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=created_at&page=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=19",
"results": [
{
"id": "mp-860799",
"created_at": "2022-09-04T14:39:05.773095Z",
"structure_string": "Li8 Mn2 P12 O36\n1.0\n3.930726 6.241563 0.000000\n-3.930726 6.241563 0.000000\n0.000000 1.012806 13.995371\nLi Mn P O\n8 2 12 36\ndirect\n0.960318 0.700306 0.924336 Li\n0.700306 0.960318 0.424336 Li\n0.783216 0.558363 0.547251 Li\n0.558363 0.783216 0.047251 Li\n0.441637 0.216784 0.952749 Li\n0.216784 0.441637 0.452749 Li\n0.299694 0.039682 0.575664 Li\n0.039682 0.299694 0.075664 Li\n0.374509 0.625491 0.750000 Mn\n0.625491 0.374509 0.250000 Mn\n0.962662 0.853089 0.613034 P\n0.853089 0.962662 0.113034 P\n0.630640 0.908276 0.750821 P\n0.908276 0.630640 0.250821 P\n0.770633 0.398570 0.890375 P\n0.398570 0.770633 0.390375 P\n0.601430 0.229367 0.609625 P\n0.229367 0.601430 0.109625 P\n0.091724 0.369360 0.749179 P\n0.369360 0.091724 0.249179 P\n0.146911 0.037338 0.886966 P\n0.037338 0.146911 0.386966 P\n0.864658 0.816100 0.713866 O\n0.913003 0.753415 0.534934 O\n0.816100 0.864658 0.213866 O\n0.753415 0.913003 0.034934 O\n0.629908 0.901567 0.856865 O\n0.901567 0.629908 0.356865 O\n0.812938 0.504168 0.968559 O\n0.522875 0.813398 0.698189 O\n0.859330 0.447453 0.788520 O\n0.504168 0.812938 0.468559 O\n0.813398 0.522875 0.198189 O\n0.447453 0.859330 0.288520 O\n0.904261 0.157463 0.902055 O\n0.188506 0.823770 0.869541 O\n0.559530 0.428884 0.874057 O\n0.157463 0.904261 0.402055 O\n0.571116 0.440470 0.625943 O\n0.823770 0.188506 0.369541 O\n0.176230 0.811494 0.630459 O\n0.428884 0.559530 0.374057 O\n0.842537 0.095739 0.597945 O\n0.440470 0.571116 0.125943 O\n0.811494 0.176230 0.130459 O\n0.095739 0.842537 0.097945 O\n0.552547 0.140670 0.711480 O\n0.186602 0.477125 0.801811 O\n0.495832 0.187062 0.531441 O\n0.140670 0.552547 0.211480 O\n0.477125 0.186602 0.301811 O\n0.187062 0.495832 0.031441 O\n0.098433 0.370092 0.643135 O\n0.370092 0.098433 0.143135 O\n0.246585 0.086997 0.965066 O\n0.183900 0.135342 0.786134 O\n0.086997 0.246585 0.465066 O\n0.135342 0.183900 0.286134 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.69147351630889,
"density_atomic": 0.08445929509547519,
"volume": 686.7213364074985,
"volume_molar": 7.130228535760808,
"formula_full": "Li8 Mn2 P12 O36",
"formula_reduced": "Li4Mn(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy": -427.89904516,
"energy_per_atom": -7.377569744137931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.83104516,
"band_gap": 4.5844000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0011663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.766000Z",
"spacegroup": 15
},
{
"id": "mp-1175215",
