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=11513",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=11511",
"results": [
{
"id": "mp-766813",
"created_at": "2022-09-04T14:46:00.813171Z",
"structure_string": "V3 Cr1 Ni2 P6 O24\n1.0\n8.466089 -0.093581 -0.066052\n4.283343 -7.454834 0.000000\n4.283343 -2.496871 -7.024257\nV Cr Ni P O\n3 1 2 6 24\ndirect\n0.072234 0.642589 0.642589 V\n0.426707 0.857764 0.857764 V\n0.925254 0.358248 0.358248 V\n0.576711 0.141096 0.141096 Cr\n0.999740 0.000087 0.000087 Ni\n0.498170 0.500610 0.500610 Ni\n0.252080 0.249264 0.542340 P\n0.252080 0.956315 0.249264 P\n0.252080 0.542340 0.956315 P\n0.748068 0.457381 0.043817 P\n0.748068 0.043817 0.750734 P\n0.748068 0.750734 0.457381 P\n0.066903 0.110918 0.315833 O\n0.066903 0.506345 0.110918 O\n0.066903 0.315833 0.506345 O\n0.232010 0.086055 0.742454 O\n0.437892 0.185145 0.386909 O\n0.268925 0.411811 0.563812 O\n0.232010 0.939480 0.086055 O\n0.268925 0.755452 0.411811 O\n0.564261 0.617956 0.999442 O\n0.268925 0.563812 0.755452 O\n0.777668 0.259855 0.052705 O\n0.564261 0.999442 0.818342 O\n0.437892 0.990055 0.185145 O\n0.232010 0.742454 0.939480 O\n0.719236 0.445500 0.241468 O\n0.437892 0.386909 0.990055 O\n0.719236 0.241468 0.593796 O\n0.777668 0.052705 0.909774 O\n0.719236 0.593796 0.445500 O\n0.564261 0.818342 0.617956 O\n0.777668 0.909774 0.259855 O\n0.933351 0.680503 0.501940 O\n0.933351 0.501940 0.884206 O\n0.933351 0.884206 0.680503 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"V",
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Ni-O-P-V",
"density": 3.3733566744457186,
"density_atomic": 0.08198482856374784,
"volume": 439.1056324769645,
"volume_molar": 7.34543313134752,
"formula_full": "V3 Cr1 Ni2 P6 O24",
"formula_reduced": "V3CrNi2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -289.76175002,
"energy_per_atom": -8.048937500555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.09275002,
"band_gap": 0.1218999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9999746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.782000Z",
"spacegroup": 146
},
{
"id": "mp-1076723",
"created_at": "2022-09-04T14:46:00.822810Z",
"structure_string": "La7 Sm1 Ni6 Ag2 O24\n1.0\n5.504511 -5.515344 0.000000\n5.504511 5.515344 0.000000\n0.000000 0.000000 7.873634\nLa Sm Ni Ag O\n7 1 6 2 24\ndirect\n0.743479 0.256521 0.500000 La\n0.257030 0.257131 0.500000 La\n0.742869 0.742970 0.500000 La\n0.257000 0.743000 0.500000 La\n0.257041 0.256560 0.000000 La\n0.743440 0.742959 0.000000 La\n0.257104 0.742896 0.000000 La\n0.740654 0.259346 0.000000 Sm\n0.500656 0.000424 0.249405 Ni\n0.999576 0.499344 0.249405 Ni\n0.500394 0.499606 0.249666 Ni\n0.500656 0.000424 0.750595 Ni\n0.999576 0.499344 0.750595 Ni\n0.500394 0.499606 0.750334 Ni\n0.999893 0.000107 0.249712 Ag\n0.999893 0.000107 0.750288 Ag\n0.000016 0.999984 0.500000 O\n0.500439 0.000440 0.500000 O\n0.999560 0.499561 0.500000 O\n0.500239 0.499761 0.500000 O\n0.996852 0.003148 0.000000 O\n0.502074 0.002387 0.000000 