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=is_gap_direct&page=11479",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=11477",
"results": [
{
"id": "mp-1209294",
"created_at": "2022-09-04T14:45:53.925261Z",
"structure_string": "Rb4 Sm4 Mo8 O32\n1.0\n5.222732 0.000000 0.000000\n0.000000 8.308241 0.000000\n0.000000 0.000000 18.951728\nRb Sm Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.769178 Rb\n0.000000 0.250000 0.230822 Rb\n0.500000 0.250000 0.730822 Rb\n0.500000 0.750000 0.269178 Rb\n0.000000 0.750000 0.006276 Sm\n0.000000 0.250000 0.993724 Sm\n0.500000 0.250000 0.493724 Sm\n0.500000 0.750000 0.506276 Sm\n0.022638 0.516328 0.399190 Mo\n0.977362 0.483672 0.600810 Mo\n0.477362 0.016328 0.100810 Mo\n0.977362 0.983672 0.399190 Mo\n0.522638 0.983672 0.899190 Mo\n0.022638 0.016328 0.600810 Mo\n0.522638 0.483672 0.100810 Mo\n0.477362 0.516328 0.899190 Mo\n0.100959 0.974321 0.313142 O\n0.899041 0.025679 0.686858 O\n0.399041 0.474321 0.186858 O\n0.899041 0.525679 0.313142 O\n0.600959 0.525679 0.813142 O\n0.100959 0.474321 0.686858 O\n0.600959 0.025679 0.186858 O\n0.399041 0.974321 0.813142 O\n0.273355 0.841905 0.099447 O\n0.726645 0.158095 0.900553 O\n0.226645 0.341905 0.400553 O\n0.726645 0.658095 0.099447 O\n0.773355 0.658095 0.599447 O\n0.273355 0.341905 0.900553 O\n0.773355 0.158095 0.400553 O\n0.226645 0.841905 0.599447 O\n0.253035 0.502566 0.036554 O\n0.746965 0.497434 0.963446 O\n0.246965 0.002566 0.463446 O\n0.746965 0.997434 0.036554 O\n0.753035 0.997434 0.536554 O\n0.253035 0.002566 0.963446 O\n0.753035 0.497434 0.463446 O\n0.246965 0.502566 0.536554 O\n0.239606 0.686315 0.408381 O\n0.760394 0.313685 0.591619 O\n0.260394 0.186315 0.091619 O\n0.760394 0.813685 0.408381 O\n0.739606 0.813685 0.908381 O\n0.239606 0.186315 0.591619 O\n0.739606 0.313685 0.091619 O\n0.260394 0.686315 0.908381 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Sm",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Sm",
"density": 4.4884479032958,
"density_atomic": 0.05836944931428879,
"volume": 822.3480016325876,
"volume_molar": 10.31728212403365,
"formula_full": "Rb4 Sm4 Mo8 O32",
"formula_reduced": "RbSm(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -389.72104303,
"energy_per_atom": -8.119188396458332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.12104303,
"band_gap": 3.6776,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.595000Z",
"spacegroup": 60
},
{
"id": "mp-1195765",
"created_at": "2022-09-04T14:45:56.550242Z",
"structure_string": "Nd32 Sb8 S60\n1.0\n-7.872141 7.872141 9.917390\n7.872141 -7.872141 9.917390\n7.872141 7.872141 -9.917390\nNd Sb S\n32 8 60\ndirect\n0.416513 0.047273 0.329262 Nd\n0.218011 0.547273 0.630760 Nd\n0.837251 0.666513 0.869240 Nd\n0.337251 0.468011 0.170738 Nd\n0.718011 0.087251 0.670738 Nd\n0.916513 0.587251 0.369240 Nd\n0.797273 0.968011 0.130760 Nd\n0.297273 0.166513 0.829262 Nd\n0.339159 0.165609 0.134355 Nd\n0.531254 0.665609 0.826450 Nd\n0.954804 0.589159 0.673550 Nd\n0.454804 0.781254 0.365645 Nd\n0.031254 0.204804 0.865645 Nd\n0.839159 0.704804 0.173550 Nd\n0.915609 0.281254 0.326450 Nd\n0.415609 0.089159 0.634355 Nd\n0.431406 0.776404 0.070049 Nd\n0.206356 0.276404 0.344998 Nd\n0.111357 0.681406 0.155002 Nd\n0.611357 0.456356 0.429951 Nd\n0.706356 