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=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=6",
"results": [
{
"id": "mp-1033624",
"created_at": "2022-09-04T14:45:39.320196Z",
"structure_string": "Rb1 Mg6 B1 O7\n1.0\n7.856532 0.000000 0.000000\n0.000000 4.812845 0.000000\n0.000000 0.000000 4.812845\nRb Mg B O\n1 6 1 7\ndirect\n0.054298 0.000000 0.000000 Rb\n0.997943 0.500000 0.500000 Mg\n0.501880 0.500000 0.500000 Mg\n0.262184 0.000000 0.500000 Mg\n0.745288 0.000000 0.500000 Mg\n0.262184 0.500000 -0.000000 Mg\n0.745288 0.500000 0.000000 Mg\n0.503930 0.000000 0.000000 B\n0.676917 0.000000 0.000000 O\n0.248966 0.500000 0.500000 O\n0.750597 0.500000 0.500000 O\n0.998958 0.000000 0.500000 O\n0.501304 0.000000 0.500000 O\n0.998958 0.500000 -0.000000 O\n0.501304 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Rb",
"density": 3.231067506075669,
"density_atomic": 0.08242455760264374,
"volume": 181.98459823482122,
"volume_molar": 7.3062457781476065,
"formula_full": "Rb1 Mg6 B1 O7",
"formula_reduced": "RbMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -83.87321109,
"energy_per_atom": -5.591547406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.06421109,
"band_gap": 1.1015999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.709000Z",
"spacegroup": 99
},
{
"id": "mp-1245082",
"created_at": "2022-09-04T14:45:36.517396Z",
"structure_string": "Zn50 S50\n1.0\n13.359083 0.089887 -0.229538\n0.092171 13.974025 -1.188842\n-0.203894 -1.128437 12.999354\nZn S\n50 50\ndirect\n0.424873 0.707680 0.850905 Zn\n0.199783 0.082155 0.740201 Zn\n0.508225 0.447251 0.884043 Zn\n0.279962 0.198165 0.535978 Zn\n0.070076 0.975469 0.117025 Zn\n0.805134 0.490191 0.530760 Zn\n0.081634 0.199725 0.835308 Zn\n0.576028 0.807938 0.834462 Zn\n0.925850 0.401803 0.889484 Zn\n0.249820 0.285222 0.825749 Zn\n0.656949 0.143784 0.078146 Zn\n0.900158 0.863338 0.090495 Zn\n0.345422 0.706646 0.545524 Zn\n0.196261 0.930998 0.457738 Zn\n0.936815 0.772947 0.582310 Zn\n0.721597 0.164023 0.841977 Zn\n0.481285 0.290650 0.502384 Zn\n0.861340 0.110454 0.270070 Zn\n0.532934 0.879206 0.056920 Zn\n0.084549 0.314146 0.711101 Zn\n0.370232 0.875807 0.647901 Zn\n0.502203 0.873933 0.362494 Zn\n0.919927 0.223479 0.698567 Zn\n0.730530 0.906945 0.681701 Zn\n0.390627 0.093165 0.325183 Zn\n0.412423 0.906088 0.908074 Zn\n0.135342 0.888364 0.961713 Zn\n0.534450 0.615317 0.716784 Zn\n0.545365 0.091896 0.557232 Zn\n0.806588 0.932247 0.957889 Zn\n0.600765 0.495128 0.146173 Zn\n0.010847 0.618785 0.822104 Zn\n0.496529 0.107875 0.789490 Zn\n0.919978 0.169183 0.059917 Zn\n0.299788 0.957588 0.235349 Zn\n0.023493 0.031951 0.823507 Zn\n0.815251 0.376199 0.287786 Zn\n0.741887 0.429178 0.702077 Zn\n0.234802 0.486755 0.601086 Zn\n0.730855 0.554905 0.954189 Zn\n0.131210 0.627886 0.516969 Zn\n0.760422 0.313190 0.531924 Zn\n0.224802 0.497861 0.976704 Zn\n0.744210 0.768763 0.470637 Zn\n0.094425 