O\n0.997613 0.497926 0.000000 O\n0.503309 0.496691 0.000000 O\n0.997189 0.262022 0.247293 O\n0.502563 0.240518 0.247215 O\n0.999764 0.737542 0.249676 O\n0.500288 0.759600 0.249717 O\n0.997189 0.262022 0.752707 O\n0.502563 0.240518 0.752785 O\n0.999764 0.737542 0.750324 O\n0.500288 0.759600 0.750283 O\n0.737978 0.002811 0.247293 O\n0.262458 0.000236 0.249676 O\n0.759482 0.497437 0.247215 O\n0.240400 0.499712 0.249717 O\n0.737978 0.002811 0.752707 O\n0.262458 0.000236 0.750324 O\n0.759482 0.497437 0.752785 O\n0.240400 0.499712 0.750283 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ni",
"Ag",
"O"
],
"chemical_system": "Ag-La-Ni-O-Sm",
"density": 7.205810898869832,
"density_atomic": 0.08366877749726367,
"volume": 478.0755880090177,
"volume_molar": 7.197596212275181,
"formula_full": "La7 Sm1 Ni6 Ag2 O24",
"formula_reduced": "La7SmNi6(AgO12)2",
"formula_anonymous": "AB2C6D7E24",
"energy": -288.48934684,
"energy_per_atom": -7.212233671,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.75534684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6660208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.244000Z",
"spacegroup": 38
},
{
"id": "mp-1209589",
"created_at": "2022-09-04T14:46:00.829185Z",
"structure_string": "Pr4 Cr4 Sb12\n1.0\n6.108088 0.000000 0.000000\n0.000000 6.242776 0.000000\n0.000000 0.000000 13.223180\nPr Cr Sb\n4 4 12\ndirect\n0.250000 0.504400 0.307767 Pr\n0.750000 0.495600 0.692233 Pr\n0.250000 0.004400 0.692233 Pr\n0.750000 0.995600 0.307767 Pr\n0.000000 0.750000 0.907570 Cr\n0.000000 0.250000 0.092430 Cr\n0.500000 0.250000 0.092430 Cr\n0.500000 0.750000 0.907570 Cr\n0.000000 0.750000 0.501264 Sb\n0.000000 0.250000 0.498736 Sb\n0.500000 0.250000 0.498736 Sb\n0.500000 0.750000 0.501264 Sb\n0.250000 0.599150 0.061308 Sb\n0.750000 0.400850 0.938692 Sb\n0.250000 0.099150 0.938692 Sb\n0.750000 0.900850 0.061308 Sb\n0.250000 0.999835 0.217336 Sb\n0.750000 0.000165 0.782664 Sb\n0.250000 0.499835 0.782664 Sb\n0.750000 0.500165 0.217336 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Cr",
"Sb"
],
"chemical_system": "Cr-Pr-Sb",
"density": 7.353046807571442,
"density_atomic": 0.039665327865032296,
"volume": 504.2186987096953,
"volume_molar": 15.182379887269079,
"formula_full": "Pr4 Cr4 Sb12",
"formula_reduced": "PrCrSb3",
"formula_anonymous": "ABC3",
"energy": -118.72716187,
"energy_per_atom": -5.9363580935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.42316187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8274777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.450000Z",
"spacegroup": 57
},
{
"id": "mp-1204566",
"created_at": "2022-09-04T14:46:00.835866Z",
