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=formula_reduced&page=95",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=93",
"results": [
{
"id": "mp-1183144",
"created_at": "2022-09-04T14:42:52.372727Z",
"structure_string": "Al4\n1.0\n1.428573 -2.474362 0.000000\n1.428573 2.474362 0.000000\n0.000000 0.000000 9.296985\nAl\n4\ndirect\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.250000 Al\n0.000000 0.000000 0.500000 Al\n0.666667 0.333333 0.750000 Al\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Al"
],
"chemical_system": "Al",
"density": 2.726704024337018,
"density_atomic": 0.060858632617380067,
"volume": 65.7260905802487,
"volume_molar": 9.895294226969193,
"formula_full": "Al4",
"formula_reduced": "Al",
"formula_anonymous": "A",
"energy": -14.93651943,
"energy_per_atom": -3.7341298575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.93651943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.115000Z",
"spacegroup": 194
},
{
"id": "mp-998860",
"created_at": "2022-09-04T14:40:16.796831Z",
"structure_string": "Al1\n1.0\n-1.610250 1.610250 1.610250\n1.610250 -1.610250 1.610250\n1.610250 1.610250 -1.610250\nAl\n1\ndirect\n0.000000 0.000000 0.000000 Al\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Al"
],
"chemical_system": "Al",
"density": 2.6827233788539964,
"density_atomic": 0.05987700721108859,
"volume": 16.7009015075625,
"volume_molar": 10.057517969743758,
"formula_full": "Al1",
"formula_reduced": "Al",
"formula_anonymous": "A",
"energy": -3.65313185,
"energy_per_atom": -3.65313185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.65313185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002383,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.505000Z",
"spacegroup": 229
},
{
"id": "mp-1245129",
"created_at": "2022-09-04T14:42:49.481811Z",
"structure_string": "Al100\n1.0\n12.143808 -0.336115 -0.692278\n-0.340213 12.366915 -0.400231\n-0.685197 -0.395109 11.758627\nAl\n100\ndirect\n0.031894 0.806895 0.228958 Al\n0.302257 0.212581 0.283920 Al\n0.828095 0.432837 0.561812 Al\n0.597517 0.717728 0.753559 Al\n0.909163 0.180335 0.826267 Al\n0.743097 0.475820 0.995316 Al\n0.918954 0.434125 0.176960 Al\n0.270717 0.231379 0.638931 Al\n0.899011 0.638210 0.085808 Al\n0.151709 0.160946 0.094562 Al\n0.382881 0.251712 0.862918 Al\n0.630820 0.626511 0.318601 Al\n0.878385 0.847380 0.693719 Al\n0.046619 0.469487 0.424672 Al\n0.144000 0.936587 0.092482 Al\n0.838269 0.279332 0.014432 Al\n0.087560 0.590469 0.227051 Al\n0.304473 0.331961 0.061547 Al\n0.737916 0.097595 0.332369 Al\n0.143526 0.374458 0.218216 Al\n0.800484 0.766505 0.462173 Al\n0.498896 0.072304 0.905420 Al\n0.242868 0.842807 0.895946 Al\n0.319695 0.419333 0.396377 Al\n0.861582 0.320707 0.363208 Al\n0.836052 0.386634 0.791953 Al\n0.754245 0.904803 0.069830 Al\n0.135540 0.055663 0.301835 Al\n0.807721 0.203968 0.571774 Al\n0.209676 0.385498 0.824100 Al\n0.242611 0.625654 0.417215 Al\n0.374500 0.916676 0.123126 Al\n0.644776 0.282120 0.396477 Al\n0.039078 0.728472 0.802898 Al\n0.385815 0.726788 0.792915 