0.361357 0.929951 Nd\n0.931406 0.861357 0.655002 Nd\n0.526404 0.956356 0.844998 Nd\n0.026404 0.181406 0.570049 Nd\n0.149138 0.856611 0.006528 Nd\n0.350083 0.356611 0.707472 Nd\n0.892610 0.399138 0.792528 Nd\n0.392610 0.600083 0.493472 Nd\n0.850083 0.142610 0.993472 Nd\n0.649138 0.642610 0.292528 Nd\n0.606611 0.100083 0.207472 Nd\n0.106611 0.899138 0.506528 Nd\n0.256418 0.868478 0.819741 Sb\n0.548737 0.368478 0.612060 Sb\n0.186677 0.506418 0.887940 Sb\n0.686677 0.798737 0.680259 Sb\n0.048737 0.436677 0.180259 Sb\n0.756418 0.936677 0.387940 Sb\n0.618478 0.298737 0.112060 Sb\n0.118478 0.006418 0.319741 Sb\n0.249291 0.249291 0.000000 S\n0.749291 0.749291 0.000000 S\n0.999291 0.499291 0.500000 S\n0.499291 0.999291 0.500000 S\n0.157921 0.974529 0.890738 S\n0.583791 0.474529 0.816607 S\n0.017183 0.407921 0.683393 S\n0.517183 0.833791 0.609262 S\n0.083791 0.267183 0.109262 S\n0.657921 0.767183 0.183393 S\n0.724529 0.333791 0.316607 S\n0.224529 0.907921 0.390738 S\n0.377315 0.576341 0.853801 S\n0.222540 0.076341 0.199027 S\n0.273513 0.627315 0.300973 S\n0.773513 0.472540 0.646199 S\n0.722540 0.523513 0.146199 S\n0.877315 0.023513 0.800973 S\n0.326341 0.972540 0.699027 S\n0.826341 0.127315 0.353801 S\n0.378706 0.966339 0.093915 S\n0.372424 0.466339 0.587633 S\n0.034792 0.628706 0.912367 S\n0.534792 0.622424 0.406085 S\n0.872424 0.284792 0.906085 S\n0.878706 0.784792 0.412367 S\n0.716339 0.122424 0.087633 S\n0.216339 0.128706 0.593915 S\n0.028423 0.837747 0.112692 S\n0.225055 0.337747 0.809324 S\n0.665731 0.278423 0.690676 S\n0.165731 0.475055 0.387308 S\n0.725055 0.915731 0.887308 S\n0.528423 0.415731 0.190676 S\n0.587747 0.975055 0.309324 S\n0.087747 0.778423 0.612692 S\n0.377379 0.728761 0.695607 S\n0.533154 0.228761 0.351383 S\n0.431771 0.627379 0.148617 S\n0.931771 0.783154 0.804393 S\n0.033154 0.681771 0.304393 S\n0.877379 0.181771 0.648617 S\n0.478761 0.283154 0.851383 S\n0.978761 0.127379 0.195607 S\n0.298925 0.808481 0.176225 S\n0.132256 0.308481 0.509557 S\n0.872700 0.548925 0.990443 S\n0.372700 0.382256 0.323775 S\n0.632256 0.122700 0.823775 S\n0.798925 0.622700 0.490443 S\n0.558481 0.882256 0.009557 S\n0.058481 0.048925 0.676225 S\n0.198767 0.710163 0.832984 S\n0.377179 0.210163 0.511396 S\n0.115783 0.448767 0.988604 S\n0.615783 0.627179 0.667016 S\n0.877179 0.365783 0.167016 S\n0.698767 0.865783 0.488604 S\n0.460163 0.127179 0.011396 S\n0.960163 0.948767 0.332984 S\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Nd",
"Sb",
"S"
],
"chemical_system": "Nd-S-Sb",
"density": 5.075294218229855,
"density_atomic": 0.04067774673538269,
"volume": 2458.3465905946327,
"volume_molar": 14.804509205426971,
"formula_full": "Nd32 Sb8 S60",
"formula_reduced": "Nd8Sb2S15",
"formula_anonymous": "A2B8C15",
"energy": -633.7351811599999,
"energy_per_atom": -6.337351811599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.55518116,
"band_gap": 1.9117000000000008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.567000Z",
"spacegroup": 110
},
{
"id": "mp-1193276",
"created_at": "2022-09-04T14:45:56.554035Z",
