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=-formation_energy&page=11479",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=11477",
"results": [
{
"id": "mp-27692",
"created_at": "2022-09-04T14:45:34.756366Z",
"structure_string": "Ba8 B32 O56\n1.0\n8.365108 0.000000 0.000000\n0.000000 10.737862 0.000000\n0.000000 3.419822 12.725994\nBa B O\n8 32 56\ndirect\n0.618216 0.107643 0.296112 Ba\n0.118216 0.892357 0.203888 Ba\n0.381784 0.892357 0.703888 Ba\n0.881784 0.107643 0.796112 Ba\n0.237391 0.461625 0.393634 Ba\n0.737391 0.538375 0.106366 Ba\n0.762609 0.538375 0.606366 Ba\n0.262609 0.461625 0.893634 Ba\n0.716022 0.010271 0.552195 B\n0.091656 0.137905 0.493050 B\n0.591656 0.862095 0.006950 B\n0.908344 0.862095 0.506950 B\n0.408344 0.137905 0.993050 B\n0.825196 0.397111 0.393714 B\n0.325196 0.602889 0.106286 B\n0.174804 0.602889 0.606286 B\n0.674804 0.397111 0.893714 B\n0.216022 0.989729 0.947805 B\n0.283978 0.989729 0.447805 B\n0.783978 0.010271 0.052195 B\n0.306506 0.182951 0.805814 B\n0.806506 0.817049 0.694186 B\n0.693494 0.817049 0.194186 B\n0.193494 0.182951 0.305814 B\n0.637014 0.246243 0.516453 B\n0.137014 0.753757 0.983547 B\n0.362986 0.753757 0.483547 B\n0.862986 0.246243 0.016453 B\n0.382537 0.277757 0.619145 B\n0.882537 0.722243 0.880855 B\n0.617463 0.722243 0.380855 B\n0.117463 0.277757 0.119145 B\n0.137551 0.367327 0.687418 B\n0.637551 0.632673 0.812582 B\n0.862449 0.632673 0.312582 B\n0.362449 0.367327 0.187418 B\n0.918296 0.287576 0.573599 B\n0.418296 0.712424 0.926401 B\n0.081704 0.712424 0.426401 B\n0.581704 0.287576 0.073599 B\n0.253675 0.361048 0.604738 O\n0.806019 0.317185 0.907432 O\n0.306019 0.682815 0.592568 O\n0.193981 0.682815 0.092568 O\n0.693981 0.317185 0.407432 O\n0.415351 0.203893 0.889429 O\n0.915351 0.796107 0.610571 O\n0.584649 0.796107 0.110571 O\n0.749111 0.258069 0.598042 O\n0.249111 0.741931 0.901958 O\n0.250889 0.741931 0.401958 O\n0.750889 0.258069 0.098042 O\n0.611184 0.109070 0.513869 O\n0.111184 0.890930 0.986131 O\n0.388816 0.890930 0.486131 O\n0.888816 0.109070 0.013869 O\n0.481533 0.302007 0.532935 O\n0.981533 0.697993 0.967065 O\n0.518467 0.697993 0.467065 O\n0.018467 0.302007 0.032935 O\n0.401215 0.181085 0.710784 O\n0.901215 0.818915 0.789216 O\n0.598785 0.818915 0.289216 O\n0.098785 0.181085 0.210784 O\n0.225452 0.051719 0.842716 O\n0.725452 0.948281 0.657284 O\n0.774548 0.948281 0.157284 O\n0.274548 0.051719 0.342716 O\n0.646389 0.493445 0.802145 O\n0.146389 0.506555 0.697855 O\n0.353611 0.506555 0.197855 O\n0.853611 0.493445 0.302145 O\n0.084649 0.203893 0.389429 O\n0.753675 0.638952 0.895262 O\n0.746325 0.638952 0.395262 O\n0.246325 0.361048 0.104738 O\n0.196596 0.031532 0.523481 O\n0.696596 0.968468 0.976519 O\n0.803404 0.968468 0.476519 O\n0.303404 0.031532 0.023481 O\n0.525179 0.336688 0.161425 O\n0.507989 0.832790 0.927749 O\n0.992011 0.832790 0.427749 O\n0.492011 0.167210 0.072251 O\n0.183264 0.281518 0.788521 O\n0.683264 0.718482 0.711479 O\n0.816736 0.718482 0.211479 O\n0.316736 0.281518 0.288521 O\n0.565508 0.387750 0.973998 O\n0.065508 0.612250 0.526002 O\n0.434492 0.612250 0.026002 O\n0.934492 0.387750 0.473998 O\n0.974821 0.336688 0.661425 O\n0.474821 0.663312 0.838575 O\n0.025179 0.663312 0.338575 O\n0.007989 0.167210 0.572251 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Ba",