"structure_string": "Sm12 Sb16 S36\n1.0\n3.849813 0.000000 0.000000\n0.000000 15.864981 0.000000\n0.000000 0.000000 24.588376\nSm Sb S\n12 16 36\ndirect\n0.250000 0.128943 0.436608 Sm\n0.250000 0.628943 0.063392 Sm\n0.750000 0.871057 0.563392 Sm\n0.750000 0.371057 0.936608 Sm\n0.250000 0.325831 0.321995 Sm\n0.250000 0.825831 0.178005 Sm\n0.750000 0.674169 0.678005 Sm\n0.750000 0.174169 0.821995 Sm\n0.250000 0.040374 0.267375 Sm\n0.250000 0.540374 0.232625 Sm\n0.750000 0.959626 0.732625 Sm\n0.750000 0.459626 0.767375 Sm\n0.250000 0.145539 0.999297 Sb\n0.250000 0.645539 0.500703 Sb\n0.750000 0.854461 0.000703 Sb\n0.750000 0.354461 0.499297 Sb\n0.250000 0.457696 0.587777 Sb\n0.250000 0.957696 0.912223 Sb\n0.750000 0.542304 0.412223 Sb\n0.750000 0.042304 0.087777 Sb\n0.250000 0.102316 0.603184 Sb\n0.250000 0.602316 0.896816 Sb\n0.750000 0.897684 0.396816 Sb\n0.750000 0.397684 0.103184 Sb\n0.250000 0.265043 0.676050 Sb\n0.250000 0.765043 0.823950 Sb\n0.750000 0.734957 0.323950 Sb\n0.750000 0.234957 0.176050 Sb\n0.250000 0.254150 0.898064 S\n0.250000 0.754150 0.601936 S\n0.750000 0.745850 0.101936 S\n0.750000 0.245850 0.398064 S\n0.250000 0.451172 0.861768 S\n0.250000 0.951172 0.638232 S\n0.750000 0.548828 0.138232 S\n0.750000 0.048828 0.361768 S\n0.250000 0.049723 0.792593 S\n0.250000 0.549723 0.707407 S\n0.750000 0.950277 0.207407 S\n0.750000 0.450277 0.292593 S\n0.250000 0.296137 0.774398 S\n0.250000 0.796137 0.725602 S\n0.750000 0.703863 0.225602 S\n0.750000 0.203863 0.274398 S\n0.250000 0.430530 0.422381 S\n0.250000 0.930530 0.077619 S\n0.750000 0.569470 0.577619 S\n0.750000 0.069470 0.922381 S\n0.250000 0.444814 0.034914 S\n0.250000 0.944814 0.465086 S\n0.750000 0.555186 0.965086 S\n0.750000 0.055186 0.534914 S\n0.250000 0.247075 0.523495 S\n0.250000 0.747075 0.976505 S\n0.750000 0.752925 0.476505 S\n0.750000 0.252925 0.023495 S\n0.250000 0.369801 0.190504 S\n0.250000 0.869801 0.309496 S\n0.750000 0.630199 0.809496 S\n0.750000 0.130199 0.690504 S\n0.250000 0.125413 0.164207 S\n0.250000 0.625413 0.335793 S\n0.750000 0.874587 0.835793 S\n0.750000 0.374587 0.664207 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sm",
"Sb",
"S"
],
"chemical_system": "S-Sb-Sm",
"density": 5.42550524404592,
"density_atomic": 0.04261582862716473,
"volume": 1501.7894069342183,
"volume_molar": 14.131230000679349,
"formula_full": "Sm12 Sb16 S36",
"formula_reduced": "Sm3Sb4S9",
"formula_anonymous": "A3B4C9",
"energy": -348.63447955,
"energy_per_atom": -5.44741374296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.52647955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3314263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.492000Z",
"spacegroup": 62
},
{
"id": "mp-1069526",
"created_at": "2022-09-04T14:46:00.841258Z",
"structure_string": "Ce3 In1 C1\n1.0\n5.839523 0.000000 0.000000\n0.000000 5.839523 0.000000\n0.000000 0.000000 5.839523\nCe In C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"In",
"C"
],
"chemical_system": "C-Ce-In",
"density": 4.562938059286391,
"density_atomic": 0.025109489568616413,
"volume": 199.12790287259952,
"volume_molar": 23.983525206848054,
"formula_full": "Ce3 In1 C1",
"formula_reduced": "Ce3InC",
"formula_anonymous": "ABC3",
"energy": -20.87069022,
"energy_per_atom": -4.174138044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.87069022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9768282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.877000Z",