"created_at": "2022-09-04T14:39:05.792217Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.958632 0.000000 0.000000\n-0.302531 5.982759 0.000000\n-1.450416 -1.562202 6.116340\nLi Mn Co O\n7 4 1 12\ndirect\n0.500799 0.000108 0.003852 Li\n0.164593 0.662104 0.670001 Li\n0.837610 0.823779 0.326200 Li\n0.498230 0.503702 0.002729 Li\n0.834815 0.338129 0.326528 Li\n0.163296 0.173844 0.671070 Li\n0.000973 0.500753 0.999663 Li\n0.001443 0.999480 0.001729 Mn\n0.671905 0.166276 0.669014 Mn\n0.674091 0.659821 0.667020 Mn\n0.324912 0.341235 0.332176 Mn\n0.327397 0.834402 0.331097 Co\n0.244983 0.241436 0.018863 O\n0.927323 0.905331 0.683689 O\n0.553873 0.085833 0.345770 O\n0.232297 0.778357 0.020489 O\n0.585147 0.573168 0.345698 O\n0.891368 0.410733 0.664337 O\n0.755678 0.757715 0.981959 O\n0.411498 0.425060 0.653420 O\n0.113165 0.590689 0.332755 O\n0.769585 0.220368 0.985384 O\n0.076319 0.097144 0.317782 O\n0.438699 0.910534 0.648775 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.954563940908926,
"density_atomic": 0.1100706545389437,
"volume": 218.04176690444453,
"volume_molar": 5.4711592160736435,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.73759025,
"energy_per_atom": -6.905732927083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.18359025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.347000Z",
"spacegroup": 1
},
{
"id": "mp-1080265",
"created_at": "2022-09-04T14:39:05.793581Z",
"structure_string": "Ce3 Se6\n1.0\n4.057141 -7.027174 0.000000\n4.057141 7.027174 0.000000\n0.000000 0.000000 8.436862\nCe Se\n3 6\ndirect\n0.455092 0.000000 0.833333 Ce\n0.544908 0.544908 0.500000 Ce\n0.000000 0.455092 0.166667 Ce\n0.107291 0.713131 0.926331 Se\n0.605840 0.892709 0.592997 Se\n0.286869 0.394160 0.259664 Se\n0.892709 0.605840 0.407003 Se\n0.713131 0.107291 0.073669 Se\n0.394160 0.286869 0.740336 Se\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 3.086223177979386,
"density_atomic": 0.018708146399417386,
"volume": 481.07384921256977,
"volume_molar": 32.18993817681233,
"formula_full": "Ce3 Se6",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -51.54297439,
"energy_per_atom": -5.726997154444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.71097439,
"band_gap": 0.9642,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.193000Z",
"spacegroup": 152
},
{
"id": "mp-753303",
"created_at": "2022-09-04T14:39:05.796768Z",
"structure_string": "Mg22 Mn4 O26\n1.0\n4.302114 -2.148576 -2.148576\n-2.151056 12.925161 -15.073737\n4.302114 2.148576 2.148576\nMg Mn O\n22 4 26\ndirect\n0.500000 0.307692 0.653846 Mg\n0.000000 0.307692 0.153846 Mg\n0.500000 0.156039 0.578019 Mg\n0.000000 0.156039 0.078019 Mg\n0.500000 0.459346 0.729673 Mg\n0.000000 0.459346 0.229673 Mg\n0.500000 0.770635 0.885318 Mg\n0.000000 0.770635 0.385318 Mg\n0.500000 0.844750 0.422375 Mg\n0.000000 0.844750 0.922375 Mg\n0.500000 0.921744 0.960871 Mg\n0.000000 0.921744 0.460871 Mg\n0.500000 0.693641 0.346821 Mg\n0.000000 0.693641 0.846821 Mg\n0.500000 0.231508 0.115754 Mg\n0.000000 0.231508 0.615754 Mg\n0.500000 0.383877 0.191938 Mg\n0.000000 0.383877 0.691938 Mg\n0.500000 0.079156 0.039578 Mg\n0.000000 0.079156 0.539578 Mg\n0.500000 0.536229 0.268114 Mg\n0.000000 0.536229 