"structure_string": "Ti2 Zn2 O12 F12\n1.0\n-5.140453 0.000000 -3.055648\n5.056670 0.000000 -5.713906\n0.000000 -9.005114 0.000000\nTi Zn O F\n2 2 12 12\ndirect\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.176022 0.590931 0.320231 O\n0.176022 0.090931 0.179769 O\n0.823978 0.409069 0.679769 O\n0.823978 0.909069 0.820231 O\n0.913329 0.735249 0.538755 O\n0.913329 0.235249 0.961245 O\n0.086671 0.264751 0.461245 O\n0.086671 0.764751 0.038755 O\n0.259534 0.529371 0.640737 O\n0.259534 0.029371 0.859263 O\n0.740466 0.470629 0.359263 O\n0.740466 0.970629 0.140737 O\n0.550262 0.769673 0.550144 F\n0.550262 0.269673 0.949856 F\n0.449738 0.230327 0.449856 F\n0.449738 0.730327 0.050144 F\n0.324379 0.897339 0.336627 F\n0.324379 0.397339 0.163373 F\n0.675621 0.102661 0.663373 F\n0.675621 0.602661 0.836627 F\n0.231620 0.959279 0.617064 F\n0.231620 0.459278 0.882936 F\n0.768380 0.040722 0.382936 F\n0.768380 0.540721 0.117064 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"O",
"F"
],
"chemical_system": "F-O-Ti-Zn",
"density": 2.6597460422209127,
"density_atomic": 0.06936866768716066,
"volume": 403.6404465237045,
"volume_molar": 8.681355662125004,
"formula_full": "Ti2 Zn2 O12 F12",
"formula_reduced": "TiZn(OF)6",
"formula_anonymous": "ABC6D6",
"energy": -127.81850306,
"energy_per_atom": -4.564946537857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.03050306,
"band_gap": 0.0064999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0077417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.819000Z",
"spacegroup": 14
},
{
"id": "mp-1105917",
"created_at": "2022-09-04T14:45:57.570482Z",
"structure_string": "Ca1 Ti4 Pd3 O12\n1.0\n-3.787709 3.787709 3.787709\n3.787709 -3.787709 3.787709\n3.787709 3.787709 -3.787709\nCa Ti Pd O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.705853 0.821152 0.527005 O\n0.705853 0.178848 0.884702 O\n0.294147 0.821152 0.115298 O\n0.294147 0.178848 0.472995 O\n0.821152 0.527005 0.705853 O\n0.178848 0.884702 0.705853 O\n0.821152 0.115298 0.294147 O\n0.178848 0.472995 0.294147 O\n0.527005 0.705853 0.821152 O\n0.884702 0.705853 0.178848 O\n0.115298 0.294147 0.821152 O\n0.472995 0.294147 0.178848 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Pd",
"O"
],
"chemical_system": "Ca-O-Pd-Ti",
"density": 5.674537651361169,
"density_atomic": 0.09201109236101669,
"volume": 217.36509682471296,
"volume_molar": 6.545016046947254,
"formula_full": "Ca1 Ti4 Pd3 O12",
"formula_reduced": "CaTi4(PdO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -160.47476394,
"energy_per_atom": -8.023738197,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.23076394,
"band_gap": 0.5335000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.240000Z",
"spacegroup": 204
},
{
"id": "mp-568707",
"created_at": "2022-09-04T14:45:57.076953Z",
"structure_string": "Cs2 Pr18 Nb2 Br30 N12\n1.0\n6.234721 -10.798854 0.000000\n6.234721 10.798854 0.000000\n0.000000 0.000000 13.865770\nCs Pr Nb Br N\n2 18 2 30 12\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.975304 0.417921 0.250000 Pr\n0.722430 0.184166 0.065069 Pr\n0.184166 0.461736 0.565069 Pr\n0.815834 0.538264 0.434931 Pr\n0.277570 0.815834 0.934931 Pr\n0.582079 0.557383 0.250000 Pr\n0.538264 0.722430 0.934931 Pr\n0.538264 0.722430 0.565069 Pr\n0.815834 0.538264 0.065069 Pr\n0.277570 0.815834 0.565069 Pr\n0.461736 0.277570 0.434931 Pr\n0.184166 0.461736 0.934931 Pr\n0.442617 0.024696 0.250000 Pr\n0.557383 0.975304 0.750000 Pr\n0.461736 0.277570 0.065069 