"spacegroup": 221
},
{
"id": "mp-720249",
"created_at": "2022-09-04T14:46:00.877230Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.278127 0.000000 0.000000\n3.115510 5.519474 0.000000\n0.130965 0.024346 29.543048\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.702396 0.658592 0.963013 Ba\n0.644855 0.682229 0.290063 Ba\n0.679373 0.671888 0.611536 Ba\n0.321109 0.329302 0.447140 Ba\n0.296092 0.324682 0.120561 Ba\n0.382475 0.295774 0.781339 Ba\n0.757048 0.604983 0.757192 Yb\n0.632866 0.609773 0.096899 Yb\n0.652944 0.653951 0.428080 Yb\n0.381035 0.335736 0.909367 Yb\n0.338133 0.339552 0.559086 Yb\n0.325183 0.317373 0.238233 Yb\n0.316395 0.859721 0.189300 Al\n0.331461 0.873693 0.516763 Al\n0.020084 0.994148 0.931677 Al\n0.865016 0.813524 0.515950 Al\n0.107057 0.687551 0.357649 Al\n0.168389 0.656930 0.681264 Al\n0.146848 0.664139 0.022073 Al\n0.190675 0.150783 0.681552 Al\n0.175238 0.135437 0.354619 Al\n0.153169 0.155150 0.024305 Al\n0.694089 0.178902 0.684269 Al\n0.647521 0.217298 0.352462 Al\n0.646662 0.186372 0.017150 Al\n0.377828 0.837293 0.852525 Si\n0.020765 0.959856 0.768245 Si\n0.001660 0.013522 0.595617 Si\n0.994983 0.008094 0.433469 Si\n0.966642 0.021027 0.267594 Si\n0.972367 0.011273 0.104465 Si\n0.831921 0.809325 0.190993 Si\n0.892061 0.777766 0.852405 Si\n0.760647 0.356273 0.192323 Si\n0.796959 0.344526 0.519805 Si\n0.809552 0.363214 0.856093 Si\n0.045939 0.954770 0.828063 N\n0.207579 0.746566 0.079668 N\n0.065130 0.710878 0.741659 N\n0.962551 0.766311 0.416547 N\n0.013722 0.461113 0.343768 N\n0.990136 0.486760 0.033664 N\n0.992324 0.476429 0.837713 N\n0.935777 0.499843 0.181532 N\n0.969372 0.483603 0.512034 N\n0.755783 0.261965 0.576188 N\n0.783255 0.273741 0.908011 N\n0.728759 0.267676 0.245845 N\n0.509523 0.537742 0.837799 N\n0.493580 0.543262 0.504897 N\n0.469392 0.537474 0.173457 N\n0.250697 0.974740 0.081002 N\n0.068021 0.181859 0.741877 N\n0.262141 0.970495 0.410143 N\n0.582794 0.943698 0.840947 N\n0.528754 0.984068 0.185351 N\n0.538994 0.992676 0.508359 N\n0.714369 0.202295 0.077729 N\n0.792570 0.228008 0.743818 N\n0.747931 0.253382 0.409851 N\n0.966725 0.009146 0.164625 N\n0.986602 0.992355 0.993873 N\n0.016815 0.991602 0.656291 N\n0.991487 0.028538 0.494771 N\n0.975394 0.999601 0.325596 N\n0.307091 0.931454 0.906056 O\n0.261046 0.998489 0.579128 O\n0.224779 0.992292 0.246633 O\n0.517076 0.024172 0.688291 O\n0.470815 0.082612 0.332977 O\n0.449328 0.071081 0.998834 O\n0.999569 0.742427 0.905903 O\n0.015667 0.763002 0.575555 O\n0.973140 0.773200 0.242723 O\n0.493153 0.494581 0.674191 O\n0.428084 0.532850 0.344264 O\n0.435664 0.485831 0.992559 O\n0.076977 0.447760 0.661532 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.086913913851825,
"density_atomic": 0.07619237547356926,
"volume": 1023.724480503404,
"volume_molar": 7.90386271929407,
"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
"formula_reduced": "Ba6Yb6Al13Si11N29O13",
"formula_anonymous": "A6B6C11D13E13F29",