0.768114 Mg\n0.000000 0.615218 0.307609 Mn\n0.500000 0.000166 0.500083 Mn\n0.500000 0.615218 0.807609 Mn\n0.000000 0.000166 0.000083 Mn\n0.750000 0.307692 0.903846 O\n0.250000 0.307692 0.403846 O\n0.250000 0.082228 0.791114 O\n0.750000 0.082228 0.291114 O\n0.250000 0.533157 0.016578 O\n0.750000 0.533157 0.516578 O\n0.250000 0.383482 0.941740 O\n0.750000 0.383482 0.441740 O\n0.250000 0.231903 0.865952 O\n0.750000 0.231903 0.365952 O\n0.250000 0.697169 0.098584 O\n0.750000 0.697169 0.598584 O\n0.750000 0.918216 0.209109 O\n0.250000 0.918216 0.709109 O\n0.250000 0.846501 0.173251 O\n0.750000 0.846501 0.673251 O\n0.750000 0.768883 0.134442 O\n0.250000 0.768883 0.634442 O\n0.750000 0.460393 0.980197 O\n0.250000 0.460393 0.480197 O\n0.750000 0.154992 0.827495 O\n0.250000 0.154992 0.327495 O\n0.750000 0.615025 0.057513 O\n0.250000 0.615025 0.557513 O\n0.750000 0.000360 0.750179 O\n0.250000 0.000360 0.250179 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.7548891949144627,
"density_atomic": 0.10046152695368656,
"volume": 517.6110853259512,
"volume_molar": 5.994474643787016,
"formula_full": "Mg22 Mn4 O26",
"formula_reduced": "Mg11Mn2O13",
"formula_anonymous": "A2B11C13",
"energy": -350.12207695,
"energy_per_atom": -6.733116864423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.58807695,
"band_gap": 1.9335000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.467000Z",
"spacegroup": 71
},
{
"id": "mp-505780",
"created_at": "2022-09-04T14:39:05.796975Z",
"structure_string": "Ge14 Ir6\n1.0\n-4.398879 4.398879 4.398879\n4.398879 -4.398879 4.398879\n4.398879 4.398879 -4.398879\nGe Ir\n14 6\ndirect\n0.750000 0.250000 0.500000 Ge\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.250000 0.500000 0.750000 Ge\n0.750000 0.500000 0.250000 Ge\n0.250000 0.750000 0.500000 Ge\n0.334635 0.334635 0.334635 Ge\n0.000000 0.000000 0.334635 Ge\n0.334635 0.000000 0.000000 Ge\n0.000000 0.334635 0.000000 Ge\n0.665365 0.000000 0.000000 Ge\n0.000000 0.665365 0.000000 Ge\n0.000000 0.000000 0.665365 Ge\n0.665365 0.665365 0.665365 Ge\n0.339748 0.339748 0.000000 Ir\n0.000000 0.339748 0.339748 Ir\n0.000000 0.660252 0.660252 Ir\n0.660252 0.000000 0.660252 Ir\n0.339748 0.000000 0.339748 Ir\n0.660252 0.660252 0.000000 Ir\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir",
"density": 10.584618864553867,
"density_atomic": 0.058741354468098916,
"volume": 340.47563562501,
"volume_molar": 10.251961015421402,
"formula_full": "Ge14 Ir6",
"formula_reduced": "Ge7Ir3",
"formula_anonymous": "A3B7",
"energy": -123.17905372,
"energy_per_atom": -6.158952686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.17905372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.287000Z",
"spacegroup": 229
},
{
"id": "mp-1198345",
"created_at": "2022-09-04T14:39:05.799149Z",
