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=-energy_above_hull&page=12157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12155",
"results": [
{
"id": "mp-1210017",
"created_at": "2022-09-04T14:45:20.228574Z",
"structure_string": "Nd12 Si12 Pd12\n1.0\n4.452832 0.000000 0.000000\n0.000000 7.574233 0.000000\n0.000000 0.000000 21.858321\nNd Si Pd\n12 12 12\ndirect\n0.250000 0.704667 0.332826 Nd\n0.750000 0.295333 0.667174 Nd\n0.750000 0.204667 0.167174 Nd\n0.250000 0.795333 0.832826 Nd\n0.250000 0.795000 0.166358 Nd\n0.750000 0.205000 0.833642 Nd\n0.750000 0.295000 0.333642 Nd\n0.250000 0.705000 0.666358 Nd\n0.250000 0.710600 0.001878 Nd\n0.750000 0.289400 0.998122 Nd\n0.750000 0.210600 0.498122 Nd\n0.250000 0.789400 0.501878 Nd\n0.250000 0.089719 0.070378 Si\n0.750000 0.910281 0.929622 Si\n0.750000 0.589719 0.429622 Si\n0.250000 0.410281 0.570378 Si\n0.250000 0.084238 0.272635 Si\n0.750000 0.915762 0.727365 Si\n0.750000 0.584238 0.227365 Si\n0.250000 0.415762 0.772635 Si\n0.250000 0.085126 0.393606 Si\n0.750000 0.914874 0.606394 Si\n0.750000 0.585126 0.106394 Si\n0.250000 0.414874 0.893606 Si\n0.250000 0.417175 0.236770 Pd\n0.750000 0.582825 0.763230 Pd\n0.750000 0.917175 0.263230 Pd\n0.250000 0.082825 0.736770 Pd\n0.250000 0.416826 0.436183 Pd\n0.750000 0.583174 0.563817 Pd\n0.750000 0.916826 0.063817 Pd\n0.250000 0.083174 0.936183 Pd\n0.250000 0.419114 0.094409 Pd\n0.750000 0.580886 0.905591 Pd\n0.750000 0.919114 0.405591 Pd\n0.250000 0.080886 0.594409 Pd\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Pd"
],
"chemical_system": "Nd-Pd-Si",
"density": 7.53441528528746,
"density_atomic": 0.04883269920768082,
"volume": 737.2109382464284,
"volume_molar": 12.332188999810166,
"formula_full": "Nd12 Si12 Pd12",
"formula_reduced": "NdSiPd",
"formula_anonymous": "ABC",
"energy": -216.97890158,
"energy_per_atom": -6.027191710555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.83090158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.488000Z",
"spacegroup": 62
},
{
"id": "mp-1087480",
"created_at": "2022-09-04T14:45:21.200651Z",
"structure_string": "Lu3 Al3 Au3\n1.0\n3.576689 -6.195007 0.000000\n3.576689 6.195007 0.000000\n0.000000 0.000000 4.114926\nLu Al Au\n3 3 3\ndirect\n0.413656 0.413656 0.500000 Lu\n0.586344 0.000000 0.500000 Lu\n0.000000 0.586344 0.500000 Lu\n0.757511 0.757511 0.000000 Al\n0.242489 0.000000 0.000000 Al\n0.000000 0.242489 0.000000 Al\n0.666667 0.333333 0.000000 Au\n0.333333 0.666667 0.000000 Au\n0.000000 0.000000 0.500000 Au\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Lu",
"Al",
"Au"
],
"chemical_system": "Al-Au-Lu",
"density": 10.897724651646321,
"density_atomic": 0.04935458491415803,
"volume": 182.3538788879213,
"volume_molar": 12.201785853278382,
"formula_full": "Lu3 Al3 Au3",
"formula_reduced": "LuAlAu",
"formula_anonymous": "ABC",
"energy": -41.80749231,
"energy_per_atom": -4.645276923333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.80749231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0525907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.081000Z",
