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=-volume&page=1735",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=1733",
"results": [
{
"id": "mp-727913",
"created_at": "2022-09-04T14:41:00.596919Z",
"structure_string": "Y12 Si12 O44\n1.0\n11.400642 0.000000 0.000000\n0.000000 7.431445 0.000000\n0.000000 6.139621 10.374077\nY Si O\n12 12 44\ndirect\n0.270588 0.595658 0.815789 Y\n0.770588 0.404342 0.684211 Y\n0.729412 0.404342 0.184211 Y\n0.229412 0.595658 0.315789 Y\n0.968410 0.251535 0.484885 Y\n0.468410 0.748465 0.015115 Y\n0.031590 0.748465 0.515115 Y\n0.531590 0.251535 0.984885 Y\n0.100418 0.804606 0.996454 Y\n0.600418 0.195394 0.503546 Y\n0.899582 0.195394 0.003546 Y\n0.399582 0.804606 0.496454 Y\n0.255780 0.122109 0.612513 Si\n0.755780 0.877891 0.887487 Si\n0.744220 0.877891 0.387487 Si\n0.244220 0.122109 0.112513 Si\n0.460178 0.287651 0.708608 Si\n0.960178 0.712349 0.791392 Si\n0.539822 0.712349 0.291392 Si\n0.039822 0.287651 0.208608 Si\n0.413701 0.283437 0.239901 Si\n0.913701 0.716563 0.260099 Si\n0.586299 0.716563 0.760099 Si\n0.086299 0.283437 0.739901 Si\n0.182297 0.284311 0.484091 O\n0.682297 0.715689 0.015909 O\n0.817703 0.715689 0.515909 O\n0.317703 0.284311 0.984091 O\n0.275382 0.896012 0.625150 O\n0.775382 0.103988 0.874850 O\n0.724618 0.103988 0.374850 O\n0.224618 0.896012 0.125150 O\n0.476406 0.105145 0.861506 O\n0.976406 0.894855 0.638494 O\n0.523594 0.894855 0.138494 O\n0.023594 0.105145 0.361506 O\n0.388735 0.199422 0.624480 O\n0.888735 0.800578 0.875520 O\n0.611265 0.800578 0.375520 O\n0.111265 0.199422 0.124480 O\n0.176806 0.112562 0.732233 O\n0.676806 0.887438 0.767767 O\n0.823194 0.887438 0.267767 O\n0.323194 0.112562 0.232233 O\n0.085858 0.655134 0.868935 O\n0.585858 0.344866 0.631065 O\n0.914142 0.344866 0.131065 O\n0.414142 0.655134 0.368935 O\n0.477485 0.649307 0.862797 O\n0.977485 0.350693 0.637203 O\n0.522515 0.350693 0.137203 O\n0.022515 0.649307 0.362797 O\n0.104913 0.494991 0.193191 O\n0.604913 0.505009 0.306809 O\n0.895087 0.505009 0.806809 O\n0.395087 0.494991 0.693191 O\n0.355012 0.512202 0.195557 O\n0.855012 0.487798 0.304443 O\n0.644988 0.487798 0.804443 O\n0.144988 0.512202 0.695557 O\n0.450019 0.150254 0.391219 O\n0.950019 0.849746 0.108781 O\n0.549981 0.849746 0.608781 O\n0.049981 0.150254 0.891219 O\n0.284946 0.743020 0.950788 O\n0.784946 0.256980 0.549212 O\n0.715054 0.256980 0.049212 O\n0.215054 0.743020 0.450788 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 3.982362921740687,
"density_atomic": 0.07736719817648245,
"volume": 878.925456818083,
"volume_molar": 7.783842380155585,
"formula_full": "Y12 Si12 O44",
"formula_reduced": "Y3Si3O11",
"formula_anonymous": "A3B3C11",
"energy": -598.34492054,
"energy_per_atom": -8.799190007941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.11692054,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9982471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.354000Z",
"spacegroup": 14
},
{
"id": "mp-582994",
"created_at": "2022-09-04T14:45:58.723400Z",