"energy": -572.05207437,
"energy_per_atom": -7.334000953461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.65207437,
"band_gap": 0.0090000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.03253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.730000Z",
"spacegroup": 1
},
{
"id": "mp-1202049",
"created_at": "2022-09-04T14:46:00.846825Z",
"structure_string": "Mo6 H24 C8 N2 O20\n1.0\n0.000000 7.279460 7.279460\n7.279460 0.000000 7.279460\n7.279460 7.279460 0.000000\nMo H C N O\n6 24 8 2 20\ndirect\n0.161827 0.838173 0.161827 Mo\n0.838173 0.161827 0.161827 Mo\n0.838173 0.838173 0.161827 Mo\n0.838173 0.161827 0.838173 Mo\n0.161827 0.161827 0.838173 Mo\n0.161827 0.838173 0.838173 Mo\n0.265133 0.439800 0.265133 H\n0.029933 0.265133 0.265133 H\n0.439800 0.029933 0.265133 H\n0.029933 0.439800 0.265133 H\n0.439800 0.265133 0.265133 H\n0.265133 0.029933 0.265133 H\n0.029933 0.265133 0.439800 H\n0.265133 0.265133 0.029933 H\n0.265133 0.265133 0.439800 H\n0.439800 0.265133 0.029933 H\n0.265133 0.439800 0.029933 H\n0.265133 0.029933 0.439800 H\n0.734867 0.560200 0.734867 H\n0.970067 0.734867 0.734867 H\n0.560200 0.970067 0.734867 H\n0.970067 0.560200 0.734867 H\n0.560200 0.734867 0.734867 H\n0.734867 0.970067 0.734867 H\n0.970067 0.734867 0.560200 H\n0.734867 0.734867 0.970067 H\n0.734867 0.734867 0.560200 H\n0.560200 0.734867 0.970067 H\n0.734867 0.560200 0.970067 H\n0.734867 0.970067 0.560200 H\n0.309558 0.309558 0.309558 C\n0.071327 0.309558 0.309558 C\n0.309558 0.071327 0.309558 C\n0.309558 0.309558 0.071327 C\n0.690442 0.690442 0.690442 C\n0.928673 0.690442 0.690442 C\n0.690442 0.928673 0.690442 C\n0.690442 0.690442 0.928673 C\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.261894 O\n0.738106 0.000000 0.261894 O\n0.000000 0.738106 0.261894 O\n0.738106 0.261894 0.000000 O\n0.000000 0.261894 0.000000 O\n0.000000 0.261894 0.738106 O\n0.261894 0.738106 0.000000 O\n0.261894 0.000000 0.738106 O\n0.261894 0.000000 0.000000 O\n0.000000 0.000000 0.738106 O\n0.000000 0.738106 0.000000 O\n0.738106 0.000000 0.000000 O\n0.279625 0.720375 0.279625 O\n0.720375 0.279625 0.279625 O\n0.720375 0.720375 0.279625 O\n0.720375 0.279625 0.720375 O\n0.279625 0.279625 0.720375 O\n0.279625 0.720375 0.720375 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 2.2469210501486403,
"density_atomic": 0.07777208869986772,
"volume": 771.4850019207732,
"volume_molar": 7.7433187929929455,
"formula_full": "Mo6 H24 C8 N2 O20",
"formula_reduced": "Mo3H12C4NO10",
"formula_anonymous": "AB3C4D10E12",
"energy": -389.87805008,
"energy_per_atom": -6.497967501333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.20405008,
"band_gap": 3.3344,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.002000Z",
"spacegroup": 225
},
{
"id": "mp-774338",
"created_at": "2022-09-04T14:46:00.851398Z",