"structure_string": "Fe20 Si12 O48\n1.0\n4.893211 0.000000 0.000000\n0.000000 10.401521 0.000000\n0.000000 0.000000 17.852616\nFe Si O\n20 12 48\ndirect\n0.994672 0.729699 0.080476 Fe\n0.505328 0.229699 0.419524 Fe\n0.005328 0.270301 0.580476 Fe\n0.494672 0.770301 0.919524 Fe\n0.005328 0.270301 0.919524 Fe\n0.494672 0.770301 0.580476 Fe\n0.994672 0.729699 0.419524 Fe\n0.505328 0.229699 0.080476 Fe\n0.482566 0.783113 0.250000 Fe\n0.017434 0.283113 0.250000 Fe\n0.517434 0.216887 0.750000 Fe\n0.982566 0.716887 0.750000 Fe\n0.502929 0.507702 0.159132 Fe\n0.997071 0.007702 0.340868 Fe\n0.497071 0.492298 0.659132 Fe\n0.002929 0.992298 0.840868 Fe\n0.497071 0.492298 0.840868 Fe\n0.002929 0.992298 0.659132 Fe\n0.502929 0.507702 0.340868 Fe\n0.997071 0.007702 0.159132 Fe\n0.931782 0.600051 0.250000 Si\n0.568218 0.100051 0.250000 Si\n0.068218 0.399949 0.750000 Si\n0.431782 0.899949 0.750000 Si\n0.064493 0.406188 0.080122 Si\n0.435507 0.906188 0.419878 Si\n0.935507 0.593812 0.580122 Si\n0.564493 0.093812 0.919878 Si\n0.935507 0.593812 0.919878 Si\n0.564493 0.093812 0.580122 Si\n0.064493 0.406188 0.419878 Si\n0.435507 0.906188 0.080122 Si\n0.266573 0.596072 0.250000 O\n0.233427 0.096072 0.250000 O\n0.733427 0.403928 0.750000 O\n0.766573 0.903928 0.750000 O\n0.766283 0.894193 0.086562 O\n0.733717 0.394193 0.413438 O\n0.233717 0.105807 0.586562 O\n0.266283 0.605807 0.913438 O\n0.233717 0.105807 0.913438 O\n0.266283 0.605807 0.586562 O\n0.766283 0.894193 0.413438 O\n0.733717 0.394193 0.086562 O\n0.327149 0.055571 0.084968 O\n0.172851 0.555571 0.415032 O\n0.672851 0.944429 0.584968 O\n0.827149 0.444429 0.915032 O\n0.672851 0.944429 0.915032 O\n0.827149 0.444429 0.584968 O\n0.327149 0.055571 0.415032 O\n0.172851 0.555571 0.084968 O\n0.296409 0.822554 0.011366 O\n0.203591 0.322554 0.488634 O\n0.703591 0.177446 0.511366 O\n0.796409 0.677446 0.988634 O\n0.703591 0.177446 0.988634 O\n0.796409 0.677446 0.511366 O\n0.296409 0.822554 0.488634 O\n0.203591 0.322554 0.011366 O\n0.270493 0.833828 0.151045 O\n0.229507 0.333828 0.348955 O\n0.729507 0.166172 0.651045 O\n0.770493 0.666172 0.848955 O\n0.729507 0.166172 0.848955 O\n0.770493 0.666172 0.651045 O\n0.270493 0.833828 0.348955 O\n0.229507 0.333828 0.151045 O\n0.790529 0.672674 0.176484 O\n0.709471 0.172674 0.323516 O\n0.209471 0.327326 0.676484 O\n0.290529 0.827326 0.823516 O\n0.209471 0.327326 0.823516 O\n0.290529 0.827326 0.676484 O\n0.790529 0.672674 0.323516 O\n0.709471 0.172674 0.176484 O\n0.210880 0.543416 0.750000 O\n0.289120 0.043416 0.750000 O\n0.789120 0.456584 0.250000 O\n0.710880 0.956584 0.250000 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.060508293828946,
"density_atomic": 0.0880435062829577,
"volume": 908.6416861101923,
"volume_molar": 6.839960167699144,
"formula_full": "Fe20 Si12 O48",
"formula_reduced": "Fe5(SiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -658.7762848299999,
"energy_per_atom": -8.234703560375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.68028483,
"band_gap": 1.9406000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.919000Z",
"spacegroup": 62
},
{
"id": "mp-1196484",