"structure_string": "K6 Ag6 C12 N12\n1.0\n3.787105 -6.559459 0.000000\n3.787105 6.559459 0.000000\n0.000000 0.000000 17.690361\nK Ag C N\n6 6 12 12\ndirect\n0.333333 0.666667 0.996706 K\n0.666667 0.333333 0.003294 K\n0.666667 0.333333 0.496706 K\n0.333333 0.666667 0.503294 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.166790 0.833210 0.250000 Ag\n0.333581 0.166790 0.750000 Ag\n0.833210 0.166790 0.750000 Ag\n0.833210 0.666419 0.750000 Ag\n0.666419 0.833210 0.250000 Ag\n0.166790 0.333581 0.250000 Ag\n0.946462 0.667871 0.855545 C\n0.946462 0.278591 0.644455 C\n0.667871 0.721409 0.144455 C\n0.053538 0.332129 0.144455 C\n0.721409 0.667871 0.644455 C\n0.721409 0.053538 0.855545 C\n0.332129 0.278591 0.855545 C\n0.667871 0.946462 0.355545 C\n0.278591 0.946462 0.144455 C\n0.332129 0.053538 0.644455 C\n0.278591 0.332129 0.355545 C\n0.053538 0.721409 0.355545 C\n0.669836 0.006432 0.416970 N\n0.006432 0.669836 0.916970 N\n0.336596 0.006432 0.083030 N\n0.669836 0.663404 0.083030 N\n0.993568 0.330164 0.083030 N\n0.993568 0.663404 0.416970 N\n0.336596 0.330164 0.416970 N\n0.330164 0.993568 0.583030 N\n0.663404 0.993568 0.916970 N\n0.006432 0.336596 0.583030 N\n0.663404 0.669836 0.583030 N\n0.330164 0.336596 0.916970 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Ag",
"C",
"N"
],
"chemical_system": "Ag-C-K-N",
"density": 2.2558706920029215,
"density_atomic": 0.04096004653726868,
"volume": 878.9052514196819,
"volume_molar": 14.70247538542365,
"formula_full": "K6 Ag6 C12 N12",
"formula_reduced": "KAg(CN)2",
"formula_anonymous": "ABC2D2",
"energy": -239.16062485,
"energy_per_atom": -6.643350690277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.82862485,
"band_gap": 3.2435,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0342454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.593000Z",
"spacegroup": 163
},
{
"id": "mp-17905",
"created_at": "2022-09-04T14:40:32.715080Z",
"structure_string": "Cs4 Hg12 S14\n1.0\n14.359707 0.000000 0.000000\n0.000000 14.359707 0.000000\n0.000000 0.000000 4.262292\nCs Hg S\n4 12 14\ndirect\n0.170356 0.829644 0.721983 Cs\n0.670356 0.670356 0.221983 Cs\n0.329644 0.329644 0.221983 Cs\n0.829644 0.170356 0.721983 Cs\n0.902073 0.902073 0.315002 Hg\n0.402073 0.597927 0.815002 Hg\n0.597927 0.402073 0.815002 Hg\n0.097927 0.097927 0.315002 Hg\n0.154488 0.571631 0.223332 Hg\n0.845512 0.428369 0.223332 Hg\n0.928369 0.654488 0.723332 Hg\n0.071631 0.345512 0.723332 Hg\n0.428369 0.845512 0.223332 Hg\n0.345512 0.071631 0.723332 Hg\n0.654488 0.928369 0.723332 Hg\n0.571631 0.154488 0.223332 Hg\n0.818494 0.818494 0.711545 S\n0.318494 0.681506 0.211545 S\n0.681506 0.318494 0.211545 S\n0.181506 0.181506 0.711545 S\n0.500000 0.500000 0.496828 S\n0.000000 0.000000 0.996828 S\n0.024424 0.690723 0.223486 S\n0.975576 0.309277 0.223486 S\n0.809277 0.524424 0.723486 S\n0.190723 0.475576 0.723486 S\n0.309277 0.975576 0.223486 S\n0.475576 0.190723 0.723486 S\n0.690723 0.024424 0.223486 S\n0.524424 0.809277 0.723486 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"S"
],
"chemical_system": "Cs-Hg-S",
"density": 6.400418612023478,
"density_atomic": 0.0341339775691328,
"volume": 878.8896617524254,
"volume_molar": 17.642657518606313,
"formula_full": "Cs4 Hg12 S14",
"formula_reduced": "Cs2Hg6S7",
"formula_anonymous": "A2B6C7",
"energy": -84.0809821,
"energy_per_atom": -2.8026994033333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.0389821,
"band_gap": 0.6230999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0071676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.915000Z",
"spacegroup": 102
},
{
"id": "mp-1215140",
"created_at": "2022-09-04T14:40:00.396456Z",