"spacegroup": 189
},
{
"id": "mp-1245052",
"created_at": "2022-09-04T14:45:21.207290Z",
"structure_string": "Al40 O60\n1.0\n10.388244 -0.090680 0.845423\n-0.109426 10.841897 -0.197429\n0.810601 -0.202105 10.339281\nAl O\n40 60\ndirect\n0.250341 0.546326 0.502314 Al\n0.707991 0.110519 0.829517 Al\n0.970595 0.664415 0.308298 Al\n0.375679 0.645380 0.849686 Al\n0.397462 0.057045 0.550498 Al\n0.858823 0.341233 0.720557 Al\n0.140298 0.257001 0.581698 Al\n0.426708 0.168142 0.880952 Al\n0.133187 0.244875 0.280233 Al\n0.946847 0.577852 0.572646 Al\n0.732120 0.601962 0.820853 Al\n0.894471 0.095199 0.031469 Al\n0.667443 0.986357 0.505945 Al\n0.683759 0.898509 0.955623 Al\n0.073341 0.693125 0.756408 Al\n0.819522 0.321332 0.132134 Al\n0.047502 0.268649 0.891847 Al\n0.091744 0.956733 0.288207 Al\n0.545758 0.937282 0.269086 Al\n0.469079 0.929116 0.758418 Al\n0.422472 0.240686 0.406702 Al\n0.203400 0.739853 0.043145 Al\n0.471082 0.646450 0.346083 Al\n0.848027 0.117040 0.298404 Al\n0.309063 0.825363 0.460198 Al\n0.892853 0.086524 0.553403 Al\n0.123203 0.947727 0.605348 Al\n0.599965 0.401134 0.961241 Al\n0.603053 0.420174 0.423585 Al\n0.521715 0.672820 0.613202 Al\n0.368656 0.398241 0.232130 Al\n0.760037 0.780570 0.581692 Al\n0.547734 0.688137 0.044391 Al\n0.922222 0.384179 0.399506 Al\n0.206121 0.051672 0.030648 Al\n0.745366 0.543344 0.191987 Al\n0.286443 0.341184 0.999718 Al\n0.077143 0.479229 0.108166 Al\n0.842240 0.852515 0.237986 Al\n0.390009 0.385032 0.668207 Al\n0.314878 0.185043 0.027488 O\n0.303666 0.928449 0.600204 O\n0.885283 0.697667 0.488095 O\n0.679954 0.660968 0.679301 O\n0.909282 0.471038 0.124551 O\n0.868605 0.425662 0.573846 O\n0.059011 0.289001 0.448286 O\n0.885980 0.256534 0.969942 O\n0.993415 0.823394 0.288124 O\n0.580520 0.625528 0.194191 O\n0.587650 0.222088 0.898720 O\n0.055699 0.094302 0.607486 O\n0.809931 0.182092 0.700323 O\n0.422853 0.541958 0.712170 O\n0.801751 0.941762 0.592826 O\n0.427901 0.402976 0.058014 O\n0.444136 0.770047 0.756622 O\n0.574525 0.888093 0.103750 O\n0.744249 0.429444 0.827697 O\n0.189671 0.382056 0.173201 O\n0.298112 0.262811 0.314865 O\n0.060648 0.845794 0.719728 O\n0.169500 0.898068 0.425681 O\n0.764204 0.166103 0.170683 O\n0.800277 0.020282 0.924770 O\n0.603932 0.819521 0.538882 O\n0.564117 0.577757 0.458240 O\n0.014516 0.525536 0.377009 O\n0.191854 0.675640 0.873820 O\n0.564404 0.562742 0.918244 O\n0.699797 0.930404 0.327080 O\n0.332341 0.539469 0.332028 O\n0.821639 0.686538 0.230769 O\n0.910751 0.621966 0.756731 O\n0.105588 0.636375 0.147051 O\n0.762900 0.430113 0.337766 O\n0.964209 0.046530 0.385733 O\n0.353576 0.683897 0.518630 O\n0.074494 0.117705 0.955904 O\n0.708019 0.738343 0.943546 O\n0.375065 0.698128 0.019198 O\n0.949156 0.269156 0.258579 O\n0.302655 0.184912 0.555770 O\n0.474598 0.068279 0.379949 O\n0.530230 0.040401 0.629778 O\n0.188057 0.895776 0.086139 O\n0.437136 0.813730 