0.363797 0.122591 Zn\n0.565343 0.615446 0.364415 Zn\n0.118208 0.492633 0.261155 Zn\n0.414456 0.667735 0.144718 Zn\n0.131370 0.755375 0.316343 Zn\n0.254158 0.758145 0.722064 Zn\n0.527122 0.690984 0.571283 S\n0.017429 0.123093 0.191733 S\n0.432614 0.834021 0.183828 S\n0.973223 0.602420 0.134860 S\n0.238406 0.644010 0.094150 S\n0.347686 0.249124 0.391613 S\n0.782567 0.230382 0.174593 S\n0.485738 0.619805 0.979036 S\n0.461914 0.541981 0.232863 S\n0.963354 0.774899 0.768477 S\n0.642602 0.056762 0.697321 S\n0.816185 0.158332 0.553072 S\n0.617416 0.340885 0.414079 S\n0.280527 0.792248 0.910035 S\n0.153797 0.616952 0.698075 S\n0.835057 0.901621 0.548002 S\n0.138732 0.905752 0.276412 S\n0.940236 0.416421 0.418763 S\n0.547530 0.834678 0.639731 S\n0.771622 0.964998 0.232745 S\n0.794222 0.302449 0.804410 S\n0.740358 0.827033 0.820574 S\n0.863308 0.070990 0.903090 S\n0.854695 0.506232 0.108622 S\n0.645975 0.422545 0.988932 S\n0.172239 0.076430 0.563854 S\n0.546061 0.037071 0.388030 S\n0.006695 0.546033 0.390178 S\n0.562625 0.457034 0.717903 S\n0.634516 0.491294 0.457568 S\n0.576652 0.189600 0.941588 S\n0.843709 0.537638 0.823990 S\n0.631563 0.757604 0.339289 S\n0.290225 0.557568 0.467469 S\n0.088198 0.783087 0.490136 S\n0.006030 0.283209 0.984636 S\n0.760763 0.523090 0.239531 S\n0.175579 0.338150 0.578992 S\n0.899406 0.201242 0.434324 S\n0.958336 0.700857 0.035635 S\n0.223713 0.622136 0.249681 S\n0.357097 0.009600 0.787941 S\n0.352984 0.849551 0.459156 S\n0.680539 0.982357 0.102718 S\n0.814835 0.654455 0.559766 S\n0.439350 0.209804 0.644887 S\n0.084192 0.471043 0.865081 S\n0.082172 0.871145 0.778705 S\n0.352630 0.390480 0.930450 S\n0.621111 0.692113 0.990843 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.360750690787165,
"density_atomic": 0.04152679427576929,
"volume": 2408.0837864807104,
"volume_molar": 14.501819524060622,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.78809677,
"energy_per_atom": -3.2878809676999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.63809677,
"band_gap": 0.8844000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.471000Z",
"spacegroup": 1
},
{
"id": "mp-1179670",
"created_at": "2022-09-04T14:45:40.173446Z",
"structure_string": "Sb4 H48 C16 N4 F16\n1.0\n9.650106 0.000000 0.000000\n0.000000 5.399235 0.000000\n0.000000 0.569689 19.615194\nSb H C N F\n4 48 16 4 16\ndirect\n0.593777 0.556794 0.919822 Sb\n0.906223 0.556794 0.419822 Sb\n0.093777 0.443206 0.580178 Sb\n0.406223 0.443206 0.080178 Sb\n0.354644 0.171747 0.429078 H\n0.757896 0.699423 0.222082 H\n0.879347 0.920654 0.709865 H\n0.006486 0.766873 0.936387 H\n0.620653 0.920654 0.209865 H\n0.598224 0.036414 0.441386 H\n0.667010 0.720662 0.142259 H\n0.578364 0.004467 0.751629 H\n0.901776 0.036414 0.941386 H\n0.059208 0.714237 0.799028 H\n0.094473 0.126414 0.134520 H\n0.255352 0.853215 0.866466 H\n0.401776 0.963586 0.558614 H\n0.785692 0.228957 