"structure_string": "Cr1 Ga1 Mo6 H38 O40\n1.0\n6.882912 0.000000 0.000000\n-2.435690 11.186741 0.000000\n-1.381808 -2.774726 11.413982\nCr Ga Mo H O\n1 1 6 38 40\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ga\n0.977733 0.071923 0.291078 Mo\n0.022267 0.928077 0.708922 Mo\n0.338246 0.244939 0.179564 Mo\n0.661754 0.755061 0.820436 Mo\n0.371732 0.167174 0.894951 Mo\n0.628268 0.832826 0.105049 Mo\n0.683585 0.478951 0.125808 H\n0.316415 0.521049 0.874192 H\n0.035308 0.233793 0.978494 H\n0.964692 0.766207 0.021506 H\n0.357656 0.598187 0.446365 H\n0.642344 0.401813 0.553635 H\n0.224013 0.814817 0.376051 H\n0.775987 0.185183 0.623949 H\n0.463653 0.565448 0.275926 H\n0.536347 0.434552 0.724074 H\n0.702379 0.088822 0.085275 H\n0.297621 0.911178 0.914725 H\n0.169370 0.713326 0.139052 H\n0.830630 0.286674 0.860949 H\n0.146207 0.631687 0.008230 H\n0.853793 0.368313 0.991770 H\n0.449595 0.081426 0.633564 H\n0.550405 0.918574 0.366436 H\n0.026730 0.351624 0.301917 H\n0.973270 0.648376 0.698083 H\n0.010716 0.811371 0.303430 H\n0.989284 0.188629 0.696570 H\n0.404971 0.110012 0.510843 H\n0.595029 0.889988 0.489157 H\n0.282351 0.982907 0.161751 H\n0.717649 0.017093 0.838249 H\n0.074367 0.543940 0.739372 H\n0.925633 0.456060 0.260628 H\n0.647200 0.340233 0.414925 H\n0.352800 0.659767 0.585075 H\n0.022169 0.307525 0.581558 H\n0.977831 0.692475 0.418442 H\n0.098007 0.451609 0.886149 H\n0.901993 0.548391 0.113851 H\n0.480733 0.293388 0.646100 H\n0.519267 0.706612 0.353900 H\n0.249865 0.380234 0.575105 H\n0.750135 0.619766 0.424895 H\n0.789809 0.033568 0.100475 O\n0.210191 0.966432 0.899525 O\n0.514774 0.619031 0.354912 O\n0.485226 0.380969 0.645088 O\n0.187761 0.037079 0.151943 O\n0.812239 0.962921 0.848057 O\n0.822640 0.471063 0.128840 O\n0.177360 0.528937 0.871160 O\n0.106268 0.360980 0.535904 O\n0.893732 0.639020 0.464096 O\n0.090840 0.229247 0.249763 O\n0.909160 0.770753 0.750237 O\n0.510061 0.250185 0.301842 O\n0.489939 0.749815 0.698158 O\n0.487286 0.179799 0.058574 O\n0.512714 0.820201 0.941426 O\n0.434593 0.887920 0.167963 O\n0.565407 0.112080 0.832037 O\n0.373027 0.397863 0.169023 O\n0.626973 0.602137 0.830977 O\n0.006818 0.566757 0.670053 O\n0.993182 0.433243 0.329947 O\n0.582642 0.679400 0.110786 O\n0.417358 0.320600 0.889214 O\n0.788565 0.113112 0.362349 O\n0.211435 0.886888 0.637651 O\n0.092757 0.760083 0.334868 O\n0.907243 0.239917 0.665132 O\n0.167980 0.066863 0.399507 O\n0.832020 0.933137 0.600493 O\n0.495528 0.140646 0.587366 O\n0.504472 0.859354 0.412634 O\n0.143145 0.106722 0.765060 O\n0.856855 0.893278 0.234940 O\n0.278643 0.595486 0.512690 O\n0.721357 0.404514 0.487310 O\n0.072148 0.666779 0.069063 O\n0.927852 0.333221 0.930937 O\n0.118708 0.177402 0.002757 O\n0.881292 0.822598 0.997243 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"Cr",
"Ga",
"Mo",
"H",
"O"
],
"chemical_system": "Cr-Ga-H-Mo-O",
"density": 2.5992012394508737,
"density_atomic": 0.09785555122271326,
"volume": 878.8464111174362,
"volume_molar": 6.154112551360501,
"formula_full": "Cr1 Ga1 Mo6 H38 O40",
"formula_reduced": "CrGaMo6(H19O20)2",
"formula_anonymous": "ABC6D38E40",
"energy": -534.51558977,
"energy_per_atom": -6.215297555465116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.82458976999993,
"band_gap": 3.4204,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9989117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.206000Z",
"spacegroup": 2
},
{
"id": "mp-677659",
"created_at": "2022-09-04T14:40:03.354747Z",