0.327869 O\n0.752509 0.134028 0.461576 O\n0.137727 0.394975 0.952668 O\n0.152315 0.093530 0.206683 O\n0.112068 0.612127 0.595574 O\n0.351295 0.022451 0.855016 O\n0.512115 0.356184 0.305580 O\n0.607723 0.967695 0.834403 O\n0.363669 0.304205 0.816833 O\n0.031957 0.312112 0.731635 O\n0.688369 0.415150 0.095098 O\n0.513915 0.323490 0.542919 O\n0.255776 0.404879 0.580319 O\n0.905236 0.981584 0.148994 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.9277778441399933,
"density_atomic": 0.08646169791953845,
"volume": 1156.5814968503203,
"volume_molar": 6.965096574444125,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -770.17768356,
"energy_per_atom": -7.7017768356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.95768356,
"band_gap": 3.7275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.067000Z",
"spacegroup": 1
},
{
"id": "mp-637224",
"created_at": "2022-09-04T14:45:21.294424Z",
"structure_string": "Pu16 O24\n1.0\n8.893238 0.005399 -3.134572\n-4.443452 7.709852 -3.138764\n0.009524 0.011402 9.430795\nPu O\n16 24\ndirect\n0.225249 0.750249 0.974663 Pu\n0.974724 0.225302 0.750137 Pu\n0.774729 0.249751 0.025303 Pu\n0.249865 0.025320 0.774805 Pu\n0.723982 0.749716 0.474202 Pu\n0.750160 0.974727 0.225225 Pu\n0.250256 0.525821 0.275947 Pu\n0.749736 0.474156 0.724059 Pu\n0.999978 0.499994 0.499977 Pu\n0.276004 0.250298 0.525798 Pu\n0.525782 0.276000 0.250232 Pu\n0.474218 0.724006 0.749780 Pu\n0.025317 0.774737 0.249848 Pu\n0.999966 0.000001 0.999969 Pu\n0.500023 0.000007 0.500012 Pu\n0.500013 0.499999 0.000021 Pu\n0.259520 0.991394 0.526436 O\n0.759401 0.232564 0.267986 O\n0.232511 0.267948 0.759299 O\n0.508162 0.768567 0.535251 O\n0.768461 0.535303 0.508292 O\n0.264318 0.027177 0.035369 O\n0.035448 0.264252 0.027171 O\n0.473607 0.740477 0.008679 O\n0.732031 0.240667 0.767446 O\n0.464750 0.491803 0.231492 O\n0.027225 0.035258 0.264248 O\n0.767512 0.732032 0.240691 O\n0.991274 0.526422 0.259443 O\n0.735665 0.972819 0.964666 O\n0.231527 0.464711 0.491749 O\n0.535243 0.508184 0.768487 O\n0.008721 0.473571 0.740524 O\n0.972784 0.964692 0.735727 O\n0.740481 0.008605 0.473573 O\n0.964504 0.735675 0.972776 O\n0.267953 0.759319 0.232520 O\n0.491836 0.231444 0.464779 O\n0.526416 0.259549 0.991358 O\n0.240648 0.767485 0.732062 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pu",
"O"
],
"chemical_system": "O-Pu",
"density": 10.995671338147199,
"density_atomic": 0.061770245284315635,
"volume": 647.5609707536095,
"volume_molar": 9.749258291401198,
"formula_full": "Pu16 O24",
"formula_reduced": "Pu2O3",
"formula_anonymous": "A2B3",
"energy": -486.76010472,
"energy_per_atom": -12.169002618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.27210472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.869000Z",
"spacegroup": 206
},
{
"id": "mp-1211625",
"created_at": "2022-09-04T14:45:21.315959Z",