Al\n0.560206 0.775663 0.155046 Al\n0.436701 0.168329 0.105654 Al\n0.642123 0.271591 0.855127 Al\n0.999005 0.525251 0.923579 Al\n0.970610 0.210301 0.210314 Al\n0.146520 0.062082 0.541851 Al\n0.477613 0.363854 0.250688 Al\n0.513302 0.932234 0.720289 Al\n0.115084 0.714673 0.031893 Al\n0.348893 0.814129 0.581565 Al\n0.923821 0.825325 0.964590 Al\n0.265282 0.754671 0.229774 Al\n0.547161 0.469245 0.471224 Al\n0.798790 0.760951 0.232224 Al\n0.031794 0.485177 0.700711 Al\n0.955157 0.127752 0.428421 Al\n0.445994 0.258217 0.483695 Al\n0.167395 0.657157 0.625828 Al\n0.376428 0.559726 0.232656 Al\n0.609689 0.829921 0.553422 Al\n0.693188 0.616817 0.583700 Al\n0.538539 0.352214 0.027741 Al\n0.436253 0.386249 0.687232 Al\n0.201387 0.870858 0.413966 Al\n0.351852 0.053406 0.484245 Al\n0.908149 0.984927 0.238342 Al\n0.675113 0.221424 0.156813 Al\n0.415921 0.506366 0.889877 Al\n0.705795 0.082238 0.727258 Al\n0.550365 0.561959 0.092359 Al\n0.302988 0.016475 0.728703 Al\n0.431220 0.883431 0.365266 Al\n0.528082 0.855420 0.943238 Al\n0.125267 0.868880 0.649785 Al\n0.058039 0.967494 0.859789 Al\n0.142807 0.173318 0.820649 Al\n0.057212 0.322382 0.977896 Al\n0.641396 0.325031 0.633372 Al\n0.730508 0.894046 0.836839 Al\n0.689801 0.695397 0.982792 Al\n0.586801 0.010302 0.130953 Al\n0.586443 0.058644 0.515770 Al\n0.821523 0.636550 0.812575 Al\n0.401913 0.585691 0.615096 Al\n0.205475 0.515355 0.053803 Al\n0.138732 0.266747 0.425848 Al\n0.363922 0.691174 0.034373 Al\n0.487863 0.157582 0.688029 Al\n0.212531 0.604013 0.848082 Al\n0.921544 0.642827 0.603869 Al\n0.788642 0.979315 0.527007 Al\n0.973685 0.050246 0.660796 Al\n0.280386 0.055617 0.957273 Al\n0.842507 0.558074 0.371036 Al\n0.464689 0.679806 0.430882 Al\n0.030711 0.698302 0.426742 Al\n0.938743 0.057164 0.025244 Al\n0.031963 0.271593 0.631076 Al\n0.652379 0.895080 0.337368 Al\n0.721089 0.091358 0.963816 Al\n0.693449 0.435062 0.223706 Al\n0.622766 0.503051 0.786200 Al\n0.981313 0.907980 0.448394 Al\n0.218130 0.440401 0.594211 Al\n0.487635 0.093971 0.309621 Al\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Al"
],
"chemical_system": "Al",
"density": 2.550587194020896,
"density_atomic": 0.056927795468103344,
"volume": 1756.6111453592125,
"volume_molar": 10.578559577938,
"formula_full": "Al100",
"formula_reduced": "Al",
"formula_anonymous": "A",
"energy": -365.08254192,
"energy_per_atom": -3.6508254192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.08254192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.837000Z",
"spacegroup": 1
},
{
"id": "mp-1239196",
"created_at": "2022-09-04T14:47:24.457839Z",
"structure_string": "Al4\n1.0\n-1.971178 1.971178 6.189698\n1.971178 -1.971178 6.189698\n1.971178 1.971178 -6.189698\nAl\n4\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.602999 0.602999 0.000000 Al\n0.397001 0.397001 0.000000 Al\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Al"
],
"chemical_system": "Al",
"density": 1.8629219591315038,
"density_atomic": 0.04157946080458826,
"volume": 96.20134370666497,
"volume_molar": 14.483450827566914,