"structure_string": "Sr7 La7 Cu7 Ru7 O42\n1.0\n5.562907 0.000000 0.000000\n2.678944 4.888215 0.000000\n2.281669 1.350873 32.318708\nSr La Cu Ru O\n7 7 7 7 42\ndirect\n0.676041 0.677678 0.968420 Sr\n0.394566 0.393202 0.820425 Sr\n0.110456 0.111716 0.680130 Sr\n0.034343 0.035614 0.893741 Sr\n0.826888 0.826027 0.536215 Sr\n0.542340 0.540623 0.393452 Sr\n0.252714 0.254884 0.251736 Sr\n0.755053 0.758612 0.751911 La\n0.474424 0.475250 0.607781 La\n0.187626 0.188010 0.465750 La\n0.973320 0.964506 0.101528 La\n0.902961 0.905375 0.323012 La\n0.614492 0.607972 0.179359 La\n0.314535 0.328477 0.033419 La\n0.009533 0.987487 0.000744 Cu\n0.082593 0.071362 0.787056 Cu\n0.795392 0.792688 0.643995 Cu\n0.507173 0.510211 0.501021 Cu\n0.224537 0.223510 0.358264 Cu\n0.932045 0.935811 0.214878 Cu\n0.647047 0.637964 0.070978 Cu\n0.713442 0.714493 0.857760 Ru\n0.431645 0.432651 0.714203 Ru\n0.358334 0.356758 0.928514 Ru\n0.861660 0.860450 0.428927 Ru\n0.146890 0.146762 0.572224 Ru\n0.573683 0.577208 0.285700 Ru\n0.290083 0.285175 0.143348 Ru\n0.173692 0.710667 0.954576 O\n0.592764 0.477858 0.893019 O\n0.077669 0.513156 0.884669 O\n0.623371 0.208613 0.972909 O\n0.860982 0.454448 0.812684 O\n0.129792 0.245509 0.964507 O\n0.330090 0.172164 0.747369 O\n0.557112 0.994029 0.902082 O\n0.777640 0.239460 0.741716 O\n0.358667 0.898021 0.832370 O\n0.569308 0.174401 0.667679 O\n0.825374 0.945649 0.822119 O\n0.045228 0.883389 0.604598 O\n0.262042 0.702374 0.757140 O\n0.500554 0.942024 0.597710 O\n0.052610 0.616457 0.691490 O\n0.282513 0.886001 0.525350 O\n0.537100 0.663716 0.677860 O\n0.760869 0.598828 0.461594 O\n0.977725 0.411201 0.615268 O\n0.213482 0.657725 0.454719 O\n0.773112 0.327757 0.547952 O\n0.996627 0.601473 0.382121 O\n0.254925 0.372604 0.535371 O\n0.471715 0.314056 0.318313 O\n0.693477 0.127440 0.471802 O\n0.922072 0.374463 0.312299 O\n0.485613 0.041130 0.405480 O\n0.709922 0.310743 0.239100 O\n0.967238 0.088092 0.391968 O\n0.194119 0.025390 0.174836 O\n0.407034 0.843189 0.328681 O\n0.662716 0.088539 0.164344 O\n0.195830 0.757661 0.262528 O\n0.428368 0.034442 0.095710 O\n0.677083 0.798498 0.247326 O\n0.883618 0.761547 0.037938 O\n0.135997 0.546909 0.187019 O\n0.349540 0.799450 0.030940 O\n0.916175 0.473517 0.118926 O\n0.386908 0.536284 0.108423 O\n0.845515 0.280650 0.043008 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Sr",
"La",
"Cu",
"Ru",
"O"
],
"chemical_system": "Cu-La-O-Ru-Sr",
"density": 6.44307134996113,
"density_atomic": 0.07965113163876579,
"volume": 878.8324605036919,
"volume_molar": 7.560646830871962,
"formula_full": "Sr7 La7 Cu7 Ru7 O42",
"formula_reduced": "SrLaCuRuO6",
"formula_anonymous": "ABCDE6",
"energy": -510.87504793,
"energy_per_atom": -7.298214970428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.02104793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0461322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.487000Z",
"spacegroup": 1
},
{
"id": "mp-29939",
"created_at": "2022-09-04T14:47:15.268266Z",
"structure_string": "Nb27 As21 Pd3\n1.0\n8.397109 -14.544219 0.000000\n8.397109 14.544219 0.000000\n0.000000 0.000000 3.597941\nNb As Pd\n27 21 3\ndirect\n0.466633 0.754546 0.000000 Nb\n0.245454 0.712087 0.000000 Nb\n0.029460 0.674538 0.000000 Nb\n0.325462 0.354922 0.000000 Nb\n0.504964 0.577186 0.000000 Nb\n0.645078 0.970540 0.000000 Nb\n0.314140 0.202458 0.500000 Nb\n0.888318 0.685860 0.500000 Nb\n0.797542 0.111682 0.500000 Nb\n0.873458 0.004948 0.000000 Nb\n0.995052 0.868510 0.000000 Nb\n0.131490 0.126542 0.000000 Nb\n0.682570 0.799128 0.000000 Nb\n0.200872 0.883442 0.000000 Nb\n0.116558 0.317430 0.000000 Nb\n0.355955 0.029951 0.500000 Nb\n0.422814 0.927777 0.000000 Nb\n0.072223 0.495036 0.000000 Nb\n0.927731 0.505416 0.500000 