"structure_string": "K4 Li4 Yb4 F20\n1.0\n-6.058546 0.000000 2.399575\n-0.081331 0.000000 -6.267514\n0.000000 -11.932729 0.000000\nK Li Yb F\n4 4 4 20\ndirect\n0.946571 0.950283 0.344165 K\n0.053429 0.049717 0.655835 K\n0.053429 0.549717 0.844165 K\n0.946571 0.450283 0.155835 K\n0.563686 0.960142 0.747152 Li\n0.436314 0.039858 0.252848 Li\n0.436314 0.539858 0.247152 Li\n0.563686 0.460142 0.752848 Li\n0.655611 0.802761 0.993290 Yb\n0.344389 0.197239 0.006710 Yb\n0.344389 0.697239 0.493290 Yb\n0.655611 0.302761 0.506710 Yb\n0.723968 0.769770 0.800218 F\n0.276032 0.230230 0.199782 F\n0.276032 0.730230 0.300218 F\n0.723968 0.269770 0.699782 F\n0.684988 0.951304 0.527676 F\n0.315012 0.048696 0.472324 F\n0.315012 0.548696 0.027676 F\n0.684988 0.451304 0.972324 F\n0.960708 0.640182 0.508084 F\n0.039292 0.359818 0.491916 F\n0.039292 0.859818 0.008084 F\n0.960708 0.140182 0.991916 F\n0.446931 0.962638 0.892281 F\n0.553069 0.037362 0.107719 F\n0.553069 0.537362 0.392281 F\n0.446931 0.462638 0.607719 F\n0.302579 0.790275 0.672979 F\n0.697421 0.209725 0.327021 F\n0.697421 0.709725 0.172979 F\n0.302579 0.290275 0.827021 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Li",
"Yb",
"F"
],
"chemical_system": "F-K-Li-Yb",
"density": 4.580443103959134,
"density_atomic": 0.07026193534909297,
"volume": 455.4386360268839,
"volume_molar": 8.570986167800942,
"formula_full": "K4 Li4 Yb4 F20",
"formula_reduced": "KLiYbF5",
"formula_anonymous": "ABCD5",
"energy": -160.80204872000002,
"energy_per_atom": -5.0250640225000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.56204872,
"band_gap": 0.0234,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0015084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.759000Z",
"spacegroup": 14
},
{
"id": "mp-1209008",
"created_at": "2022-09-04T14:45:21.372232Z",
"structure_string": "Sc1 S2 N1 O8\n1.0\n2.541034 -4.401200 0.000000\n2.541034 4.401200 0.000000\n0.000000 0.000000 8.648170\nSc S N O\n1 2 1 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.210938 S\n0.666667 0.333333 0.789062 S\n0.000000 0.000000 0.500000 N\n0.094571 0.366233 0.148612 O\n0.633767 0.728337 0.148612 O\n0.366233 0.094571 0.851388 O\n0.271663 0.905429 0.148612 O\n0.728337 0.633767 0.851388 O\n0.905429 0.271663 0.851388 O\n0.333333 0.666667 0.378447 O\n0.666667 0.333333 0.621553 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sc",
"S",
"N",
"O"
],
"chemical_system": "N-O-S-Sc",
"density": 2.155454876520693,
"density_atomic": 0.06203623777352507,
"volume": 193.4353279740827,
"volume_molar": 9.707456441805762,
"formula_full": "Sc1 S2 N1 O8",
"formula_reduced": "ScS2NO8",
"formula_anonymous": "ABC2D8",
"energy": -81.48871439,
"energy_per_atom": -6.7907261991666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.99271439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.827000Z",
"spacegroup": 150
},
{
"id": "mp-733822",
"created_at": "2022-09-04T14:45:19.968886Z",