"created_at": "2022-09-04T14:39:05.799479Z",
"structure_string": "Pr4 Er11 S22\n1.0\n1.974079 19.588098 0.000000\n-1.974079 19.588098 0.000000\n0.000000 0.281057 11.359456\nPr Er S\n4 11 22\ndirect\n0.104152 0.104152 0.987422 Pr\n0.895848 0.895848 0.012578 Pr\n0.367168 0.367168 0.652180 Pr\n0.632832 0.632832 0.347820 Pr\n0.798000 0.798000 0.942213 Er\n0.202000 0.202000 0.057787 Er\n0.461808 0.461808 0.728522 Er\n0.538192 0.538192 0.271478 Er\n0.657674 0.657674 0.698061 Er\n0.342326 0.342326 0.301939 Er\n0.264108 0.264108 0.647981 Er\n0.735892 0.735892 0.352019 Er\n0.069340 0.069340 0.640102 Er\n0.930660 0.930660 0.359898 Er\n0.000000 0.000000 0.000000 Er\n0.087254 0.087254 0.247533 S\n0.912746 0.912746 0.752467 S\n0.188827 0.188827 0.307757 S\n0.811173 0.811173 0.692243 S\n0.279998 0.279998 0.409944 S\n0.720002 0.720002 0.590056 S\n0.445784 0.445784 0.504547 S\n0.554216 0.554216 0.495453 S\n0.134367 0.134367 0.546643 S\n0.865633 0.865633 0.453357 S\n0.592901 0.592901 0.787553 S\n0.407099 0.407099 0.212447 S\n0.453232 0.453232 0.968522 S\n0.546768 0.546768 0.031478 S\n0.350584 0.350584 0.908164 S\n0.649416 0.649416 0.091836 S\n0.168373 0.168373 0.848389 S\n0.831627 0.831627 0.151611 S\n0.007774 0.007774 0.761271 S\n0.992226 0.992226 0.238729 S\n0.255250 0.255250 0.880764 S\n0.744750 0.744750 0.119236 S\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Pr",
"Er",
"S"
],
"chemical_system": "Er-Pr-S",
"density": 5.876420503201885,
"density_atomic": 0.042116997019021385,
"volume": 878.5051788780102,
"volume_molar": 14.298599582682046,
"formula_full": "Pr4 Er11 S22",
"formula_reduced": "Pr4(ErS2)11",
"formula_anonymous": "A4B11C22",
"energy": -247.49112826000004,
"energy_per_atom": -6.688949412432433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.42512826,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0323064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.620000Z",
"spacegroup": 12
},
{
"id": "mp-1218493",
"created_at": "2022-09-04T14:39:05.807965Z",
"structure_string": "Sr12 Ti6 Fe2 O28\n1.0\n3.937413 -0.000017 -0.000001\n-0.000017 3.937412 0.000000\n-0.000013 -0.000004 40.874563\nSr Ti Fe O\n12 6 2 28\ndirect\n0.500000 0.500000 0.092559 Sr\n0.500000 0.499999 0.592668 Sr\n0.000001 0.000005 0.341788 Sr\n0.000001 0.000001 0.841872 Sr\n0.000000 0.999999 0.158949 Sr\n0.000001 0.999999 0.659036 Sr\n0.500001 0.499999 0.407792 Sr\n0.499999 0.500002 0.907909 Sr\n0.500000 0.500004 0.000156 Sr\n0.500001 0.500003 0.500164 Sr\n0.000000 0.000001 0.248682 Sr\n0.999999 0.000001 0.748537 Sr\n0.000002 0.000001 0.451083 Ti\n0.000001 0.000001 0.951189 Ti\n0.000000 0.000001 0.049184 Ti\n0.000000 0.000001 0.549204 Ti\n0.500000 0.500001 0.298610 Ti\n0.499999 0.500001 0.798628 Ti\n0.499999 0.499983 0.701294 Fe\n0.500002 0.500000 0.201267 Fe\n0.500001 0.500000 0.153321 O\n0.500001 0.500001 0.653349 O\n0.999999 0.000000 0.402799 O\n0.999997 0.999996 0.902894 O\n0.000001 0.999999 0.097167 O\n0.000001 0.999999 0.597177 O\n0.500001 