0.248540 H\n0.332990 0.279338 0.857741 H\n0.952753 0.736420 0.143949 H\n0.547247 0.736420 0.643949 H\n0.379347 0.079346 0.790135 H\n0.993514 0.233127 0.063613 H\n0.506486 0.233127 0.563613 H\n0.493514 0.766873 0.436387 H\n0.078364 0.995533 0.748371 H\n0.120653 0.079346 0.290135 H\n0.047247 0.263580 0.856051 H\n0.421636 0.995533 0.248371 H\n0.440792 0.714237 0.299028 H\n0.744648 0.146785 0.133534 H\n0.854644 0.828253 0.070922 H\n0.145356 0.171747 0.929078 H\n0.257896 0.300577 0.277918 H\n0.940792 0.285763 0.200972 H\n0.285692 0.771043 0.251460 H\n0.594473 0.873586 0.365480 H\n0.832990 0.720662 0.642259 H\n0.921636 0.004467 0.251629 H\n0.905527 0.873586 0.865480 H\n0.742104 0.699423 0.722082 H\n0.214308 0.771043 0.751460 H\n0.755352 0.146785 0.633534 H\n0.167010 0.279338 0.357741 H\n0.714308 0.228957 0.748540 H\n0.405527 0.126414 0.634520 H\n0.452753 0.263580 0.356051 H\n0.098224 0.963586 0.058614 H\n0.645356 0.828253 0.570922 H\n0.242104 0.300577 0.777918 H\n0.244648 0.853215 0.366466 H\n0.559208 0.285763 0.700972 H\n0.587399 0.897799 0.614590 C\n0.470340 0.067438 0.592062 C\n0.868279 0.143146 0.219286 C\n0.970340 0.932562 0.907938 C\n0.631721 0.143146 0.719286 C\n0.705573 0.824108 0.185357 C\n0.131721 0.856854 0.780714 C\n0.205573 0.175892 0.314643 C\n0.087399 0.102201 0.885410 C\n0.294427 0.175892 0.814643 C\n0.368279 0.856854 0.280714 C\n0.412601 0.102201 0.385410 C\n0.029660 0.067438 0.092062 C\n0.529660 0.932562 0.407938 C\n0.912601 0.897799 0.114590 C\n0.794427 0.824108 0.685357 C\n0.193766 0.984568 0.839740 N\n0.693766 0.015432 0.660260 N\n0.306234 0.984568 0.339740 N\n0.806234 0.015432 0.160260 N\n0.590498 0.318150 0.133676 F\n0.681631 0.564481 0.829269 F\n0.909502 0.318150 0.633676 F\n0.784182 0.511174 0.960814 F\n0.881243 0.910544 0.432864 F\n0.181631 0.435519 0.670731 F\n0.715818 0.511174 0.460814 F\n0.215818 0.488826 0.039186 F\n0.118757 0.089456 0.567136 F\n0.284182 0.488826 0.539186 F\n0.618757 0.910544 0.932864 F\n0.818369 0.564481 0.329269 F\n0.409502 0.681850 0.866324 F\n0.318369 0.435519 0.170731 F\n0.381243 0.089456 0.067136 F\n0.090498 0.681850 0.366324 F\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Sb",
"density": 1.7670905617021855,
"density_atomic": 0.0861044803653368,
"volume": 1022.0141812205429,
"volume_molar": 6.993992338666202,
"formula_full": "Sb4 H48 C16 N4 F16",
"formula_reduced": "SbH12C4NF4",
"formula_anonymous": "ABC4D4E12",
"energy": -461.48973127,
"energy_per_atom": -5.244201491704545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.65373127,
"band_gap": 3.8736,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.240000Z",
"spacegroup": 14
},
{
"id": "mp-754744",