"B",
"O"
],
"chemical_system": "B-Ba-O",
"density": 3.400032287575995,
"density_atomic": 0.08398276098888866,
"volume": 1143.0917353705636,
"volume_molar": 7.1706868041606295,
"formula_full": "Ba8 B32 O56",
"formula_reduced": "BaB4O7",
"formula_anonymous": "AB4C7",
"energy": -796.36067637,
"energy_per_atom": -8.2954237121875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -757.88867637,
"band_gap": 5.1593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.270000Z",
"spacegroup": 14
},
{
"id": "mp-980946",
"created_at": "2022-09-04T14:45:34.843054Z",
"structure_string": "Sr3 Cr1\n1.0\n5.535729 0.000000 0.000000\n0.000000 5.535729 0.000000\n0.000000 0.000000 5.535729\nSr Cr\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Cr"
],
"chemical_system": "Cr-Sr",
"density": 3.0820291752966953,
"density_atomic": 0.023579550818901073,
"volume": 169.63851562404022,
"volume_molar": 25.53967548513574,
"formula_full": "Sr3 Cr1",
"formula_reduced": "Sr3Cr",
"formula_anonymous": "AB3",
"energy": -12.73913253,
"energy_per_atom": -3.1847831325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.73913253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.744825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.801000Z",
"spacegroup": 221
},
{
"id": "mp-1223949",
"created_at": "2022-09-04T14:45:34.848277Z",
"structure_string": "K4 Rb2 C2 O6 F2\n1.0\n3.825034 6.040446 0.000000\n-3.825034 6.040446 0.000000\n0.000000 3.668436 6.205587\nK Rb C O F\n4 2 2 6 2\ndirect\n0.683463 0.316537 0.000000 K\n0.183585 0.250246 0.066251 K\n0.316548 0.683452 0.500000 K\n0.749754 0.816415 0.933749 K\n0.250132 0.185822 0.564160 Rb\n0.814178 0.749868 0.435840 Rb\n0.250654 0.749346 0.000000 C\n0.750031 0.249969 0.500000 C\n0.252064 0.577544 0.170670 O\n0.422456 0.747936 0.829330 O\n0.079032 0.920968 0.000000 O\n0.580248 0.251331 0.672656 O\n0.921557 0.078443 0.500000 O\n0.748669 0.419752 0.327344 O\n0.498559 0.000930 0.240000 F\n0.999070 0.501441 0.760000 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"K",
"Rb",
"C",
"O",
"F"
],
"chemical_system": "C-F-K-O-Rb",
"density": 2.810483636326562,
"density_atomic": 0.055795967454961744,
"volume": 286.75907471118103,
"volume_molar": 10.793146950738052,
"formula_full": "K4 Rb2 C2 O6 F2",
"formula_reduced": "K2RbCO3F",
"formula_anonymous": "ABCD2E3",
"energy": -95.08534361,
"energy_per_atom": -5.942833975625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.03934361,
"band_gap": 3.8124,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.914000Z",
"spacegroup": 5
},
{
"id": "mp-982975",
"created_at": "2022-09-04T14:45:34.970303Z",
"structure_string": "Li1 Be1 O3\n1.0\n3.507241 0.000000 0.000000\n0.000000 3.507241 0.000000\n0.000000 0.000000 3.507241\nLi Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Be",
"O"
],
"chemical_system": "Be-Li-O",
"density": 2.461513393735289,
"density_atomic": 0.11589726196082771,
"volume": 43.1416576665112,
"volume_molar": 5.196102701749273,
"formula_full": "Li1 Be1 O3",
"formula_reduced": "LiBeO3",
"formula_anonymous": "ABC3",
"energy": -27.225265,
"energy_per_atom": -5.445053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.164265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0302921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.180000Z",