Nb\n0.494584 0.422315 0.500000 Nb\n0.577685 0.072269 0.500000 Nb\n0.753972 0.287594 0.500000 Nb\n0.712406 0.466377 0.500000 Nb\n0.533623 0.246028 0.500000 Nb\n0.970049 0.326004 0.500000 Nb\n0.673996 0.644045 0.500000 Nb\n0.287913 0.533367 0.000000 Nb\n0.000000 0.000000 0.500000 As\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.000000 As\n0.884727 0.373520 0.000000 As\n0.626480 0.511206 0.000000 As\n0.488794 0.115273 0.000000 As\n0.710452 0.157158 0.000000 As\n0.842842 0.553294 0.000000 As\n0.446706 0.289548 0.000000 As\n0.927091 0.195182 0.000000 As\n0.804818 0.731909 0.000000 As\n0.268091 0.072909 0.000000 As\n0.512182 0.885611 0.500000 As\n0.114389 0.626571 0.500000 As\n0.373429 0.487818 0.500000 As\n0.736954 0.930481 0.500000 As\n0.069519 0.806473 0.500000 As\n0.193527 0.263046 0.500000 As\n0.552787 0.709622 0.500000 As\n0.290378 0.843165 0.500000 As\n0.156835 0.447213 0.500000 As\n0.844831 0.850451 0.500000 Pd\n0.149549 0.994379 0.500000 Pd\n0.005621 0.155169 0.500000 Pd\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Nb",
"As",
"Pd"
],
"chemical_system": "As-Nb-Pd",
"density": 8.315812903906597,
"density_atomic": 0.05803178738215441,
"volume": 878.8286954553328,
"volume_molar": 10.377313937174875,
"formula_full": "Nb27 As21 Pd3",
"formula_reduced": "Nb9As7Pd",
"formula_anonymous": "AB7C9",
"energy": -415.98360893,
"energy_per_atom": -8.156541351568627,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.98360893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.808000Z",
"spacegroup": 174
},
{
"id": "mp-725881",
"created_at": "2022-09-04T14:46:42.106157Z",
"structure_string": "Pb8 N4 Cl20\n1.0\n8.006341 0.000000 0.000000\n0.000000 8.770171 0.000000\n0.000000 0.121050 12.514976\nPb N Cl\n8 4 20\ndirect\n0.524964 0.496475 0.674596 Pb\n0.024964 0.503525 0.825404 Pb\n0.475036 0.503525 0.325404 Pb\n0.975036 0.496475 0.174596 Pb\n0.570683 0.236530 0.995922 Pb\n0.070683 0.763470 0.504078 Pb\n0.429317 0.763470 0.004078 Pb\n0.929317 0.236530 0.495922 Pb\n0.442816 0.006893 0.336013 N\n0.942816 0.993107 0.163987 N\n0.557184 0.993107 0.663987 N\n0.057184 0.006893 0.836013 N\n0.174440 0.043713 0.579040 Cl\n0.674440 0.956287 0.920960 Cl\n0.825560 0.956287 0.420960 Cl\n0.325560 0.043713 0.079040 Cl\n0.168741 0.459860 0.592120 Cl\n0.668741 0.540140 0.907880 Cl\n0.831259 0.540140 0.407880 Cl\n0.331259 0.459860 0.092120 Cl\n0.350003 0.284684 0.819215 Cl\n0.850003 0.715316 0.680785 Cl\n0.649997 0.715316 0.180785 Cl\n0.149997 0.284684 0.319215 Cl\n0.953623 0.279740 0.998176 Cl\n0.453623 0.720260 0.501824 Cl\n0.046377 0.720260 0.001824 Cl\n0.546377 0.279740 0.498176 Cl\n0.817280 0.278363 0.712009 Cl\n0.317280 0.721637 0.787991 Cl\n0.182720 0.721637 0.287991 Cl\n0.682720 0.278363 0.212009 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Pb",
"N",
"Cl"
],
"chemical_system": "Cl-N-Pb",
"density": 4.577983308035189,
"density_atomic": 0.036414790240251536,
"volume": 878.7638151661905,
"volume_molar": 16.537623092891945,
"formula_full": "Pb8 N4 Cl20",
"formula_reduced": "Pb2NCl5",
"formula_anonymous": "AB2C5",
"energy": -116.17868459,
"energy_per_atom": -3.6305838934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.89868459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7438292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.965000Z",
"spacegroup": 14
},
{
"id": "mp-21706",
"created_at": "2022-09-04T14:42:51.895800Z",