"structure_string": "Na24 Mn4 O16\n1.0\n7.589825 -0.000035 0.000006\n-0.000030 7.589814 5.520103\n0.000040 -7.589868 5.520176\nNa Mn O\n24 4 16\ndirect\n0.250011 0.458609 0.208592 Na\n0.250011 0.958609 0.708592 Na\n0.250006 0.208611 0.958590 Na\n0.250006 0.708611 0.458590 Na\n0.750020 0.541389 0.791386 Na\n0.750020 0.041389 0.291386 Na\n0.750012 0.791394 0.041380 Na\n0.750012 0.291394 0.541380 Na\n0.037007 0.643501 0.106508 Na\n0.037007 0.143501 0.606508 Na\n0.037006 0.856495 0.893485 Na\n0.037006 0.356495 0.393485 Na\n0.463022 0.643505 0.106488 Na\n0.463022 0.143505 0.606488 Na\n0.463004 0.856498 0.893497 Na\n0.463004 0.356498 0.393497 Na\n0.537021 0.143501 0.106493 Na\n0.537020 0.643501 0.606493 Na\n0.537009 0.356501 0.893490 Na\n0.537009 0.856501 0.393490 Na\n0.963015 0.143498 0.106478 Na\n0.963015 0.643498 0.606478 Na\n0.963001 0.356498 0.893498 Na\n0.963001 0.856498 0.393498 Na\n0.250002 0.000026 0.250018 Mn\n0.749996 0.000007 0.750012 Mn\n0.250002 0.500026 0.750018 Mn\n0.749996 0.500007 0.250012 Mn\n0.998403 0.593230 0.343225 O\n0.998403 0.093230 0.843225 O\n0.250012 0.717439 0.719018 O\n0.250012 0.217439 0.219018 O\n0.250004 0.469040 0.967433 O\n0.250004 0.969040 0.467433 O\n0.501594 0.593233 0.343224 O\n0.501594 0.093233 0.843224 O\n0.498402 0.406780 0.656778 O\n0.498402 0.906780 0.156778 O\n0.750010 0.282578 0.280967 O\n0.750010 0.782578 0.780967 O\n0.750006 0.530976 0.032580 O\n0.750006 0.030976 0.532580 O\n0.001617 0.406781 0.656772 O\n0.001617 0.906781 0.156772 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.6827807973274704,
"density_atomic": 0.0691844013791039,
"volume": 635.9815091684748,
"volume_molar": 8.704477656749512,
"formula_full": "Na24 Mn4 O16",
"formula_reduced": "Na6MnO4",
"formula_anonymous": "AB4C6",
"energy": -216.0614018,
"energy_per_atom": -4.910486404545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.39740180000004,
"band_gap": 0.7683,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.426000Z",
"spacegroup": 137
},
{
"id": "mp-551214",
"created_at": "2022-09-04T14:46:00.880184Z",
"structure_string": "Ce2 Cr2 S4 O2\n1.0\n1.889036 5.651850 0.000000\n-1.889036 5.651850 0.000000\n0.000000 0.030118 8.026830\nCe Cr S O\n2 2 4 2\ndirect\n0.734682 0.734682 0.293387 Ce\n0.265318 0.265318 0.706613 Ce\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.451204 0.451204 0.297711 S\n0.858759 0.858759 0.965223 S\n0.141241 0.141241 0.034777 S\n0.548796 0.548796 0.702289 S\n0.173612 0.173612 0.433180 O\n0.826388 0.826388 0.566820 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Cr",
"S",
"O"
],
"chemical_system": "Ce-Cr-O-S",
"density": 5.275073310309932,
"density_atomic": 0.05834384912840924,
"volume": 171.39767343753675,
"volume_molar": 10.321809153773593,
"formula_full": "Ce2 Cr2 S4 O2",
"formula_reduced": "CeCrS2O",
"formula_anonymous": "ABCD2",
"energy": -79.58338939,
"energy_per_atom": -7.958338938999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.19938939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.864000Z",
"spacegroup": 12
},
{
"id": "mp-979419",
"created_at": "2022-09-04T14:46:01.062051Z",