"spacegroup": 221
},
{
"id": "mp-1198524",
"created_at": "2022-09-04T14:45:35.010325Z",
"structure_string": "Cu12 Te4 Pb4 O28\n1.0\n0.000000 6.420676 0.000000\n0.000000 0.000000 8.897754\n10.666543 0.000000 0.000000\nCu Te Pb O\n12 4 4 28\ndirect\n0.009080 0.876076 0.888218 Cu\n0.490920 0.623924 0.388218 Cu\n0.509080 0.123924 0.111782 Cu\n0.990920 0.376076 0.611782 Cu\n0.990920 0.123924 0.111782 Cu\n0.509080 0.376076 0.611782 Cu\n0.490920 0.876076 0.888218 Cu\n0.009080 0.623924 0.388218 Cu\n0.250000 0.594755 0.747076 Cu\n0.250000 0.905245 0.247076 Cu\n0.750000 0.405245 0.252924 Cu\n0.750000 0.094755 0.752924 Cu\n0.250000 0.202386 0.885300 Te\n0.250000 0.297614 0.385300 Te\n0.750000 0.797614 0.114700 Te\n0.750000 0.702386 0.614700 Te\n0.250000 0.954613 0.607165 Pb\n0.250000 0.545387 0.107165 Pb\n0.750000 0.045387 0.392835 Pb\n0.750000 0.454613 0.892835 Pb\n0.250000 0.360770 0.764667 O\n0.250000 0.139230 0.264667 O\n0.750000 0.639230 0.235333 O\n0.750000 0.860770 0.735333 O\n0.250000 0.798425 0.797525 O\n0.250000 0.701575 0.297525 O\n0.750000 0.201575 0.202475 O\n0.750000 0.298425 0.702475 O\n0.250000 0.045075 0.018809 O\n0.250000 0.454925 0.518809 O\n0.750000 0.954925 0.981191 O\n0.750000 0.545075 0.481191 O\n0.955582 0.572849 0.709369 O\n0.544418 0.927151 0.209369 O\n0.455582 0.427151 0.290631 O\n0.044418 0.072849 0.790631 O\n0.044418 0.427151 0.290631 O\n0.455582 0.072849 0.790631 O\n0.544418 0.572849 0.709369 O\n0.955582 0.927151 0.209369 O\n0.972683 0.710342 0.012445 O\n0.527317 0.789658 0.512445 O\n0.472683 0.289658 0.987555 O\n0.027317 0.210342 0.487555 O\n0.027317 0.289658 0.987555 O\n0.472683 0.210342 0.487555 O\n0.527317 0.710342 0.012445 O\n0.972683 0.789658 0.512445 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cu",
"Te",
"Pb",
"O"
],
"chemical_system": "Cu-O-Pb-Te",
"density": 6.947992468715477,
"density_atomic": 0.07876919358932796,
"volume": 609.375287631525,
"volume_molar": 7.6452994953802715,
"formula_full": "Cu12 Te4 Pb4 O28",
"formula_reduced": "Cu3TePbO7",
"formula_anonymous": "ABC3D7",
"energy": -273.39927941,
"energy_per_atom": -5.695818321041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.16327941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9979143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.230000Z",
"spacegroup": 62
},
{
"id": "mp-1095638",
"created_at": "2022-09-04T14:45:35.058026Z",
"structure_string": "Li4 Mg4 Ir4\n1.0\n6.064438 0.000000 0.000000\n0.000000 6.064438 0.000000\n0.000000 0.000000 6.064438\nLi Mg Ir\n4 4 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.255521 0.255521 0.744479 Ir\n0.255521 0.744479 0.255521 Ir\n0.744479 0.255521 0.255521 Ir\n0.744479 0.744479 0.744479 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Ir"
],
"chemical_system": "Ir-Li-Mg",
"density": 6.654922963776198,
"density_atomic": 0.053803380669730144,
"volume": 223.03431216825408,
"volume_molar": 11.192866851558392,
"formula_full": "Li4 Mg4 Ir4",
"formula_reduced": "LiMgIr",
"formula_anonymous": "ABC",
"energy": -46.63567458,
"energy_per_atom": -3.886306215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.63567458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.962000Z",