"structure_string": "Sc2 Re8 H16 N2 O40\n1.0\n12.224729 0.000000 0.000000\n0.000000 12.224729 0.000000\n0.000000 0.000000 6.205315\nSc Re H N O\n2 8 16 2 40\ndirect\n0.500000 0.000000 0.250000 Sc\n0.000000 0.500000 0.750000 Sc\n0.405114 0.275643 0.978741 Re\n0.905114 0.224357 0.478741 Re\n0.275643 0.594886 0.021259 Re\n0.775643 0.905114 0.521259 Re\n0.594886 0.724357 0.978741 Re\n0.094886 0.775643 0.478741 Re\n0.724357 0.405114 0.021259 Re\n0.224357 0.094886 0.521259 Re\n0.511176 0.214233 0.430590 H\n0.011176 0.285767 0.930590 H\n0.214233 0.488824 0.569410 H\n0.714233 0.011176 0.069410 H\n0.488824 0.785767 0.430590 H\n0.988824 0.714233 0.930590 H\n0.785767 0.511176 0.569410 H\n0.285767 0.988824 0.069410 H\n0.632052 0.167333 0.462346 H\n0.132052 0.332667 0.962346 H\n0.167333 0.367948 0.537654 H\n0.667333 0.132052 0.037654 H\n0.367948 0.832667 0.462346 H\n0.867948 0.667333 0.962346 H\n0.832667 0.632052 0.537654 H\n0.332667 0.867948 0.037654 H\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.439247 0.138936 0.045958 O\n0.939247 0.361064 0.545958 O\n0.138936 0.560753 0.954042 O\n0.638936 0.939247 0.454042 O\n0.560753 0.861064 0.045958 O\n0.060753 0.638936 0.545958 O\n0.861064 0.439247 0.954042 O\n0.361064 0.060753 0.454042 O\n0.263765 0.296202 0.011676 O\n0.763765 0.203798 0.511676 O\n0.296202 0.736235 0.988324 O\n0.796202 0.763765 0.488324 O\n0.736235 0.703798 0.011676 O\n0.236235 0.796202 0.511676 O\n0.703798 0.263765 0.988324 O\n0.203798 0.236235 0.488324 O\n0.444520 0.298415 0.712841 O\n0.944520 0.201585 0.212841 O\n0.298415 0.555480 0.287159 O\n0.798415 0.944520 0.787159 O\n0.555480 0.701585 0.712841 O\n0.055480 0.798415 0.212841 O\n0.701585 0.444520 0.287159 O\n0.201585 0.055480 0.787159 O\n0.478357 0.359054 0.155751 O\n0.978357 0.140946 0.655751 O\n0.359054 0.521643 0.844249 O\n0.859054 0.978357 0.344249 O\n0.521643 0.640946 0.155751 O\n0.021643 0.859054 0.655751 O\n0.640946 0.478357 0.844249 O\n0.140946 0.021643 0.344249 O\n0.554607 0.146229 0.430160 O\n0.054607 0.353771 0.930160 O\n0.146229 0.445393 0.569840 O\n0.646229 0.054607 0.069840 O\n0.445393 0.853771 0.430160 O\n0.945393 0.646229 0.930160 O\n0.853771 0.554607 0.569840 O\n0.353771 0.945393 0.069840 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Sc",
"Re",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Re-Sc",
"density": 4.053429614113439,
"density_atomic": 0.07332745287687312,
"volume": 927.3470894206752,
"volume_molar": 8.212668685099432,
"formula_full": "Sc2 Re8 H16 N2 O40",
"formula_reduced": "ScRe4H8NO20",
"formula_anonymous": "ABC4D8E20",
"energy": -492.45861918,
"energy_per_atom": -7.242038517352942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.97861918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0223594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.181000Z",
"spacegroup": 118
},
{
"id": "mp-1104305",
"created_at": "2022-09-04T14:45:19.970246Z",