0.499998 0.346584 O\n0.500000 0.499999 0.846641 O\n0.999999 0.000000 0.500033 O\n0.999998 0.999998 0.000009 O\n0.499999 0.500000 0.249482 O\n0.500000 0.499998 0.749493 O\n0.000000 0.500001 0.201976 O\n0.000001 0.500000 0.701954 O\n0.500000 0.000000 0.201977 O\n0.499999 0.000000 0.701954 O\n0.499999 0.000002 0.451732 O\n0.499999 0.000001 0.951785 O\n0.999999 0.500002 0.451732 O\n0.000000 0.499999 0.951785 O\n0.499999 0.000001 0.048323 O\n0.500000 0.000001 0.548352 O\n0.000000 0.500001 0.048323 O\n0.999999 0.500000 0.548352 O\n0.000000 0.500002 0.298056 O\n0.000001 0.500001 0.798060 O\n0.500001 0.000001 0.298057 O\n0.500000 0.000000 0.798060 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Ti",
"density": 4.974420205053892,
"density_atomic": 0.07574714762119586,
"volume": 633.6872279342233,
"volume_molar": 7.950320175904368,
"formula_full": "Sr12 Ti6 Fe2 O28",
"formula_reduced": "Sr6Ti3FeO14",
"formula_anonymous": "AB3C6D14",
"energy": -377.56092391,
"energy_per_atom": -7.865852581458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.81292391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0048525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.435000Z",
"spacegroup": 99
},
{
"id": "mp-1215997",
"created_at": "2022-09-04T14:39:05.807986Z",
"structure_string": "Y1 In1\n1.0\n2.494358 2.494358 0.000000\n-2.494358 2.494358 0.000000\n0.000000 0.000000 4.278977\nY In\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Y",
"In"
],
"chemical_system": "In-Y",
"density": 6.353359849133586,
"density_atomic": 0.03756146108925091,
"volume": 53.24606503585524,
"volume_molar": 16.032764928101734,
"formula_full": "Y1 In1",
"formula_reduced": "YIn",
"formula_anonymous": "AB",
"energy": -10.20333496,
"energy_per_atom": -5.10166748,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.20333496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.379000Z",
"spacegroup": 123
},
{
"id": "mp-1036442",
"created_at": "2022-09-04T14:39:05.811858Z",
"structure_string": "Ca1 Mg14 Fe1 O16\n1.0\n8.606460 0.000000 0.000000\n0.000000 8.606460 0.000000\n0.000000 0.000000 4.320660\nCa Mg Fe O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.255668 0.000000 0.500000 Mg\n0.744332 0.000000 0.500000 Mg\n0.250056 0.500000 0.500000 Mg\n0.749944 0.500000 0.500000 Mg\n0.000000 0.255668 0.500000 Mg\n0.500000 0.250056 0.500000 Mg\n0.000000 0.744332 0.500000 Mg\n0.500000 0.749944 0.500000 Mg\n0.252348 0.252348 0.000000 Mg\n0.747652 0.252348 0.000000 Mg\n0.252348 0.747652 0.000000 Mg\n0.747652 0.747652 0.000000 Mg\n0.500000 0.500000 0.000000 Fe\n0.000000 0.262838 0.000000 O\n0.500000 0.248018 0.000000 O\n0.000000 0.737162 0.000000 O\n0.500000 0.751982 0.000000 O\n0.249892 0.249892 0.500000 O\n0.750108 0.249892 0.500000 O\n0.249892 0.750108 0.500000 O\n0.750108 0.750108 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.262838 0.000000 0.000000 O\n0.737162 0.000000 0.000000 O\n0.248018 0.500000 0.000000 O\n0.751982 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mg-O",