"created_at": "2022-09-04T14:45:37.687222Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.727977 0.000014 -0.220074\n0.000018 7.684228 -0.000028\n1.935338 -0.000018 6.286814\nLi Mn B O\n4 4 4 12\ndirect\n0.093793 0.282224 0.758999 Li\n0.406219 0.782227 0.741001 Li\n0.593793 0.217783 0.259013 Li\n0.906226 0.717772 0.240984 Li\n0.276081 0.517562 0.401199 Mn\n0.776062 0.982435 0.901179 Mn\n0.223951 0.017576 0.098860 Mn\n0.723948 0.482436 0.598828 Mn\n0.064891 0.330099 0.176221 B\n0.435100 0.830079 0.323770 B\n0.564903 0.169900 0.676214 B\n0.935101 0.669918 0.823762 B\n0.956606 0.207323 0.073655 O\n0.543384 0.707305 0.426322 O\n0.456601 0.292668 0.573653 O\n0.043384 0.792693 0.926314 O\n0.060031 0.530194 0.714825 O\n0.560034 0.969802 0.214845 O\n0.439961 0.030198 0.785202 O\n0.939941 0.469802 0.285204 O\n0.304249 0.306884 0.179593 O\n0.195749 0.806894 0.320378 O\n0.804253 0.193122 0.679592 O\n0.695739 0.693102 0.820386 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.86309299305349,
"density_atomic": 0.08571811953564958,
"volume": 279.9874767436839,
"volume_molar": 7.025516649948711,
"formula_full": "Li4 Mn4 B4 O12",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy": -188.46861823,
"energy_per_atom": -7.852859092916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.55261823,
"band_gap": 2.4009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.309000Z",
"spacegroup": 14
},
{
"id": "mp-769634",
"created_at": "2022-09-04T14:45:38.689780Z",
"structure_string": "Na12 Cr4 P4 C4 O28\n1.0\n0.061813 6.672457 5.295545\n0.061695 -6.672518 5.295624\n9.160489 0.000080 0.132531\nNa Cr P C O\n12 4 4 4 28\ndirect\n0.516252 0.266227 0.086497 Na\n0.016358 0.766282 0.086526 Na\n0.483791 0.733766 0.913503 Na\n0.983681 0.233629 0.913479 Na\n0.124763 0.122475 0.262731 Na\n0.624726 0.622347 0.262714 Na\n0.372504 0.874748 0.262723 Na\n0.872439 0.374631 0.262651 Na\n0.627458 0.125171 0.737361 Na\n0.127575 0.625219 0.737335 Na\n0.875262 0.877551 0.737350 Na\n0.375202 0.377450 0.737279 Na\n0.259292 0.509244 0.355565 Cr\n0.740702 0.490726 0.644464 Cr\n0.759163 0.009099 0.355519 Cr\n0.240516 0.990685 0.644351 Cr\n0.469513 0.219525 0.417643 P\n0.969475 0.719434 0.417625 P\n0.530505 0.780579 0.582402 P\n0.030482 0.280535 0.582382 P\n0.733917 0.983893 0.053961 C\n0.233902 0.483897 0.053909 C\n0.266115 0.016158 0.946027 C\n0.766119 0.516130 0.946084 C\n0.248230 0.998208 0.086506 O\n0.748203 0.498180 0.086545 O\n0.751805 0.001822 0.913457 O\n0.251950 0.501931 0.913466 O\n0.833133 0.083055 0.137507 O\n0.333023 0.583031 0.137571 O\n0.166885 0.917012 0.862462 O\n0.666937 0.416963 0.862505 O\n0.621621 0.871611 0.112681 O\n0.121535 0.371527 0.112565 O\n0.378451 0.128479 0.887307 O\n0.878443 0.628460 0.887362 O\n0.321774 0.071728 0.435945 O\n0.821742 0.571654 0.436010 O\n0.678276 0.928351 0.563986 O\n0.178233 0.428321 0.564043 O\n0.470862 0.720875 0.431115 O\n0.970851 0.220855 0.431095 O\n0.529222 0.279236 0.568905 O\n0.029178 0.779179 0.568878 O\n0.416242 0.352577 0.323879 O\n0.916308 0.852548 0.323833 O\n0.602601 0.166290 0.323841 O\n0.102628 0.666304 0.323830 O\n0.397373 0.833845 0.676150 O\n0.897336 0.333646 0.676175 O\n0.583770 0.647476 0.676146 O\n0.083675 0.147434 0.676153 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Na-O-P",