Pr\n0.024696 0.582079 0.750000 Pr\n0.417921 0.442617 0.750000 Pr\n0.722430 0.184166 0.434931 Pr\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.750000 Nb\n0.136121 0.612315 0.091612 Br\n0.057054 0.327109 0.750000 Br\n0.863879 0.387685 0.591612 Br\n0.755256 0.011468 0.595840 Br\n0.672891 0.729944 0.750000 Br\n0.011468 0.256213 0.095840 Br\n0.988532 0.743787 0.904160 Br\n0.612315 0.476194 0.591612 Br\n0.729944 0.057054 0.250000 Br\n0.327109 0.270056 0.250000 Br\n0.863879 0.387685 0.908388 Br\n0.988532 0.743787 0.595840 Br\n0.387685 0.523806 0.091612 Br\n0.270056 0.942946 0.750000 Br\n0.136121 0.612315 0.408388 Br\n0.942946 0.672891 0.250000 Br\n0.244744 0.988532 0.095840 Br\n0.011468 0.256213 0.404160 Br\n0.256213 0.244744 0.595840 Br\n0.523806 0.136121 0.591612 Br\n0.612315 0.476194 0.908388 Br\n0.743787 0.755256 0.095840 Br\n0.244744 0.988532 0.404160 Br\n0.387685 0.523806 0.408388 Br\n0.476194 0.863879 0.091612 Br\n0.755256 0.011468 0.904160 Br\n0.256213 0.244744 0.904160 Br\n0.476194 0.863879 0.408388 Br\n0.743787 0.755256 0.404160 Br\n0.523806 0.136121 0.908388 Br\n0.372676 0.560439 0.851169 N\n0.372676 0.560439 0.648831 N\n0.439561 0.812236 0.851169 N\n0.812236 0.372676 0.351169 N\n0.560439 0.187764 0.351169 N\n0.560439 0.187764 0.148831 N\n0.187764 0.627324 0.851169 N\n0.627324 0.439561 0.351169 N\n0.812236 0.372676 0.148831 N\n0.187764 0.627324 0.648831 N\n0.627324 0.439561 0.148831 N\n0.439561 0.812236 0.648831 N\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Cs",
"Pr",
"Nb",
"Br",
"N"
],
"chemical_system": "Br-Cs-N-Nb-Pr",
"density": 4.93879205755282,
"density_atomic": 0.03427766996062175,
"volume": 1867.104738260311,
"volume_molar": 17.568699292916488,
"formula_full": "Cs2 Pr18 Nb2 Br30 N12",
"formula_reduced": "CsPr9Nb(Br5N2)3",
"formula_anonymous": "ABC6D9E15",
"energy": -391.1574056,
"energy_per_atom": -6.1118344625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.8054056,
"band_gap": 2.3280000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.014000Z",
"spacegroup": 176
},
{
"id": "mp-28014",
"created_at": "2022-09-04T14:45:39.042419Z",
"structure_string": "H20 Br4 O8\n1.0\n12.625764 0.000000 0.000000\n0.000000 4.264668 0.000000\n0.000000 1.322732 6.850921\nH Br O\n20 4 8\ndirect\n0.602384 0.227618 0.099421 H\n0.102384 0.772382 0.400579 H\n0.397616 0.772382 0.900579 H\n0.897616 0.227618 0.599421 H\n0.486882 0.219832 0.199683 H\n0.986882 0.780168 0.300317 H\n0.513118 0.780168 0.800317 H\n0.013118 0.219832 0.699683 H\n0.647147 0.388789 0.577983 H\n0.147147 0.611211 0.922017 H\n0.352853 0.611211 0.422017 H\n0.852853 0.388789 0.077983 H\n0.901984 0.429456 0.834041 H\n0.401984 0.570544 0.665959 H\n0.098016 0.570544 0.165959 H\n0.598016 0.429456 0.334041 H\n0.808764 0.691802 0.919773 H\n0.308764 0.308198 0.580227 H\n0.191236 0.308198 0.080227 H\n0.691236 0.691802 0.419773 H\n0.831664 0.022018 0.342123 Br\n0.331664 0.977982 0.157877 Br\n0.168336 0.977982 0.657877 Br\n0.668336 0.022018 0.842123 Br\n0.558920 0.315757 0.195368 O\n0.058920 0.684243 0.304632 O\n0.441080 0.684243 0.804632 O\n0.941080 0.315757 0.695368 O\n0.627969 0.551952 0.458690 O\n0.127969 0.448048 0.041310 O\n0.372031 0.448048 0.541310 O\n0.872031 0.551952 0.958690 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 2.105666600261816,