"density": 3.5914603462480805,
"density_atomic": 0.09998866657149445,
"volume": 320.0362710819749,
"volume_molar": 6.0228233523786585,
"formula_full": "Ca1 Mg14 Fe1 O16",
"formula_reduced": "CaMg14FeO16",
"formula_anonymous": "ABC14D16",
"energy": -205.05169711,
"energy_per_atom": -6.4078655346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.80369711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.678000Z",
"spacegroup": 123
},
{
"id": "mp-706912",
"created_at": "2022-09-04T14:39:05.813561Z",
"structure_string": "K4 H2 S4 N2 O12\n1.0\n3.866152 6.371573 0.000000\n-3.866152 6.371573 0.000000\n0.000000 0.003394 7.278158\nK H S N O\n4 2 4 2 12\ndirect\n0.291000 0.017811 0.141649 K\n0.982189 0.709000 0.358351 K\n0.709000 0.982189 0.858351 K\n0.017811 0.291000 0.641649 K\n0.452814 0.547186 0.250000 H\n0.547186 0.452814 0.750000 H\n0.777678 0.421819 0.137730 S\n0.578181 0.222322 0.362270 S\n0.222322 0.578181 0.862270 S\n0.421819 0.777678 0.637730 S\n0.584433 0.415567 0.250000 N\n0.415567 0.584433 0.750000 N\n0.826666 0.287680 0.976905 O\n0.712320 0.173334 0.523095 O\n0.173334 0.712320 0.023095 O\n0.287680 0.826666 0.476905 O\n0.696825 0.636157 0.092289 O\n0.363843 0.303175 0.407711 O\n0.303175 0.363843 0.907711 O\n0.636157 0.696825 0.592289 O\n0.947623 0.347698 0.267926 O\n0.652302 0.052377 0.232074 O\n0.052377 0.652302 0.732074 O\n0.347698 0.947623 0.767926 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"K",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-S",
"density": 2.3463983836296385,
"density_atomic": 0.06693205802408506,
"volume": 358.57256908735366,
"volume_molar": 8.997393682161952,
"formula_full": "K4 H2 S4 N2 O12",
"formula_reduced": "K2HS2NO6",
"formula_anonymous": "ABC2D2E6",
"energy": -146.36721323,
"energy_per_atom": -6.098633884583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.40121323,
"band_gap": 5.0771,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.727000Z",
"spacegroup": 15
},
{
"id": "mp-1219684",
"created_at": "2022-09-04T14:39:05.814005Z",
"structure_string": "Pr2 Co2 Ni2\n1.0\n-3.660127 -0.023629 -3.630497\n3.660127 -3.630497 -0.023629\n-3.660127 -3.630497 -0.023629\nPr Co Ni\n2 2 2\ndirect\n0.500000 0.749508 0.750492 Pr\n0.000000 0.000492 0.999508 Pr\n0.750000 0.375000 0.875000 Co\n0.250000 0.375000 0.375000 Co\n0.250000 0.875000 0.375000 Ni\n0.750000 0.375000 0.375000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Pr",
"density": 8.89932879352675,
"density_atomic": 0.062188679123718796,
"volume": 96.48058271286867,
"volume_molar": 9.683660828395295,
"formula_full": "Pr2 Co2 Ni2",
"formula_reduced": "PrCoNi",
"formula_anonymous": "ABC",
"energy": -36.05162155,
"energy_per_atom": -6.008603591666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.05162155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4886437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.362000Z",
"spacegroup": 74
}
]
}