"structure_string": "Gd4 Al12 Pb8 O32\n1.0\n9.578349 0.000000 0.000000\n0.000000 9.578349 0.000000\n0.000000 0.000000 9.578349\nGd Al Pb O\n4 12 8 32\ndirect\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.500000 0.000000 0.250000 Al\n0.750000 0.500000 0.000000 Al\n0.250000 0.500000 0.000000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.750000 0.000000 0.500000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.366504 0.366504 0.366504 Pb\n0.866504 0.133496 0.866504 Pb\n0.133496 0.866504 0.866504 Pb\n0.866504 0.866504 0.133496 Pb\n0.366504 0.633496 0.633496 Pb\n0.633496 0.633496 0.366504 Pb\n0.633496 0.366504 0.633496 Pb\n0.133496 0.133496 0.133496 Pb\n0.514161 0.157590 0.157590 O\n0.514161 0.842410 0.842410 O\n0.157590 0.157590 0.514161 O\n0.842410 0.157590 0.485839 O\n0.157590 0.514161 0.157590 O\n0.842410 0.485839 0.157590 O\n0.014161 0.657590 0.342410 O\n0.014161 0.342410 0.657590 O\n0.985839 0.657590 0.657590 O\n0.342410 0.657590 0.014161 O\n0.657590 0.985839 0.657590 O\n0.657590 0.014161 0.342410 O\n0.657590 0.342410 0.014161 O\n0.342410 0.014161 0.657590 O\n0.657590 0.657590 0.985839 O\n0.342410 0.342410 0.985839 O\n0.342410 0.985839 0.342410 O\n0.842410 0.514161 0.842410 O\n0.157590 0.485839 0.842410 O\n0.157590 0.842410 0.485839 O\n0.842410 0.842410 0.514161 O\n0.485839 0.842410 0.157590 O\n0.485839 0.157590 0.842410 O\n0.985839 0.342410 0.342410 O\n0.611579 0.611579 0.611579 O\n0.111579 0.888421 0.111579 O\n0.111579 0.111579 0.888421 O\n0.888421 0.111579 0.111579 O\n0.388421 0.388421 0.611579 O\n0.611579 0.388421 0.388421 O\n0.388421 0.611579 0.388421 O\n0.888421 0.888421 0.888421 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Gd",
"Al",
"Pb",
"O"
],
"chemical_system": "Al-Gd-O-Pb",
"density": 5.900108502162565,
"density_atomic": 0.06372591144457053,
"volume": 878.7634218258203,
"volume_molar": 9.450066108882762,
"formula_full": "Gd4 Al12 Pb8 O32",
"formula_reduced": "GdAl3(PbO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -456.25235349,
"energy_per_atom": -8.147363455178573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.26835349,
"band_gap": 2.8685,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9984155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.296000Z",
"spacegroup": 224
},
{
"id": "mp-20921",
"created_at": "2022-09-04T14:42:08.693473Z",
"structure_string": "Ba12 Mn4 Nb8 O36\n1.0\n5.909987 0.000000 7.262774\n-2.954993 5.118199 7.262774\n-5.909987 -10.236397 0.000000\nBa Mn Nb O\n12 4 8 36\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.750000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.250000 Ba\n0.166845 0.500179 0.416756 Ba\n0.666845 0.000179 0.666756 Ba\n0.166845 0.500179 0.916756 Ba\n0.666845 0.000179 0.166756 Ba\n0.333155 0.999821 0.333244 Ba\n0.833155 0.499821 0.583244 Ba\n0.333155 0.999821 0.833244 Ba\n0.833155 0.499821 0.083244 Ba\n0.250000 0.250000 0.625000 Mn\n0.750000 0.750000 0.875000 Mn\n0.250000 0.250000 0.125000 Mn\n0.750000 0.750000 0.375000 Mn\n0.920924 0.254257 0.293795 Nb\n0.420924 0.754257 0.543795 Nb\n0.920924 0.254257 0.793795 Nb\n0.420924 0.754257 0.043795 Nb\n0.579076 0.245743 0.456205 Nb\n0.079076 0.745743 0.706205 Nb\n0.579076 0.245743 0.956205 Nb\n0.079076 0.745743 0.206205 Nb\n0.250000 0.750000 0.375000 O\n0.750000 0.250000 0.625000 O\n0.250000 0.750000 0.875000 O\n0.750000 0.250000 0.125000 O\n0.750000 0.250000 0.375000 O\n0.250000 0.750000 0.625000 O\n0.750000 0.250000 0.875000 O\n0.250000 0.750000 0.125000 O\n0.000000 0.000000 0.250000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.750000 