"structure_string": "Dy3 Y1\n1.0\n5.037867 0.000000 0.000000\n0.000000 5.037867 0.000000\n0.000000 0.000000 5.037867\nDy Y\n3 1\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.000000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Y\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Dy",
"Y"
],
"chemical_system": "Dy-Y",
"density": 7.485785586888087,
"density_atomic": 0.031283828586401836,
"volume": 127.86158794319321,
"volume_molar": 19.250012009775713,
"formula_full": "Dy3 Y1",
"formula_reduced": "Dy3Y",
"formula_anonymous": "AB3",
"energy": -20.18072342,
"energy_per_atom": -5.045180855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.18072342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.816000Z",
"spacegroup": 221
},
{
"id": "mp-755268",
"created_at": "2022-09-04T14:46:01.072652Z",
"structure_string": "V6 O7 F5\n1.0\n3.283570 4.530873 0.000000\n-3.283570 4.530873 0.000000\n0.000000 2.591113 6.886237\nV O F\n6 7 5\ndirect\n0.306982 0.306982 0.171941 V\n0.662601 0.662601 0.331952 V\n0.347008 0.347008 0.684198 V\n0.695715 0.695715 0.808528 V\n0.007885 0.007885 0.493314 V\n0.996433 0.996433 0.995727 V\n0.956339 0.360812 0.338025 O\n0.646384 0.036661 0.664338 O\n0.764634 0.764634 0.027958 O\n0.218982 0.218982 0.970872 O\n0.570830 0.570830 0.646957 O\n0.360812 0.956339 0.338025 O\n0.036661 0.646384 0.664338 O\n0.426918 0.426918 0.369472 F\n0.110790 0.110790 0.700244 F\n0.898702 0.898702 0.291605 F\n0.690730 0.301591 0.001253 F\n0.301591 0.690730 0.001253 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.154499975240581,
"density_atomic": 0.08784810056351935,
"volume": 204.89913708475618,
"volume_molar": 6.855174695149654,
"formula_full": "V6 O7 F5",
"formula_reduced": "V6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -148.18601803999996,
"energy_per_atom": -8.232556557777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.86701804,
"band_gap": 0.7746,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0000414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.215000Z",
"spacegroup": 8
},
{
"id": "mp-1111373",
"created_at": "2022-09-04T14:46:01.107634Z",
"structure_string": "K2 Tl1 Fe1 F6\n1.0\n6.483089 0.000000 0.000000\n3.241545 5.614520 0.000000\n3.241545 1.871507 5.293420\nK Tl Fe F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n0.214497 0.785503 0.214497 F\n0.785503 0.785503 0.214497 F\n0.785503 0.214497 0.785503 F\n0.785503 0.214497 0.214497 F\n0.214497 0.785503 0.785503 F\n0.214497 0.214497 0.785503 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Fe",
"F"
],
"chemical_system": "F-Fe-K-Tl",
"density": 3.8990196937123653,
"density_atomic": 0.05190019973501881,
"volume": 192.67748584891598,
"volume_molar": 11.603309410650802,
"formula_full": "K2 Tl1 Fe1 F6",
"formula_reduced": "K2TlFeF6",
"formula_anonymous": "ABC2D6",
"energy": -51.32350079,
"energy_per_atom": -5.132350079,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.29550078999999,
"band_gap": 2.5608,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9998415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.448000Z",
"spacegroup": 225
}
]
}