"density_atomic": 0.08674773099456201,
"volume": 368.88572914957274,
"volume_molar": 6.942130579043632,
"formula_full": "H20 Br4 O8",
"formula_reduced": "H5BrO2",
"formula_anonymous": "AB2C5",
"energy": -149.95762708,
"energy_per_atom": -4.68617584625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.32562708,
"band_gap": 4.3685,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.670000Z",
"spacegroup": 14
},
{
"id": "mp-1221423",
"created_at": "2022-09-04T14:45:57.243385Z",
"structure_string": "Na12 Mn6 Si12 O36\n1.0\n7.463222 0.000000 0.000000\n0.000000 10.436161 0.000000\n0.000000 0.000000 10.453034\nNa Mn Si O\n12 6 12 36\ndirect\n0.272347 0.263937 0.982358 Na\n0.272347 0.736063 0.982358 Na\n0.727653 0.236063 0.482358 Na\n0.727653 0.763937 0.482358 Na\n0.769705 0.238386 0.011269 Na\n0.769705 0.761614 0.011269 Na\n0.230295 0.261614 0.511269 Na\n0.230295 0.738386 0.511269 Na\n0.751686 0.500000 0.252176 Na\n0.248314 0.000000 0.752176 Na\n0.235953 0.000000 0.247381 Na\n0.764047 0.500000 0.747381 Na\n0.748176 0.000000 0.247485 Mn\n0.251824 0.500000 0.747485 Mn\n0.015876 0.000000 0.010154 Mn\n0.984124 0.500000 0.510154 Mn\n0.518610 0.500000 0.983504 Mn\n0.481390 0.000000 0.483504 Mn\n0.500479 0.000000 0.968291 Si\n0.499521 0.500000 0.468291 Si\n0.030596 0.272891 0.241430 Si\n0.030596 0.727109 0.241430 Si\n0.969404 0.227109 0.741430 Si\n0.969404 0.772891 0.741430 Si\n0.466804 0.272384 0.254738 Si\n0.466804 0.727616 0.254738 Si\n0.533196 0.227616 0.754738 Si\n0.533196 0.772384 0.754738 Si\n0.000813 0.500000 0.028163 Si\n0.999187 0.000000 0.528163 Si\n0.693904 0.000000 0.038372 O\n0.306096 0.500000 0.538372 O\n0.959253 0.337507 0.373566 O\n0.959253 0.662493 0.373566 O\n0.040747 0.162493 0.873566 O\n0.040747 0.837507 0.873566 O\n0.806416 0.000000 0.457055 O\n0.193584 0.500000 0.957055 O\n0.510152 0.373572 0.372744 O\n0.510152 0.626428 0.372744 O\n0.489848 0.126428 0.872744 O\n0.489848 0.873572 0.872744 O\n0.544619 0.137328 0.308477 O\n0.544619 0.862672 0.308477 O\n0.455381 0.362672 0.808477 O\n0.455381 0.637328 0.808477 O\n0.953522 0.136984 0.188861 O\n0.953522 0.863016 0.188861 O\n0.046478 0.363016 0.688861 O\n0.046478 0.636984 0.688861 O\n0.309283 0.000000 0.041886 O\n0.690717 0.500000 0.541886 O\n0.248173 0.253217 0.250702 O\n0.248173 0.746783 0.250702 O\n0.751827 0.246783 0.750702 O\n0.751827 0.753217 0.750702 O\n0.534402 0.334736 0.120713 O\n0.534402 0.665264 0.120713 O\n0.465598 0.165264 0.620713 O\n0.465598 0.834736 0.620713 O\n0.989999 0.372792 0.122407 O\n0.989999 0.627208 0.122407 O\n0.010001 0.127208 0.622407 O\n0.010001 0.872792 0.622407 O\n0.190928 0.000000 0.455307 O\n0.809072 0.500000 0.955307 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Na",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-Na-O-Si",
"density": 3.0971142886832204,
"density_atomic": 0.0810651968930804,
"volume": 814.1594979045028,
"volume_molar": 7.428762268896729,
"formula_full": "Na12 Mn6 Si12 O36",
"formula_reduced": "Na2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -494.15976216,
"energy_per_atom": -7.487269123636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.41976216,
"band_gap": 2.416,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.905000Z",
"spacegroup": 31
},
{
"id": "mp-1192552",