O\n0.500000 0.500000 0.000000 O\n0.425895 0.252439 0.539492 O\n0.925895 0.752439 0.789492 O\n0.425895 0.252439 0.039492 O\n0.925895 0.752439 0.289492 O\n0.665711 0.012622 0.419583 O\n0.165711 0.512622 0.669583 O\n0.665711 0.012622 0.919583 O\n0.165711 0.512622 0.169583 O\n0.425895 0.252439 0.299675 O\n0.925895 0.752439 0.549675 O\n0.425895 0.252439 0.799675 O\n0.925895 0.752439 0.049675 O\n0.834289 0.487378 0.330417 O\n0.334289 0.987378 0.580417 O\n0.834289 0.487378 0.830417 O\n0.334289 0.987378 0.080417 O\n0.074105 0.247561 0.210508 O\n0.574105 0.747561 0.460508 O\n0.074105 0.247561 0.710508 O\n0.574105 0.747561 0.960508 O\n0.074105 0.247561 0.450325 O\n0.574105 0.747561 0.700325 O\n0.074105 0.247561 0.950325 O\n0.574105 0.747561 0.200325 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Nb",
"O"
],
"chemical_system": "Ba-Mn-Nb-O",
"density": 6.022157852216238,
"density_atomic": 0.06827867518245172,
"volume": 878.7516723145294,
"volume_molar": 8.819943772939153,
"formula_full": "Ba12 Mn4 Nb8 O36",
"formula_reduced": "Ba3MnNb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -506.26075598,
"energy_per_atom": -8.437679266333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.85675598,
"band_gap": 1.7737999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.981000Z",
"spacegroup": 164
},
{
"id": "mp-554950",
"created_at": "2022-09-04T14:40:32.818648Z",
"structure_string": "Hg12 Sb4 As4 S12\n1.0\n4.579622 0.000000 0.000000\n0.000000 11.977387 0.000000\n0.000000 11.511212 16.020414\nHg Sb As S\n12 4 4 12\ndirect\n0.732095 0.942380 0.423902 Hg\n0.876315 0.701034 0.179366 Hg\n0.623685 0.701034 0.679366 Hg\n0.778722 0.206449 0.687713 Hg\n0.232095 0.057620 0.076098 Hg\n0.221278 0.793551 0.312287 Hg\n0.376315 0.298966 0.320634 Hg\n0.767905 0.942380 0.923902 Hg\n0.267905 0.057620 0.576098 Hg\n0.123685 0.298966 0.820634 Hg\n0.721278 0.206449 0.187713 Hg\n0.278722 0.793551 0.812287 Hg\n0.691774 0.403768 0.950349 Sb\n0.808226 0.403768 0.450349 Sb\n0.308226 0.596232 0.049651 Sb\n0.191774 0.596232 0.549651 Sb\n0.362550 0.098397 0.308237 As\n0.137450 0.098397 0.808237 As\n0.637450 0.901603 0.691763 As\n0.862550 0.901603 0.191763 As\n0.603477 0.183846 0.965489 S\n0.442291 0.310032 0.569253 S\n0.103477 0.816154 0.534511 S\n0.543672 0.510870 0.665587 S\n0.896523 0.183846 0.465489 S\n0.557709 0.689968 0.430747 S\n0.043672 0.489130 0.834413 S\n0.942291 0.689968 0.930747 S\n0.057709 0.310032 0.069253 S\n0.956328 0.510870 0.165587 S\n0.456328 0.489130 0.334413 S\n0.396523 0.816154 0.034511 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hg",
"Sb",
"As",
"S"
],
"chemical_system": "As-Hg-S-Sb",
"density": 6.762311221567216,
"density_atomic": 0.036415353327920556,
"volume": 878.7502269122514,
"volume_molar": 16.537367372960993,
"formula_full": "Hg12 Sb4 As4 S12",
"formula_reduced": "Hg3SbAsS3",
"formula_anonymous": "ABC3D3",
"energy": -98.43082887,
"energy_per_atom": -3.0759634021875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.39482887,
"band_gap": 1.6107999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.958000Z",
"spacegroup": 14
},
{
"id": "mp-13360",
"created_at": "2022-09-04T14:42:16.251341Z",