"structure_string": "Pr4 Fe3 B6\n1.0\n-2.711416 -4.696310 0.000000\n-5.422832 0.000000 0.000000\n-2.711416 -1.565437 -7.633140\nPr Fe B\n4 3 6\ndirect\n0.742947 0.742947 0.771158 Pr\n0.257053 0.257053 0.228842 Pr\n0.589339 0.589339 0.231984 Pr\n0.410661 0.410661 0.768016 Pr\n0.000000 0.000000 0.000000 Fe\n0.882825 0.882825 0.351524 Fe\n0.117175 0.117175 0.648476 Fe\n0.500000 0.166572 0.500000 B\n0.833428 0.500000 0.500000 B\n0.166572 0.833428 0.500000 B\n0.166572 0.500000 0.500000 B\n0.833428 0.166572 0.500000 B\n0.500000 0.833428 0.500000 B\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"B"
],
"chemical_system": "B-Fe-Pr",
"density": 6.799755093450652,
"density_atomic": 0.06687398718413853,
"volume": 194.39546746636034,
"volume_molar": 9.005206678372481,
"formula_full": "Pr4 Fe3 B6",
"formula_reduced": "Pr4(FeB2)3",
"formula_anonymous": "A3B4C6",
"energy": -88.06538018,
"energy_per_atom": -6.774260013846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.06538018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2261538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.163000Z",
"spacegroup": 166
},
{
"id": "mp-541448",
"created_at": "2022-09-04T14:45:19.970809Z",
"structure_string": "Rb12 Fe8 S16\n1.0\n7.493565 0.000000 0.000000\n0.000000 10.946193 0.000000\n0.000000 0.000000 12.185586\nRb Fe S\n12 8 16\ndirect\n0.066667 0.426617 0.139186 Rb\n0.566667 0.073383 0.360814 Rb\n0.933333 0.926617 0.860814 Rb\n0.433333 0.573383 0.639186 Rb\n0.933333 0.573383 0.860814 Rb\n0.433333 0.926617 0.639186 Rb\n0.066667 0.073383 0.139186 Rb\n0.566667 0.426617 0.360814 Rb\n0.090514 0.250000 0.771178 Rb\n0.590514 0.250000 0.728822 Rb\n0.909486 0.750000 0.228822 Rb\n0.409486 0.750000 0.271178 Rb\n0.049371 0.369858 0.472692 Fe\n0.549371 0.130142 0.027308 Fe\n0.950629 0.869858 0.527308 Fe\n0.450629 0.630142 0.972692 Fe\n0.950629 0.630142 0.527308 Fe\n0.450629 0.869858 0.972692 Fe\n0.049371 0.130142 0.472692 Fe\n0.549371 0.369858 0.027308 Fe\n0.140565 0.549581 0.395685 S\n0.640565 0.950419 0.104315 S\n0.859435 0.049581 0.604315 S\n0.359435 0.450419 0.895685 S\n0.859435 0.450419 0.604315 S\n0.359435 0.049581 0.895685 S\n0.140565 0.950419 0.395685 S\n0.640565 0.549581 0.104315 S\n0.283487 0.250000 0.532139 S\n0.783487 0.250000 0.967861 S\n0.716513 0.750000 0.467861 S\n0.216513 0.750000 0.032139 S\n0.416989 0.250000 0.154885 S\n0.916989 0.250000 0.345115 S\n0.583011 0.750000 0.845115 S\n0.083011 0.750000 0.654885 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"S"
],
"chemical_system": "Fe-Rb-S",
"density": 3.298390651126725,
"density_atomic": 0.03601674837016488,
"volume": 999.5349838360547,
"volume_molar": 16.720389908902906,
"formula_full": "Rb12 Fe8 S16",
"formula_reduced": "Rb3(FeS2)2",
"formula_anonymous": "A2B3C4",
"energy": -183.04504179,
"energy_per_atom": -5.084584494166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.99704179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0015024,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.095000Z",
"spacegroup": 62
},
{
"id": "mp-1190753",
"created_at": "2022-09-04T14:45:19.981685Z",
