn\n0.437809 0.546001 0.550896 Zn\n0.433370 0.794103 0.939960 S\n0.817957 0.242286 0.077707 S\n0.972921 0.717245 0.490557 S\n0.248276 0.019701 0.914345 S\n0.266626 0.540917 0.236515 S\n0.042247 0.984794 0.748881 S\n0.060932 0.825582 0.175677 S\n0.864518 0.623216 0.235973 S\n0.680995 0.072896 0.601856 S\n0.046435 0.242179 0.623442 S\n0.953258 0.609578 0.963833 S\n0.686137 0.931272 0.005110 S\n0.228659 0.772027 0.716563 S\n0.456410 0.440999 0.067861 S\n0.658167 0.742903 0.788415 S\n0.002355 0.391286 0.179255 S\n0.803348 0.903588 0.102061 S\n0.742077 0.313136 0.196112 S\n0.409033 0.701181 0.480105 S\n0.198427 0.354266 0.944915 S\n0.554561 0.800849 0.253121 S\n0.797885 0.395763 0.841865 S\n0.355881 0.960113 0.160951 S\n0.782368 0.834711 0.342081 S\n0.293049 0.221254 0.135960 S\n0.271596 0.047176 0.613691 S\n0.439319 0.706716 0.197402 S\n0.491286 0.302051 0.312247 S\n0.614419 0.570167 0.333393 S\n0.047931 0.505693 0.707930 S\n0.668520 0.649634 0.045790 S\n0.867685 0.153608 0.822544 S\n0.537736 0.003107 0.846393 S\n0.920325 0.062940 0.300237 S\n0.140947 0.490573 0.458436 S\n0.250338 0.298629 0.386595 S\n0.714405 0.795090 0.482803 S\n0.620313 0.069568 0.289920 S\n0.505511 0.255299 0.596044 S\n0.357001 0.472287 0.697471 S\n0.409975 0.578083 0.809539 S\n0.223059 0.828311 0.395583 S\n0.801799 0.346289 0.594588 S\n0.209763 0.623274 0.983390 S\n0.710361 0.517677 0.441270 S\n0.822505 0.042961 0.559309 S\n0.379201 0.220396 0.385595 S\n0.839670 0.315414 0.439240 S\n0.417378 0.226565 0.849423 S\n0.054714 0.125297 0.051167 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.346384208538149,
"density_atomic": 0.041349276212779125,
"volume": 2418.4220174836987,
"volume_molar": 14.564077806370014,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.10597963,
"energy_per_atom": -3.3010597962999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.95597963,
"band_gap": 0.4752,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.125000Z",
"spacegroup": 1
}
]
}