"formula_full": "Al4",
"formula_reduced": "Al",
"formula_anonymous": "A",
"energy": -13.77380119,
"energy_per_atom": -3.4434502975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.77380119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.804000Z",
"spacegroup": 139
},
{
"id": "mp-1334368",
"created_at": "2022-09-04T14:43:16.142185Z",
"structure_string": "Al20 Bi12 O54\n1.0\n5.793381 0.000000 0.000000\n0.000000 8.496759 0.000000\n0.000000 0.000000 22.865322\nAl Bi O\n20 12 54\ndirect\n0.000000 0.819277 0.218986 Al\n0.000000 0.838671 0.548682 Al\n0.000000 0.161329 0.451318 Al\n0.000000 0.180723 0.781014 Al\n0.000000 0.680723 0.718986 Al\n0.000000 0.661329 0.048682 Al\n0.000000 0.319277 0.281014 Al\n0.000000 0.338671 0.951318 Al\n0.243962 0.505096 0.168783 Al\n0.251411 0.500000 0.500000 Al\n0.243962 0.494904 0.831217 Al\n0.756038 0.005096 0.331217 Al\n0.756038 0.994904 0.668783 Al\n0.748589 0.000000 0.000000 Al\n0.756038 0.505096 0.168783 Al\n0.748589 0.500000 0.500000 Al\n0.756038 0.494904 0.831217 Al\n0.243962 0.005096 0.331217 Al\n0.243962 0.994904 0.668783 Al\n0.251411 0.000000 0.000000 Al\n0.500000 0.677283 0.284651 Bi\n0.500000 0.670433 0.612317 Bi\n0.500000 0.672756 0.942699 Bi\n0.500000 0.329567 0.387683 Bi\n0.500000 0.322717 0.715349 Bi\n0.500000 0.327244 0.057301 Bi\n0.500000 0.827244 0.442699 Bi\n0.500000 0.822717 0.784651 Bi\n0.500000 0.829567 0.112317 Bi\n0.500000 0.177283 0.215349 Bi\n0.500000 0.172756 0.557301 Bi\n0.500000 0.170433 0.887683 Bi\n0.500000 0.938167 0.279925 O\n0.500000 0.926100 0.619361 O\n0.500000 0.933329 0.951106 O\n0.500000 0.073900 0.380639 O\n0.500000 0.061833 0.720075 O\n0.500000 0.066671 0.048894 O\n0.500000 0.566671 0.451106 O\n0.500000 0.561833 0.779925 O\n0.500000 0.573900 0.119361 O\n0.500000 0.438167 0.220075 O\n0.500000 0.433329 0.548894 O\n0.500000 0.426100 0.880639 O\n0.000000 0.921565 0.286033 O\n0.000000 0.917631 0.621021 O\n0.000000 0.930592 0.958022 O\n0.000000 0.082369 0.378979 O\n0.000000 0.078435 0.713967 O\n0.000000 0.069408 0.041978 O\n0.000000 0.569408 0.458022 O\n0.000000 0.578435 0.786033 O\n0.000000 0.582369 0.121021 O\n0.000000 0.421565 0.213967 O\n0.000000 0.430592 0.541978 O\n0.000000 0.417631 0.878979 O\n0.247778 0.292601 0.458388 O\n0.250319 0.299879 0.789045 O\n0.278900 0.304173 0.132206 O\n0.250319 0.700121 0.210955 O\n0.247778 0.707399 0.541612 O\n0.278900 0.695827 0.867794 O\n0.749681 0.200121 0.289045 O\n0.721100 0.195827 0.632206 O\n0.752222 0.207399 0.958388 O\n0.721100 0.804173 0.367794 O\n0.749681 0.799879 0.710955 O\n0.752222 0.792601 0.041612 O\n0.000000 0.983375 0.171365 O\n0.000000 0.000000 0.500000 O\n0.000000 0.016625 0.828635 O\n0.000000 0.483375 0.328635 O\n0.000000 0.516625 0.671365 O\n0.000000 0.500000 0.000000 O\n0.250319 0.200121 0.289045 O\n0.278900 0.195827 0.632206 O\n0.247778 0.207399 0.958388 O\n0.278900 0.804173 0.367794 O\n0.250319 0.799879 0.710955 O\n0.247778 0.792601 0.041612 O\n0.752222 0.292601 0.458388 O\n0.749681 0.299879 0.789045 O\n0.721100 0.304173 0.132206 O\n0.749681 0.700121 0.210955 O\n0.752222 0.707399 0.541612 O\n0.721100 0.695827 0.867794 O\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-O",