"created_at": "2022-09-04T14:45:57.914397Z",
"structure_string": "K6 As6 O18\n1.0\n7.656156 0.000000 0.000000\n-1.900483 -7.416285 0.000000\n-3.820803 0.128663 -9.795952\nK As O\n6 6 18\ndirect\n0.095094 0.102896 0.840535 K\n0.904906 0.897104 0.159465 K\n0.239830 0.232372 0.498161 K\n0.760170 0.767628 0.501839 K\n0.698035 0.480213 0.827303 K\n0.301965 0.519787 0.172697 K\n0.531925 0.973679 0.795962 As\n0.468075 0.026321 0.204038 As\n0.273732 0.734622 0.522058 As\n0.726268 0.265378 0.477942 As\n0.181671 0.637751 0.797199 As\n0.818329 0.362249 0.202801 As\n0.417137 0.141000 0.763941 O\n0.582863 0.859000 0.236059 O\n0.765568 0.006927 0.888795 O\n0.234432 0.993073 0.111205 O\n0.500672 0.868047 0.637206 O\n0.499328 0.131953 0.362794 O\n0.415533 0.787828 0.876851 O\n0.584467 0.212172 0.123149 O\n0.112640 0.859777 0.451970 O\n0.887360 0.140223 0.548030 O\n0.341601 0.612413 0.432503 O\n0.658399 0.387587 0.567497 O\n0.199808 0.573569 0.640913 O\n0.800192 0.426431 0.359087 O\n0.004407 0.744879 0.763276 O\n0.995593 0.255121 0.236724 O\n0.183448 0.457895 0.897413 O\n0.816552 0.542105 0.102587 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"K",
"As",
"O"
],
"chemical_system": "As-K-O",
"density": 2.902151295468128,
"density_atomic": 0.053935836842195876,
"volume": 556.216455633631,
"volume_molar": 11.165379296180069,
"formula_full": "K6 As6 O18",
"formula_reduced": "KAsO3",
"formula_anonymous": "ABC3",
"energy": -181.84109514,
"energy_per_atom": -6.061369838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.47509514,
"band_gap": 3.1488,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.739000Z",
"spacegroup": 2
},
{
"id": "mp-1216121",
"created_at": "2022-09-04T14:45:53.980088Z",
"structure_string": "Y4 Fe2 Sb2 O14\n1.0\n-3.645307 3.679564 5.157672\n3.645307 -3.679564 5.157672\n3.645307 3.679564 -5.157672\nY Fe Sb O\n4 2 2 14\ndirect\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.329844 0.579844 0.750000 O\n0.912300 0.162300 0.750000 O\n0.338396 0.169557 0.759765 O\n0.909792 0.578631 0.740235 O\n0.338396 0.578631 0.168839 O\n0.909792 0.169557 0.331161 O\n0.670156 0.420156 0.250000 O\n0.087700 0.837700 0.250000 O\n0.661604 0.830443 0.240235 O\n0.090208 0.421369 0.259765 O\n0.661604 0.421369 0.831161 O\n0.090208 0.830443 0.668839 O\n0.622776 0.872776 0.750000 O\n0.377224 0.127224 0.250000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Y",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-O-Sb-Y",
"density": 5.609643132492815,
"density_atomic": 0.0795020814073324,
"volume": 276.72231481943265,
"volume_molar": 7.574821505798444,
"formula_full": "Y4 Fe2 Sb2 O14",
"formula_reduced": "Y2FeSbO7",
"formula_anonymous": "ABC2D7",
"energy": -183.42179646,
"energy_per_atom": -8.337354384545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.29179646,
"band_gap": 1.8064,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9993047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.442000Z",
"spacegroup": 74
},
{
"id": "mp-29226",
"created_at": "2022-09-04T14:45:57.091258Z",