"structure_string": "Y20 Ge16\n1.0\n7.680365 0.000000 0.000000\n0.000000 7.747273 0.000000\n0.000000 0.000000 14.768305\nY Ge\n20 16\ndirect\n0.785074 0.501608 0.750000 Y\n0.285074 0.998392 0.750000 Y\n0.714926 0.001608 0.250000 Y\n0.214926 0.498392 0.250000 Y\n0.379122 0.160635 0.116991 Y\n0.879122 0.339365 0.383009 Y\n0.120878 0.660635 0.883009 Y\n0.620878 0.839365 0.616991 Y\n0.620878 0.839365 0.883009 Y\n0.120878 0.660635 0.616991 Y\n0.879122 0.339365 0.116991 Y\n0.379122 0.160635 0.383009 Y\n0.029431 0.824056 0.101496 Y\n0.529431 0.675944 0.398504 Y\n0.470569 0.324056 0.898504 Y\n0.970569 0.175944 0.601496 Y\n0.970569 0.175944 0.898504 Y\n0.470569 0.324056 0.601496 Y\n0.529431 0.675944 0.101496 Y\n0.029431 0.824056 0.398504 Y\n0.335239 0.862541 0.250000 Ge\n0.835239 0.637459 0.250000 Ge\n0.164761 0.362541 0.750000 Ge\n0.664761 0.137459 0.750000 Ge\n0.084441 0.117157 0.250000 Ge\n0.584441 0.382843 0.250000 Ge\n0.415559 0.617157 0.750000 Ge\n0.915559 0.882843 0.750000 Ge\n0.220614 0.468354 0.044281 Ge\n0.720614 0.031646 0.455719 Ge\n0.279386 0.968354 0.955719 Ge\n0.779386 0.531646 0.544281 Ge\n0.779386 0.531646 0.955719 Ge\n0.279386 0.968354 0.544281 Ge\n0.720614 0.031646 0.044281 Ge\n0.220614 0.468354 0.455719 Ge\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Y",
"Ge"
],
"chemical_system": "Ge-Y",
"density": 5.556326882150853,
"density_atomic": 0.04096765711646986,
"volume": 878.7419768148577,
"volume_molar": 14.699744100277025,
"formula_full": "Y20 Ge16",
"formula_reduced": "Y5Ge4",
"formula_anonymous": "A4B5",
"energy": -234.99551131,
"energy_per_atom": -6.527653091944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.99551131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0513524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.754000Z",
"spacegroup": 62
},
{
"id": "mp-560086",
"created_at": "2022-09-04T14:47:06.279655Z",
"structure_string": "Nd8 Ge6 S24\n1.0\n6.226749 -9.740063 0.000000\n6.226749 9.740063 0.000000\n-9.008941 0.000000 7.244323\nNd Ge S\n8 6 24\ndirect\n0.935902 0.474739 0.712639 Nd\n0.212639 0.974739 0.435902 Nd\n0.999147 0.999147 0.999147 Nd\n0.435902 0.212639 0.974739 Nd\n0.474739 0.712639 0.935902 Nd\n0.712639 0.935902 0.474739 Nd\n0.974739 0.435902 0.212639 Nd\n0.499147 0.499147 0.499147 Nd\n0.644027 0.469380 0.855812 Ge\n0.855812 0.644027 0.469380 Ge\n0.144027 0.355812 0.969380 Ge\n0.469380 0.855812 0.644027 Ge\n0.355812 0.969380 0.144027 Ge\n0.969380 0.144027 0.355812 Ge\n0.297369 0.612088 0.586102 S\n0.631713 0.086431 0.353038 S\n0.688219 0.872398 0.685942 S\n0.812711 0.885735 0.281558 S\n0.853038 0.586431 0.131713 S\n0.086102 0.112088 0.797369 S\n0.586431 0.131713 0.853038 S\n0.086431 0.353038 0.631713 S\n0.885735 0.281558 0.812711 S\n0.797369 0.086102 0.112088 S\n0.131713 0.853038 0.586431 S\n0.353038 0.631713 0.086431 S\n0.872398 0.685942 0.688219 S\n0.586102 0.297369 0.612088 S\n0.188219 0.185942 0.372398 S\n0.112088 0.797369 0.086102 S\n0.685942 0.688219 0.872398 S\n0.612088 0.586102 0.297369 S\n0.385735 0.312711 0.781558 S\n0.781558 0.385735 0.312711 S\n0.312711 0.781558 0.385735 S\n0.281558 0.812711 0.885735 S\n0.372398 0.188219 0.185942 S\n0.185942 0.372398 0.188219 S\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"S"
],
"chemical_system": "Ge-Nd-S",
"density": 4.458491723752565,
"density_atomic": 0.04324467818006603,
"volume": 878.7208414818633,
"volume_molar": 13.925738410919546,
"formula_full": "Nd8 Ge6 S24",
"formula_reduced": "Nd4(GeS4)3",
"formula_anonymous": "A3B4C12",
"energy": -224.37506269,
"energy_per_atom": -5.904606912894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.30306269,
"band_gap": 1.9952999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.981000Z",
"spacegroup": 161
}
]
}