"density": 5.7705143739198865,
"density_atomic": 0.07640745576168621,
"volume": 1125.544610047386,
"volume_molar": 7.881614038796126,
"formula_full": "Al20 Bi12 O54",
"formula_reduced": "Al10(Bi2O9)3",
"formula_anonymous": "A6B10C27",
"energy": -597.3962022,
"energy_per_atom": -6.94646746744186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.2982022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0035884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.551000Z",
"spacegroup": 55
},
{
"id": "mp-1358345",
"created_at": "2022-09-04T14:48:25.782270Z",
"structure_string": "Al10 Cu6 O21\n1.0\n2.924960 5.244430 0.000000\n-2.924960 5.244430 0.000000\n0.000000 1.248332 14.299122\nAl Cu O\n10 6 21\ndirect\n0.040577 0.040577 0.614436 Al\n0.330137 0.330137 0.289109 Al\n0.339977 0.825475 0.798862 Al\n0.653083 0.158072 0.466796 Al\n0.998918 0.497132 0.117319 Al\n0.829183 0.829183 0.801356 Al\n0.495988 0.495988 0.108440 Al\n0.825475 0.339977 0.798862 Al\n0.158072 0.653083 0.466796 Al\n0.497132 0.998918 0.117319 Al\n0.320137 0.320137 0.944371 Cu\n0.636818 0.636818 0.502293 Cu\n0.098161 0.098161 0.323852 Cu\n0.984808 0.984808 0.989727 Cu\n0.341285 0.341285 0.677944 Cu\n0.636881 0.636881 0.315351 Cu\n0.003726 0.003726 0.747952 O\n0.338275 0.338275 0.413732 O\n0.665490 0.665490 0.091698 O\n0.820402 0.300651 0.919634 O\n0.209376 0.708337 0.580220 O\n0.457454 0.004647 0.244915 O\n0.505597 0.991657 0.763271 O\n0.804622 0.318421 0.402541 O\n0.160826 0.664565 0.081011 O\n0.502121 0.502121 0.757894 O\n0.820427 0.820427 0.444859 O\n0.191204 0.191204 0.064892 O\n0.991657 0.505597 0.763271 O\n0.318421 0.804622 0.402541 O\n0.664565 0.160827 0.081011 O\n0.300651 0.820402 0.919634 O\n0.708337 0.209376 0.580220 O\n0.004647 0.457454 0.244915 O\n0.832987 0.832987 0.922153 O\n0.206494 0.206494 0.595922 O\n0.479841 0.479841 0.231765 O\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 3.7363136295424786,
"density_atomic": 0.08434204607759851,
"volume": 438.6898554246398,
"volume_molar": 7.140140700949272,
"formula_full": "Al10 Cu6 O21",
"formula_reduced": "Al10(Cu2O7)3",
"formula_anonymous": "A6B10C21",
"energy": -250.96788048,
"energy_per_atom": -6.782915688648648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.54088048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1681888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.107000Z",
"spacegroup": 8
},
{
"id": "mp-28499",
"created_at": "2022-09-04T14:39:40.235055Z",
"structure_string": "Al20 Ge4 O38\n1.0\n2.962678 -15.426739 0.000000\n2.962678 15.426739 0.000000\n0.000000 0.000000 7.832986\nAl Ge O\n20 4 38\ndirect\n0.302313 0.184031 0.989409 Al\n0.697687 0.815969 0.489409 Al\n0.815969 0.697687 0.989409 Al\n0.184031 0.302313 0.489409 Al\n0.972288 0.027712 0.832159 Al\n0.027712 0.972288 0.332159 Al\n0.476545 0.523455 0.817371 Al\n0.523455 0.476545 0.317371 Al\n0.223681 0.776319 0.845445 Al\n0.776319 0.223681 0.345445 