"density": 2.8317546703626766,
"density_atomic": 0.0803389769081729,
"volume": 647.2574334551929,
"volume_molar": 7.495914177352893,
"formula_full": "Na12 Cr4 P4 C4 O28",
"formula_reduced": "Na3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -373.29119266,
"energy_per_atom": -7.178676781923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.05919266,
"band_gap": 2.4999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.342000Z",
"spacegroup": 11
},
{
"id": "mp-753945",
"created_at": "2022-09-04T14:45:37.343233Z",
"structure_string": "Cl4 O4 F12\n1.0\n4.972977 0.000000 0.000000\n-0.073792 7.977087 0.000000\n-0.018748 -1.736773 7.786166\nCl O F\n4 4 12\ndirect\n0.512487 0.719873 0.742269 Cl\n0.019509 0.838261 0.183314 Cl\n0.980491 0.161739 0.816686 Cl\n0.487513 0.280127 0.257731 Cl\n0.641844 0.571019 0.768271 O\n0.175699 0.840698 0.332270 O\n0.824301 0.159302 0.667730 O\n0.358156 0.428981 0.231729 O\n0.763560 0.876507 0.868491 F\n0.642580 0.770484 0.567050 F\n0.753001 0.292464 0.969976 F\n0.742112 0.961756 0.286093 F\n0.243344 0.622350 0.614342 F\n0.180331 0.334648 0.843484 F\n0.819669 0.665352 0.156516 F\n0.756656 0.377650 0.385658 F\n0.246999 0.707536 0.030024 F\n0.257888 0.038244 0.713907 F\n0.357420 0.229516 0.432950 F\n0.236440 0.123493 0.131509 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O",
"density": 2.3320863916685086,
"density_atomic": 0.06475086252136998,
"volume": 308.87619440434975,
"volume_molar": 9.300479600580593,
"formula_full": "Cl4 O4 F12",
"formula_reduced": "ClOF3",
"formula_anonymous": "ABC3",
"energy": -68.49735933,
"energy_per_atom": -3.4248679665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.20535932999999,
"band_gap": 3.6499,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.541000Z",
"spacegroup": 2
},
{
"id": "mp-540914",
"created_at": "2022-09-04T14:45:34.847654Z",
"structure_string": "K12 Mn4 O12\n1.0\n6.736774 0.004871 -0.000009\n-0.726598 6.792753 -0.000006\n-0.000016 -0.000012 11.676321\nK Mn O\n12 4 12\ndirect\n0.652716 0.858559 0.990260 K\n0.347268 0.641430 0.490258 K\n0.347268 0.141428 0.009743 K\n0.652715 0.358560 0.509739 K\n0.526764 0.507566 0.212183 K\n0.473218 0.992415 0.712177 K\n0.473217 0.492414 0.787825 K\n0.526764 0.007567 0.287817 K\n0.019836 0.580048 0.726055 K\n0.980142 0.919932 0.226062 K\n0.980140 0.419933 0.273939 K\n0.019837 0.080049 0.773944 K\n0.158491 0.158931 0.496304 Mn\n0.158489 0.658929 0.003696 Mn\n0.841554 0.341110 0.996296 Mn\n0.841552 0.841113 0.503702 Mn\n0.109328 0.400491 0.926117 O\n0.890686 0.099517 0.426115 O\n0.890688 0.599514 0.073884 O\n0.109324 0.900492 0.573882 O\n0.699396 0.216676 0.872004 O\n0.300605 0.283324 0.372001 O\n0.300603 0.783324 0.127999 O\n0.699396 0.716679 0.627997 O\n0.276861 0.805866 0.880187 O\n0.723141 0.694136 0.380189 O\n0.723142 0.194133 0.119811 O\n0.276861 0.305868 0.619814 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 2.737476569181056,