"spacegroup": 215
},
{
"id": "mp-1177055",
"created_at": "2022-09-04T14:45:35.249205Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.795898 0.000000 0.000000\n-4.884441 -8.494254 0.000000\n-0.126637 0.035679 -14.113175\nLi V P O\n10 6 16 58\ndirect\n0.322174 0.664402 0.606278 Li\n0.229928 0.319038 0.942383 Li\n0.682197 0.909072 0.940280 Li\n0.331025 0.231664 0.557781 Li\n0.681229 0.770648 0.437761 Li\n0.315158 0.085552 0.065743 Li\n0.773334 0.679523 0.054700 Li\n0.767676 0.102614 0.554134 Li\n0.906368 0.230732 0.065250 Li\n0.029985 0.982212 0.496944 Li\n0.431256 0.431164 0.747805 V\n0.567431 0.565694 0.252071 V\n0.428348 0.994597 0.250645 V\n0.568023 0.003801 0.752284 V\n0.994897 0.569644 0.748474 V\n0.002615 0.436446 0.256038 V\n0.081355 0.767097 0.159000 P\n0.220745 0.912142 0.663124 P\n0.084015 0.309076 0.659441 P\n0.331095 0.663236 0.868825 P\n0.337511 0.666460 0.370418 P\n0.229132 0.320015 0.160663 P\n0.315742 0.226012 0.341836 P\n0.679243 0.909730 0.158373 P\n0.318836 0.087358 0.846302 P\n0.678581 0.774344 0.656082 P\n0.768703 0.682396 0.837251 P\n0.667224 0.331789 0.626874 P\n0.662924 0.331330 0.130674 P\n0.919376 0.695394 0.344697 P\n0.772113 0.087407 0.339695 P\n0.917813 0.235128 0.844307 P\n0.988687 0.795880 0.429680 O\n0.078928 0.740265 0.663603 O\n0.256837 0.013007 0.939088 O\n0.250131 0.911436 0.159336 O\n0.090259 0.615750 0.179484 O\n0.184590 0.660531 0.817653 O\n0.095622 0.472805 0.666714 O\n0.001180 0.247308 0.936364 O\n0.081936 0.337413 0.159985 O\n0.330652 0.808472 0.328399 O\n0.371902 0.899631 0.668763 O\n0.196184 0.514379 0.331067 O\n0.323169 0.656685 0.973953 O\n0.357418 0.672208 0.476477 O\n0.328928 0.510957 0.828833 O\n0.520447 0.900805 0.174743 O\n0.484372 0.813966 0.832600 O\n0.255944 0.337651 0.657662 O\n0.207292 0.209789 0.251055 O\n0.235770 0.217625 0.433020 O\n0.245015 0.245405 0.071545 O\n0.380427 0.480380 0.180296 O\n0.494385 0.673604 0.329398 O\n0.333722 0.251871 0.836627 O\n0.514016 0.627965 0.671104 O\n0.658011 0.922175 0.663372 O\n0.202059 0.985803 0.761023 O\n0.208421 0.005357 0.582927 O\n0.779023 0.004034 0.428318 O\n0.346222 0.087467 0.331597 O\n0.472419 0.384270 0.327771 O\n0.660051 0.742050 0.158388 O\n0.514532 0.328335 0.663720 O\n0.618345 0.522087 0.819818 O\n0.760093 0.759393 0.926740 O\n0.760538 0.779356 0.566848 O\n0.787597 0.791964 0.747413 O\n0.743498 0.662500 0.334011 O\n0.509125 0.182788 0.164934 O\n0.479308 0.098908 0.820599 O\n0.663107 0.481397 0.178504 O\n0.664768 0.352415 0.025626 O\n0.676830 0.337093 0.521719 O\n0.813940 0.480371 0.676149 O\n0.619199 0.090556 0.327894 O\n0.675292 0.187473 0.667914 O\n0.915214 0.661455 0.832988 O\n0.001817 0.796254 0.251122 O\n0.988276 0.757812 0.073347 O\n0.918756 0.539691 0.336855 O\n0.810584 0.328580 0.170114 O\n0.907235 0.383560 0.821099 O\n0.752473 0.085564 0.841225 O\n0.758363 0.997122 0.069050 O\n0.791027 0.996017 0.248760 O\n0.915197 0.255186 0.333319 O\n0.988871 0.204283 0.580049 O\n0.015743 0.217693 0.759161 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.543258604986794,
"density_atomic": 0.07663872746867,
"volume": 1174.3410019013181,
"volume_molar": 7.85782979298796,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -681.62190307,