Al\n0.144745 0.855255 0.177900 Al\n0.855255 0.144745 0.677900 Al\n0.401112 0.598888 0.162931 Al\n0.598888 0.401112 0.662931 Al\n0.902032 0.097968 0.162688 Al\n0.097968 0.902032 0.662688 Al\n0.938295 0.568493 0.513983 Al\n0.061705 0.431507 0.013983 Al\n0.431507 0.061705 0.513983 Al\n0.568493 0.938295 0.013983 Al\n0.382188 0.617812 0.783901 Ge\n0.617812 0.382188 0.283901 Ge\n0.245162 0.754838 0.202540 Ge\n0.754838 0.245162 0.702540 Ge\n0.070279 0.929721 0.474635 O\n0.929721 0.070279 0.974635 O\n0.803174 0.196826 0.555055 O\n0.196826 0.803174 0.055055 O\n0.575467 0.424533 0.445548 O\n0.424533 0.575467 0.945548 O\n0.719651 0.783317 0.705534 O\n0.280349 0.216683 0.205534 O\n0.216683 0.280349 0.705534 O\n0.783317 0.719651 0.205534 O\n0.977563 0.531373 0.714851 O\n0.022437 0.468627 0.214851 O\n0.468627 0.022437 0.714851 O\n0.531373 0.977563 0.214851 O\n0.897744 0.592951 0.303458 O\n0.102256 0.407049 0.803458 O\n0.407049 0.102256 0.303458 O\n0.592951 0.897744 0.803458 O\n0.163533 0.344317 0.278105 O\n0.836467 0.655683 0.778105 O\n0.655683 0.836467 0.278105 O\n0.344317 0.163533 0.778105 O\n0.025590 0.974410 0.914397 O\n0.974410 0.025590 0.414397 O\n0.156717 0.843283 0.614105 O\n0.843283 0.156717 0.114105 O\n0.653316 0.346684 0.585179 O\n0.346684 0.653316 0.085179 O\n0.402108 0.597892 0.576251 O\n0.597892 0.402108 0.076251 O\n0.902231 0.097769 0.563040 O\n0.097769 0.902231 0.063040 O\n0.217880 0.782120 0.404644 O\n0.782120 0.217880 0.904644 O\n0.725248 0.274752 0.454568 O\n0.274752 0.725248 0.954568 O\n0.474049 0.525951 0.421964 O\n0.525951 0.474049 0.921964 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Al",
"Ge",
"O"
],
"chemical_system": "Al-Ge-O",
"density": 3.3353604894349727,
"density_atomic": 0.08659159893313173,
"volume": 716.004794505273,
"volume_molar": 6.9546478344284335,
"formula_full": "Al20 Ge4 O38",
"formula_reduced": "Al10Ge2O19",
"formula_anonymous": "A2B10C19",
"energy": -476.0052641,
"energy_per_atom": -7.677504259677419,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.8992641,
"band_gap": 2.1205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.359000Z",
"spacegroup": 36
},
{
"id": "mp-1247851",
"created_at": "2022-09-04T14:41:51.920942Z",
"structure_string": "Al10 Si2 O19\n1.0\n2.950360 0.000000 0.000000\n0.000000 7.485067 0.019683\n0.000000 0.012142 16.049823\nAl Si O\n10 2 19\ndirect\n0.000000 0.010677 0.005519 Al\n0.000000 0.986294 0.497690 Al\n0.500000 0.348758 0.914134 Al\n0.500000 0.253673 0.360682 Al\n0.500000 0.648602 0.070644 Al\n0.500000 0.769221 0.650473 Al\n0.500000 0.747145 0.889139 Al\n0.500000 0.839387 0.338785 Al\n0.000000 0.519294 0.236572 Al\n0.000000 0.481574 0.754324 Al\n0.500000 0.146131 0.185721 Si\n0.500000 0.154657 0.656548 Si\n0.000000 0.597015 0.125243 O\n0.000000 0.872560 0.906737 O\n0.500000 0.358405 0.202541 O\n0.500000 0.660574 0.268317 O\n0.500000 0.124302 0.450312 O\n0.500000 0.340371 0.709729 O\n0.500000 0.878506 0.049301 O\n0.500000 0.056932 0.280788 O\n0.500000 0.971999 0.709030 O\n0.500000 0.168345 0.985908 O\n0.500000 0.562458 0.967154 O\n0.500000 0.615269 0.799002 O\n0.500000 0.870992 0.548007 O\n0.000000 0.097205 0.141338 O\n0.000000 0.163498 0.599908 O\n0.000000 0.373702 0.339627 O\n0.000000 0.843174 0.396624 O\n0.000000 0.340084 0.854902 O\n0.000000 0.641197 0.661902 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.951428836435796,