"density_atomic": 0.05239871255609671,
"volume": 534.3642741226499,
"volume_molar": 11.492917413863655,
"formula_full": "K12 Mn4 O12",
"formula_reduced": "K3MnO3",
"formula_anonymous": "AB3C3",
"energy": -157.54510086,
"energy_per_atom": -5.626610745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.62910086,
"band_gap": 1.3245000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.301000Z",
"spacegroup": 14
},
{
"id": "mp-1523148",
"created_at": "2022-09-04T14:45:36.441868Z",
"structure_string": "Ba2 La1 Sb1 O6\n1.0\n-0.000000 -4.367762 -4.367762\n4.367762 0.000000 -4.367762\n4.367762 -4.367762 -0.000000\nBa La Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.730835 0.269165 0.269165 O\n0.269165 0.730835 0.730835 O\n0.730835 0.269165 0.730835 O\n0.269165 0.730835 0.269165 O\n0.730835 0.730835 0.269165 O\n0.269165 0.269165 0.730835 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"La",
"Sb",
"O"
],
"chemical_system": "Ba-La-O-Sb",
"density": 6.2905542465080675,
"density_atomic": 0.06000578307017491,
"volume": 166.650604131027,
"volume_molar": 10.035933958160822,
"formula_full": "Ba2 La1 Sb1 O6",
"formula_reduced": "Ba2LaSbO6",
"formula_anonymous": "ABC2D6",
"energy": -72.82915586,
"energy_per_atom": -7.282915586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.70715586,
"band_gap": 3.8803,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.757000Z",
"spacegroup": 225
},
{
"id": "mp-555256",
"created_at": "2022-09-04T14:45:38.605879Z",
"structure_string": "Li8 C2 O8\n1.0\n4.884389 0.000000 0.000000\n0.000000 5.075590 0.000000\n0.000000 0.000000 5.890257\nLi C O\n8 2 8\ndirect\n0.590180 0.431276 0.299632 Li\n0.090180 0.568724 0.799632 Li\n0.590180 0.431276 0.700368 Li\n0.974668 0.082715 0.000000 Li\n0.966108 0.905397 0.500000 Li\n0.466108 0.094603 0.000000 Li\n0.474668 0.917285 0.500000 Li\n0.090180 0.568724 0.200368 Li\n0.658380 0.689516 0.000000 C\n0.158380 0.310484 0.500000 C\n0.762143 0.818385 0.802742 O\n0.375954 0.690752 0.000000 O\n0.262143 0.181615 0.302742 O\n0.262967 0.579332 0.500000 O\n0.762143 0.818385 0.197258 O\n0.762967 0.420668 0.000000 O\n0.262143 0.181615 0.697258 O\n0.875954 0.309248 0.500000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.3600951586309256,
"density_atomic": 0.12326548348127055,
"volume": 146.02627995804676,
"volume_molar": 4.885504514258469,
"formula_full": "Li8 C2 O8",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -109.84808452,
"energy_per_atom": -6.102671362222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.35208452,
"band_gap": 6.072799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.791000Z",
"spacegroup": 31
},
{
"id": "mp-7048",