"structure_string": "Ti8 O16\n1.0\n4.843832 0.000000 0.000000\n0.000000 4.995856 0.000000\n0.000000 0.000000 9.442410\nTi O\n8 16\ndirect\n0.749956 0.958152 0.385000 Ti\n0.250044 0.541848 0.885000 Ti\n0.750044 0.458152 0.615000 Ti\n0.249956 0.041848 0.115000 Ti\n0.250044 0.041848 0.615000 Ti\n0.749956 0.458152 0.115000 Ti\n0.249956 0.541848 0.385000 Ti\n0.750044 0.958152 0.885000 Ti\n0.638364 0.623595 0.289291 O\n0.361636 0.876405 0.789291 O\n0.861636 0.123595 0.710709 O\n0.138364 0.376405 0.210709 O\n0.361636 0.376405 0.710709 O\n0.638364 0.123595 0.210709 O\n0.138364 0.876405 0.289291 O\n0.861636 0.623595 0.789291 O\n0.995775 0.262704 0.474296 O\n0.004225 0.237296 0.974296 O\n0.504225 0.762704 0.525704 O\n0.495775 0.737296 0.025704 O\n0.004225 0.737296 0.525704 O\n0.995775 0.762704 0.025704 O\n0.495775 0.237296 0.474296 O\n0.504225 0.262704 0.974296 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.643207506446049,
"density_atomic": 0.10503387879932262,
"volume": 228.49770259226855,
"volume_molar": 5.73352220144691,
"formula_full": "Ti8 O16",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -223.55058047,
"energy_per_atom": -9.314607519583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.55858047,
"band_gap": 2.1014,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.321000Z",
"spacegroup": 61
},
{
"id": "mp-765948",
"created_at": "2022-09-04T14:45:19.987808Z",
"structure_string": "Li4 Nb3 Cr2 Fe3 O16\n1.0\n6.118158 0.000000 0.000000\n-3.055594 -5.303699 0.000000\n-0.275217 0.079208 -9.769138\nLi Nb Cr Fe O\n4 3 2 3 16\ndirect\n0.662408 0.331835 0.904405 Li\n0.978159 0.992128 0.001773 Li\n0.965591 0.982885 0.486022 Li\n0.324468 0.664535 0.382854 Li\n0.343413 0.166383 0.211240 Nb\n0.174099 0.337890 0.712771 Nb\n0.177530 0.836301 0.711879 Nb\n0.685746 0.345085 0.475301 Cr\n0.344055 0.666523 0.994538 Cr\n0.825494 0.166467 0.213085 Fe\n0.830183 0.661247 0.213443 Fe\n0.662493 0.833124 0.716034 Fe\n0.854736 0.178020 0.599716 O\n0.955953 0.484820 0.342198 O\n0.651807 0.340065 0.099446 O\n0.013086 0.994878 0.306803 O\n0.022259 0.011094 0.815900 O\n0.856525 0.677206 0.600341 O\n0.506556 0.042979 0.352367 O\n0.518289 0.476321 0.344116 O\n0.669220 0.827176 0.098809 O\n0.331800 0.167021 0.606208 O\n0.468484 0.512299 0.842566 O\n0.465620 0.955847 0.845567 O\n0.309701 0.654202 0.598884 O\n0.186504 0.336335 0.097919 O\n0.039066 0.518153 0.833939 O\n0.176753 0.838880 0.099714 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Nb-O",
"density": 4.368775539126178,
"density_atomic": 0.08832877955570294,
"volume": 316.99747399252027,
"volume_molar": 6.817869317669274,
"formula_full": "Li4 Nb3 Cr2 Fe3 O16",
"formula_reduced": "Li4Nb3Cr2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -228.64896973,
"energy_per_atom": -8.166034633214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.89096973,
"band_gap": 0.1669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.661000Z",
"spacegroup": 1
},
{
"id": "mp-1219414",
"created_at": "2022-09-04T14:45:19.988852Z",