"density_atomic": 0.08746244362323487,
"volume": 354.437844585498,
"volume_molar": 6.885401905693138,
"formula_full": "Al10 Si2 O19",
"formula_reduced": "Al10Si2O19",
"formula_anonymous": "A2B10C19",
"energy": -245.61796293,
"energy_per_atom": -7.923160094516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.56496293,
"band_gap": 3.5785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.069000Z",
"spacegroup": 6
},
{
"id": "mp-28503",
"created_at": "2022-09-04T14:41:55.662347Z",
"structure_string": "Al20 Si4 O38\n1.0\n2.959714 -15.145780 0.000000\n2.959714 15.145780 0.000000\n0.000000 0.000000 7.688313\nAl Si O\n20 4 38\ndirect\n0.302081 0.183451 0.993181 Al\n0.697919 0.816549 0.493181 Al\n0.816549 0.697919 0.993181 Al\n0.183451 0.302081 0.493181 Al\n0.970275 0.029725 0.838670 Al\n0.029725 0.970275 0.338670 Al\n0.475477 0.524523 0.820228 Al\n0.524523 0.475477 0.320228 Al\n0.219113 0.780887 0.824329 Al\n0.780887 0.219113 0.324329 Al\n0.144873 0.855127 0.188762 Al\n0.855127 0.144873 0.688762 Al\n0.398733 0.601267 0.162869 Al\n0.601267 0.398733 0.662869 Al\n0.898400 0.101600 0.169761 Al\n0.101600 0.898400 0.669761 Al\n0.935273 0.557406 0.508390 Al\n0.064727 0.442594 0.008390 Al\n0.442594 0.064727 0.508390 Al\n0.557406 0.935273 0.008390 Al\n0.380707 0.619293 0.784102 Si\n0.619293 0.380707 0.284102 Si\n0.242559 0.757441 0.185880 Si\n0.757441 0.242559 0.685880 Si\n0.076316 0.923684 0.471053 O\n0.923684 0.076316 0.971053 O\n0.803823 0.196177 0.552933 O\n0.196177 0.803823 0.052933 O\n0.579603 0.420397 0.438565 O\n0.420397 0.579603 0.938565 O\n0.721540 0.784609 0.709910 O\n0.278460 0.215391 0.209910 O\n0.215391 0.278460 0.709910 O\n0.784609 0.721540 0.209910 O\n0.973065 0.514256 0.703446 O\n0.026935 0.485744 0.203446 O\n0.485744 0.026935 0.703446 O\n0.514256 0.973065 0.203446 O\n0.883236 0.581456 0.306919 O\n0.116764 0.418544 0.806919 O\n0.418544 0.116764 0.306919 O\n0.581456 0.883236 0.806919 O\n0.163788 0.346665 0.280280 O\n0.836212 0.653335 0.780280 O\n0.653335 0.836212 0.280280 O\n0.346665 0.163788 0.780280 O\n0.024678 0.975322 0.919213 O\n0.975322 0.024678 0.419213 O\n0.163952 0.836048 0.638496 O\n0.836048 0.163952 0.138496 O\n0.657077 0.342923 0.595164 O\n0.342923 0.657077 0.095164 O\n0.401196 0.598804 0.590370 O\n0.598804 0.401196 0.090370 O\n0.901868 0.098132 0.565212 O\n0.098132 0.901868 0.065212 O\n0.215993 0.784007 0.381641 O\n0.784007 0.215993 0.881641 O\n0.728595 0.271405 0.446803 O\n0.271405 0.728595 0.946803 O\n0.474197 0.525803 0.426695 O\n0.525803 0.474197 0.926695 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 3.03528835966448,
"density_atomic": 0.08994753109412827,
"volume": 689.2907370088708,
"volume_molar": 6.695170714244454,
"formula_full": "Al20 Si4 O38",