"structure_string": "Ca9 Ga12 O27\n1.0\n7.256464 -8.496904 0.000000\n7.256464 8.496904 0.000000\n0.000000 0.000000 5.372843\nCa Ga O\n9 12 27\ndirect\n0.000000 0.000000 0.997813 Ca\n0.597646 0.402354 0.091817 Ca\n0.402354 0.597646 0.091817 Ca\n0.661347 0.079666 0.032059 Ca\n0.338653 0.920334 0.032059 Ca\n0.920334 0.338653 0.032059 Ca\n0.079666 0.661347 0.032059 Ca\n0.759685 0.759685 0.046072 Ca\n0.240315 0.240315 0.046072 Ca\n0.015363 0.202883 0.512936 Ga\n0.202883 0.015363 0.512936 Ga\n0.797117 0.984637 0.512936 Ga\n0.984637 0.797117 0.512936 Ga\n0.464962 0.134134 0.559298 Ga\n0.535038 0.865866 0.559298 Ga\n0.865866 0.535038 0.559298 Ga\n0.134134 0.464962 0.559298 Ga\n0.611852 0.611852 0.606511 Ga\n0.388148 0.388148 0.606511 Ga\n0.737695 0.262305 0.528152 Ga\n0.262305 0.737695 0.528152 Ga\n0.000000 0.500000 0.757597 O\n0.500000 0.000000 0.757597 O\n0.245110 0.415131 0.772412 O\n0.754890 0.584869 0.772412 O\n0.584869 0.754890 0.772412 O\n0.415131 0.245110 0.772412 O\n0.271394 0.728606 0.864916 O\n0.728606 0.271394 0.864916 O\n0.976044 0.797115 0.848069 O\n0.023956 0.202885 0.848069 O\n0.202885 0.023956 0.848069 O\n0.797115 0.976044 0.848069 O\n0.500000 0.500000 0.778018 O\n0.067001 0.346099 0.336739 O\n0.932999 0.653901 0.336739 O\n0.653901 0.932999 0.336739 O\n0.346099 0.067001 0.336739 O\n0.153852 0.846148 0.401965 O\n0.846148 0.153852 0.401965 O\n0.203827 0.595027 0.358489 O\n0.796173 0.404973 0.358489 O\n0.608090 0.608090 0.267717 O\n0.391910 0.391910 0.267717 O\n0.897160 0.897160 0.338873 O\n0.102840 0.102840 0.338873 O\n0.595027 0.203827 0.358489 O\n0.404973 0.796173 0.358489 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-O",
"density": 4.083633192617933,
"density_atomic": 0.07244715492405018,
"volume": 662.5518980051141,
"volume_molar": 8.312459980399918,
"formula_full": "Ca9 Ga12 O27",
"formula_reduced": "Ca3Ga4O9",
"formula_anonymous": "A3B4C9",
"energy": -319.44918508,
"energy_per_atom": -6.655191355833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.90018508,
"band_gap": 2.6392999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.995000Z",
"spacegroup": 35
},
{
"id": "mp-1518993",
"created_at": "2022-09-04T14:45:57.762312Z",
"structure_string": "Sr2 Ca2 Nd2 Sb2 O12\n1.0\n5.819299 0.000000 0.000000\n0.000000 5.819299 -0.000000\n0.000000 -0.000000 8.442571\nSr Ca Nd Sb O\n2 2 2 2 12\ndirect\n-0.000000 0.500000 0.250000 Sr\n0.500000 0.000000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.250000 Nd\n-0.000000 0.500000 0.750000 Nd\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.000000 0.263145 O\n0.500000 0.500000 0.236855 O\n-0.000000 0.000000 0.736855 O\n0.500000 0.500000 0.763145 O\n0.343893 0.193346 0.013437 O\n0.656107 0.806654 0.013437 O\n0.806654 0.343893 0.986563 O\n0.193346 0.656107 0.986563 O\n0.843893 0.306654 0.513437 O\n0.156107 0.693346 0.513437 O\n0.306654 0.156107 0.486563 O\n0.693346 0.843893 0.486563 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ca-Nd-O-Sb-Sr",
"density": 5.688397521406655,
"density_atomic": 0.06995422180882736,
"volume": 285.90125774905334,
"volume_molar": 8.6086880881292,
"formula_full": "Sr2 Ca2 Nd2 Sb2 O12",
"formula_reduced": "SrCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.04160505,
"energy_per_atom": -7.202080252499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.79760505,
"band_gap": 3.3892,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.799000Z",
"spacegroup": 118
},
{
"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
}
]
}