"energy_per_atom": -7.573576700777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -631.57590307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0037835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.572000Z",
"spacegroup": 1
},
{
"id": "mp-1221078",
"created_at": "2022-09-04T14:45:34.753650Z",
"structure_string": "Na1 Eu1 Mo2 O8\n1.0\n5.750712 3.770723 0.000000\n-5.750712 3.770723 0.000000\n0.000000 3.697013 3.781000\nNa Eu Mo O\n1 1 2 8\ndirect\n0.375802 0.624198 0.000000 Na\n0.623379 0.376621 0.500000 Eu\n0.876242 0.123758 0.000000 Mo\n0.124583 0.875417 0.500000 Mo\n0.928313 0.355082 0.618717 O\n0.056294 0.638587 0.894521 O\n0.361413 0.943706 0.105479 O\n0.644918 0.071687 0.381283 O\n0.278787 0.196815 0.422876 O\n0.725790 0.798707 0.086239 O\n0.201293 0.274210 0.913761 O\n0.803185 0.721213 0.577124 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Na",
"Eu",
"Mo",
"O"
],
"chemical_system": "Eu-Mo-Na-O",
"density": 5.010964120806105,
"density_atomic": 0.07318099746619372,
"volume": 163.9769942401161,
"volume_molar": 8.229104505964072,
"formula_full": "Na1 Eu1 Mo2 O8",
"formula_reduced": "NaEu(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -100.89603126,
"energy_per_atom": -8.408002605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.99603126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9985014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.727000Z",
"spacegroup": 5
},
{
"id": "mp-1210401",
"created_at": "2022-09-04T14:45:34.844799Z",
"structure_string": "Na4 Te2 P2 H6 O22\n1.0\n3.005137 -5.205050 0.000000\n3.005137 5.205050 0.000000\n0.000000 0.000000 15.233915\nNa Te P H O\n4 2 2 6 22\ndirect\n0.666667 0.333333 0.949202 Na\n0.333333 0.666667 0.449202 Na\n0.666667 0.333333 0.729193 Na\n0.333333 0.666667 0.229193 Na\n0.666667 0.333333 0.279652 Te\n0.333333 0.666667 0.779652 Te\n0.000000 0.000000 0.993465 P\n0.000000 0.000000 0.493465 P\n0.811453 0.295934 0.545402 H\n0.484481 0.188547 0.545402 H\n0.188547 0.704066 0.045402 H\n0.704066 0.515519 0.545402 H\n0.515519 0.811453 0.045402 H\n0.295934 0.484481 0.045402 H\n0.609513 0.918907 0.707417 O\n0.309394 0.390487 0.707417 O\n0.390487 0.081093 0.207417 O\n0.081093 0.690606 0.707417 O\n0.690606 0.609513 0.207417 O\n0.918907 0.309394 0.207417 O\n0.666667 0.333333 0.565945 O\n0.333333 0.666667 0.065945 O\n0.000000 0.000000 0.888561 O\n0.000000 0.000000 0.388561 O\n0.739816 0.769903 0.520257 O\n0.030087 0.260184 0.520257 O\n0.260184 0.230097 0.020257 O\n0.230097 0.969913 0.520257 O\n0.969913 0.739816 0.020257 O\n0.769903 0.030087 0.020257 O\n0.555599 0.574039 0.841585 O\n0.018439 0.444401 0.841585 O\n0.444401 0.425961 0.341585 O\n0.425961 0.981561 0.841585 O\n0.981561 0.555599 0.341585 O\n0.574039 0.018439 0.341585 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Na",
"Te",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Te",
"density": 2.672967079351397,
"density_atomic": 0.07553909816993094,
"volume": 476.5743948784676,
"volume_molar": 7.9722169126943205,
"formula_full": "Na4 Te2 P2 H6 O22",
"formula_reduced": "Na2TePH3O11",
"formula_anonymous": "ABC2D3E11",
"energy": -197.4411571,
"energy_per_atom": -5.484476586111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.3271571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0055337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.923000Z",