"structure_string": "Sn6 Mo30 Se38\n1.0\n19.673060 0.000000 0.000000\n0.000000 9.882571 0.000000\n0.000000 4.918783 8.606086\nSn Mo Se\n6 30 38\ndirect\n0.392713 0.335631 0.350276 Sn\n0.892713 0.664369 0.649724 Sn\n0.607287 0.664369 0.649724 Sn\n0.107287 0.335631 0.350276 Sn\n0.250000 0.174196 0.037146 Sn\n0.750000 0.825804 0.962854 Sn\n0.364967 0.813643 0.504044 Mo\n0.364740 0.687694 0.811025 Mo\n0.365147 0.505468 0.680886 Mo\n0.864967 0.186357 0.495956 Mo\n0.864740 0.312306 0.188975 Mo\n0.865147 0.494532 0.319114 Mo\n0.635033 0.186357 0.495956 Mo\n0.635260 0.312306 0.188975 Mo\n0.634853 0.494532 0.319114 Mo\n0.135033 0.813643 0.504044 Mo\n0.135260 0.687694 0.811025 Mo\n0.134853 0.505468 0.680886 Mo\n0.443115 0.848973 0.165900 Mo\n0.443583 0.985609 0.847665 Mo\n0.443443 0.157954 0.985705 Mo\n0.943115 0.151027 0.834100 Mo\n0.943583 0.014391 0.152335 Mo\n0.943443 0.842046 0.014295 Mo\n0.556885 0.151027 0.834100 Mo\n0.556417 0.014391 0.152335 Mo\n0.556557 0.842046 0.014295 Mo\n0.056885 0.848973 0.165900 Mo\n0.056417 0.985609 0.847665 Mo\n0.056557 0.157954 0.985705 Mo\n0.250000 0.648778 0.517561 Mo\n0.250000 0.830533 0.657536 Mo\n0.250000 0.511981 0.835576 Mo\n0.750000 0.351222 0.482439 Mo\n0.750000 0.169467 0.342464 Mo\n0.750000 0.488019 0.164424 Mo\n0.250000 0.949572 0.359558 Se\n0.250000 0.690352 0.957814 Se\n0.250000 0.350026 0.687969 Se\n0.750000 0.050428 0.640442 Se\n0.750000 0.309648 0.042186 Se\n0.750000 0.649974 0.312031 Se\n0.339532 0.977948 0.001213 Se\n0.839532 0.022052 0.998787 Se\n0.660468 0.022052 0.998787 Se\n0.160468 0.977948 0.001213 Se\n0.358437 0.622581 0.379958 Se\n0.358376 0.996140 0.625646 Se\n0.366373 0.388353 0.989347 Se\n0.858437 0.377419 0.620042 Se\n0.858376 0.003860 0.374354 Se\n0.866373 0.611647 0.010653 Se\n0.641563 0.377419 0.620042 Se\n0.641624 0.003860 0.374354 Se\n0.633627 0.611647 0.010653 Se\n0.141563 0.622581 0.379958 Se\n0.141624 0.996140 0.625646 Se\n0.133627 0.388353 0.989347 Se\n0.446941 0.034605 0.286800 Se\n0.448635 0.678809 0.035321 Se\n0.448670 0.287362 0.675236 Se\n0.946941 0.965395 0.713200 Se\n0.948635 0.321191 0.964679 Se\n0.948670 0.712638 0.324764 Se\n0.553059 0.965395 0.713200 Se\n0.551365 0.321191 0.964679 Se\n0.551330 0.712638 0.324764 Se\n0.053059 0.034605 0.286800 Se\n0.051365 0.678809 0.035321 Se\n0.051330 0.287362 0.675236 Se\n0.967585 0.332001 0.333931 Se\n0.467585 0.667999 0.666069 Se\n0.032415 0.667999 0.666069 Se\n0.532415 0.332001 0.333931 Se\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Sn",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Sn",
"density": 6.541071769214934,
"density_atomic": 0.04422666364361477,
"volume": 1673.198787869312,
"volume_molar": 13.6165386756897,
"formula_full": "Sn6 Mo30 Se38",
"formula_reduced": "Sn3Mo15Se19",
"formula_anonymous": "A3B15C19",
"energy": -534.97755936,
"energy_per_atom": -7.229426477837838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -517.04155936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0127337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.053000Z",
"spacegroup": 11
}
]
}