"created_at": "2022-09-04T14:45:37.771438Z",
"structure_string": "Al4 O6\n1.0\n1.470475 5.962874 0.000000\n-1.470475 5.962874 0.000000\n0.000000 1.374654 5.501370\nAl O\n4 6\ndirect\n0.909879 0.909879 0.795611 Al\n0.090121 0.090121 0.204389 Al\n0.657850 0.657850 0.683223 Al\n0.342150 0.342150 0.316777 Al\n0.839794 0.839794 0.108953 O\n0.160206 0.160206 0.891047 O\n0.504979 0.504979 0.257442 O\n0.495021 0.495021 0.742558 O\n0.173605 0.173605 0.432588 O\n0.826395 0.826395 0.567412 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.5099443578482465,
"density_atomic": 0.10365395359148454,
"volume": 96.47485362122771,
"volume_molar": 5.80985148307429,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.84176721,
"energy_per_atom": -7.884176721,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.71976721,
"band_gap": 4.4553,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.383000Z",
"spacegroup": 12
},
{
"id": "mp-754547",
"created_at": "2022-09-04T14:45:35.619796Z",
"structure_string": "Li8 Ti4 Mn4 O16\n1.0\n0.000186 -0.000571 -5.796227\n-9.528707 -2.541285 -2.898059\n-3.073644 4.914138 0.000583\nLi Ti Mn O\n8 4 4 16\ndirect\n0.625041 0.249978 0.625014 Li\n0.125045 0.249991 0.125010 Li\n0.375041 0.749965 0.875010 Li\n0.875016 0.750000 0.375013 Li\n0.000000 0.999976 0.500006 Li\n0.500054 0.999974 0.000043 Li\n0.750001 0.499972 0.750034 Li\n0.250040 0.499960 0.249938 Li\n0.625044 0.250005 0.124978 Ti\n0.125056 0.249992 0.625029 Ti\n0.375073 0.750015 0.375018 Ti\n0.875045 0.749981 0.875049 Ti\n0.749934 0.500052 0.249975 Mn\n0.499859 0.000013 0.500185 Mn\n0.249596 0.500283 0.749691 Mn\n0.999906 0.000229 0.000005 Mn\n0.522028 0.455786 0.021992 O\n0.022033 0.455797 0.522020 O\n0.272152 0.955773 0.272135 O\n0.772158 0.955771 0.772141 O\n0.727876 0.044163 0.227962 O\n0.227888 0.044155 0.727947 O\n0.477955 0.544186 0.477851 O\n0.977908 0.544187 0.977880 O\n0.874360 0.251334 0.374333 O\n0.374327 0.251338 0.874290 O\n0.624345 0.751328 0.624325 O\n0.124349 0.751339 0.124335 O\n0.125716 0.748622 0.625673 O\n0.625715 0.748617 0.125699 O\n0.875732 0.248617 0.875686 O\n0.375707 0.248601 0.375732 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.789713058562715,
"density_atomic": 0.10104759255690668,
"volume": 316.6824581395015,
"volume_molar": 5.9597073098090165,
"formula_full": "Li8 Ti4 Mn4 O16",
"formula_reduced": "Li2TiMnO4",
"formula_anonymous": "ABC2D4",
"energy": -248.17368621000003,
"energy_per_atom": -7.755427694062501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.50968621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.025000Z",
"spacegroup": 119
},
{
"id": "mp-774753",
"created_at": "2022-09-04T14:45:54.736521Z",