"spacegroup": 173
},
{
"id": "mp-1070916",
"created_at": "2022-09-04T14:45:34.941541Z",
"structure_string": "Al2 B2 W2\n1.0\n1.614822 -6.982221 0.000000\n1.614822 6.982221 0.000000\n0.000000 0.000000 3.126634\nAl B W\n2 2 2\ndirect\n0.700101 0.299899 0.250000 Al\n0.299899 0.700101 0.750000 Al\n0.534174 0.465826 0.250000 B\n0.465826 0.534174 0.750000 B\n0.090400 0.909600 0.750000 W\n0.909600 0.090400 0.250000 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Al",
"B",
"W"
],
"chemical_system": "Al-B-W",
"density": 10.439683293049994,
"density_atomic": 0.08509929457933889,
"volume": 70.50587234193983,
"volume_molar": 7.0766047941625425,
"formula_full": "Al2 B2 W2",
"formula_reduced": "AlBW",
"formula_anonymous": "ABC",
"energy": -48.59421006,
"energy_per_atom": -8.09903501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.59421006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.054000Z",
"spacegroup": 63
},
{
"id": "mp-1215291",
"created_at": "2022-09-04T14:45:34.969003Z",
"structure_string": "Zr2 Ti2 Fe8\n1.0\n-2.456274 -4.253013 0.001635\n-2.456274 4.253013 -0.001635\n0.000000 0.002759 -7.936666\nZr Ti Fe\n2 2 8\ndirect\n0.333343 0.666657 0.070486 Zr\n0.666657 0.333343 0.929514 Zr\n0.666622 0.333378 0.551766 Ti\n0.333378 0.666622 0.448234 Ti\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.168650 0.337341 0.743090 Fe\n0.168675 0.831325 0.742927 Fe\n0.662659 0.831350 0.743090 Fe\n0.831350 0.662659 0.256910 Fe\n0.831325 0.168675 0.257073 Fe\n0.337341 0.168650 0.256910 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"Fe"
],
"chemical_system": "Fe-Ti-Zr",
"density": 7.259568305066716,
"density_atomic": 0.07236685230827478,
"volume": 165.82177636912172,
"volume_molar": 8.321683986400773,
"formula_full": "Zr2 Ti2 Fe8",
"formula_reduced": "ZrTiFe4",
"formula_anonymous": "ABC4",
"energy": -103.82320816,
"energy_per_atom": -8.651934013333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.82320816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1405978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.608000Z",
"spacegroup": 164
},
{
"id": "mp-22490",
"created_at": "2022-09-04T14:45:34.971369Z",
"structure_string": "Sc3 Ni4 Ge4\n1.0\n-1.959357 3.317909 6.478246\n1.959357 -3.317909 6.478246\n1.959357 3.317909 -6.478246\nSc Ni Ge\n3 4 4\ndirect\n0.873525 0.373525 0.500000 Sc\n0.126475 0.626475 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.480836 0.177346 0.303490 Ni\n0.126144 0.822654 0.303490 Ni\n0.519164 0.822654 0.696510 Ni\n0.873856 0.177346 0.696510 Ni\n0.281195 0.281195 0.000000 Ge\n0.718805 0.718805 0.000000 Ge\n0.804263 0.000000 0.804263 Ge\n0.195737 0.000000 0.195737 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Sc",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Sc",
"density": 6.5077374920975,
"density_atomic": 0.06529759937064461,
"volume": 168.4594855863138,
"volume_molar": 9.222606677799753,
"formula_full": "Sc3 Ni4 Ge4",
"formula_reduced": "Sc3(NiGe)4",
"formula_anonymous": "A3B4C4",
"energy": -68.73980245,
"energy_per_atom": -6.2490729499999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.73980245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.407000Z",
"spacegroup": 71
}
]
}