"structure_string": "Li40 Ga8 O32\n1.0\n9.098802 0.000000 0.000000\n0.000000 9.110797 0.000000\n0.000000 0.000000 9.617968\nLi Ga O\n40 8 32\ndirect\n0.393228 0.167771 0.129005 Li\n0.893228 0.167771 0.370995 Li\n0.105711 0.117632 0.867599 Li\n0.605711 0.117632 0.632401 Li\n0.374510 0.151211 0.866825 Li\n0.874510 0.151211 0.633175 Li\n0.167919 0.117056 0.394004 Li\n0.667919 0.117056 0.105996 Li\n0.143911 0.096606 0.628704 Li\n0.643911 0.096606 0.871296 Li\n0.143911 0.403394 0.128704 Li\n0.643911 0.403394 0.371296 Li\n0.167919 0.382944 0.894004 Li\n0.667919 0.382944 0.605996 Li\n0.374510 0.348789 0.366825 Li\n0.874510 0.348789 0.133175 Li\n0.105711 0.382368 0.367599 Li\n0.605711 0.382368 0.132401 Li\n0.393228 0.332229 0.629005 Li\n0.893228 0.332229 0.870995 Li\n0.106772 0.667771 0.129005 Li\n0.606772 0.667771 0.370995 Li\n0.894289 0.617632 0.632401 Li\n0.394289 0.617632 0.867599 Li\n0.625490 0.651211 0.633175 Li\n0.125490 0.651211 0.866825 Li\n0.332081 0.617056 0.394004 Li\n0.832081 0.617056 0.105996 Li\n0.356089 0.596606 0.628704 Li\n0.856089 0.596606 0.871296 Li\n0.356089 0.903394 0.128704 Li\n0.856089 0.903394 0.371296 Li\n0.832081 0.882944 0.605996 Li\n0.332081 0.882944 0.894004 Li\n0.625490 0.848789 0.133175 Li\n0.125490 0.848789 0.366825 Li\n0.894289 0.882368 0.132401 Li\n0.394289 0.882368 0.367599 Li\n0.106772 0.832229 0.629005 Li\n0.606772 0.832229 0.870995 Li\n0.114246 0.121764 0.131027 Ga\n0.614246 0.121764 0.368973 Ga\n0.114246 0.378236 0.631027 Ga\n0.614246 0.378236 0.868973 Ga\n0.385754 0.621764 0.131027 Ga\n0.885754 0.621764 0.368973 Ga\n0.385754 0.878236 0.631027 Ga\n0.885754 0.878236 0.868973 Ga\n0.011243 0.008832 0.260159 O\n0.511243 0.008832 0.239841 O\n0.252423 0.037063 0.009380 O\n0.752423 0.037063 0.490620 O\n0.229424 0.249755 0.247048 O\n0.729424 0.249755 0.252952 O\n0.526283 0.241068 0.988358 O\n0.026283 0.241068 0.511642 O\n0.026283 0.258932 0.011642 O\n0.526283 0.258932 0.488358 O\n0.229424 0.250245 0.747048 O\n0.729424 0.250245 0.752952 O\n0.252423 0.462937 0.509380 O\n0.752423 0.462937 0.990620 O\n0.011243 0.491168 0.760159 O\n0.511243 0.491168 0.739841 O\n0.488757 0.508832 0.260159 O\n0.988757 0.508832 0.239841 O\n0.247577 0.537063 0.009380 O\n0.747577 0.537063 0.490620 O\n0.270576 0.749755 0.247048 O\n0.770576 0.749755 0.252952 O\n0.473717 0.741068 0.511642 O\n0.973717 0.741068 0.988358 O\n0.973717 0.758932 0.488358 O\n0.473717 0.758932 0.011642 O\n0.270576 0.750245 0.747048 O\n0.770576 0.750245 0.752952 O\n0.247577 0.962937 0.509380 O\n0.747577 0.962937 0.990620 O\n0.488757 0.991168 0.760159 O\n0.988757 0.991168 0.739841 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O",
"density": 2.8062300785370415,
"density_atomic": 0.10033814659847451,
"volume": 797.3039438344208,
"volume_molar": 6.0018457228425195,
"formula_full": "Li40 Ga8 O32",
"formula_reduced": "Li5GaO4",
"formula_anonymous": "AB4C5",
"energy": -435.28586004,
"energy_per_atom": -5.4410732505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.30186004,
"band_gap": 3.7251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.475000Z",
"spacegroup": 61
}
]
}