"formula_reduced": "Al10Si2O19",
"formula_anonymous": "A2B10C19",
"energy": -491.58733203,
"energy_per_atom": -7.9288279359677425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.48133203,
"band_gap": 3.3187999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.947000Z",
"spacegroup": 36
},
{
"id": "mp-1247887",
"created_at": "2022-09-04T14:46:11.672712Z",
"structure_string": "Al10 Si2 O19\n1.0\n2.938959 0.000000 0.000000\n0.000000 7.555921 -0.023092\n0.000000 -0.146439 15.974214\nAl Si O\n10 2 19\ndirect\n0.000000 0.963657 0.995354 Al\n0.500000 0.239618 0.114037 Al\n0.500000 0.341515 0.415080 Al\n0.500000 0.644029 0.095364 Al\n0.500000 0.831722 0.830605 Al\n0.500000 0.644403 0.577691 Al\n0.500000 0.735343 0.396526 Al\n0.000000 0.488425 0.255983 Al\n0.000000 0.009138 0.510124 Al\n0.000000 0.494209 0.741770 Al\n0.500000 0.333700 0.936931 Si\n0.500000 0.129593 0.681465 Si\n0.000000 0.860750 0.413636 O\n0.000000 0.851021 0.890247 O\n0.500000 0.978903 0.748748 O\n0.500000 0.358782 0.205863 O\n0.500000 0.328347 0.725360 O\n0.500000 0.428685 0.031474 O\n0.500000 0.620245 0.301532 O\n0.500000 0.553064 0.473668 O\n0.500000 0.617686 0.784291 O\n0.500000 0.155821 0.481627 O\n0.500000 0.832830 0.032372 O\n0.500000 0.122010 0.951842 O\n0.500000 0.873428 0.557238 O\n0.000000 0.121584 0.091376 O\n0.000000 0.129536 0.627944 O\n0.000000 0.341990 0.354788 O\n0.000000 0.631589 0.152543 O\n0.000000 0.384638 0.890300 O\n0.000000 0.580143 0.633070 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.9490635834660752,
"density_atomic": 0.08739235187581913,
"volume": 354.7221162333484,
"volume_molar": 6.89092424078163,
"formula_full": "Al10 Si2 O19",
"formula_reduced": "Al10Si2O19",
"formula_anonymous": "A2B10C19",
"energy": -245.97729633,
"energy_per_atom": -7.934751494516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.92429633,
"band_gap": 3.7364000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.047000Z",
"spacegroup": 6
},
{
"id": "mp-16722",
"created_at": "2022-09-04T14:41:34.510926Z",
"structure_string": "Al40 V4\n1.0\n0.000000 7.226520 7.226520\n7.226520 0.000000 7.226520\n7.226520 7.226520 0.000000\nAl V\n40 4\ndirect\n0.625000 0.625000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.140196 0.859804 0.140196 Al\n0.390196 0.109804 0.109804 Al\n0.109804 0.390196 0.390196 Al\n0.390196 0.109804 0.390196 Al\n0.109804 0.109804 0.390196 Al\n0.390196 0.390196 0.109804 Al\n0.140196 0.140196 0.859804 Al\n0.859804 0.140196 0.140196 Al\n0.140196 0.859804 0.859804 Al\n0.859804 0.859804 0.140196 Al\n0.109804 0.390196 0.109804 Al\n0.859804 0.140196 0.859804 Al\n0.827624 0.302389 0.302389 Al\n0.682403 0.947611 0.422376 Al\n0.947611 0.682403 0.947611 Al\n0.947611 0.947611 0.682403 Al\n0.682403 0.422376 0.947611 Al\n0.947611 0.422376 0.682403 Al\n0.947611 0.682403 0.422376 Al\n0.302389 0.827624 0.302389 Al\n0.302389 0.302389 0.827624 Al\n0.827624 0.567597 0.302389 Al\n0.827624 0.302389 0.567597 Al\n0.302389 0.567597 0.302389 Al\n0.567597 0.827624 0.302389 Al\n0.567597 0.302389 0.827624 Al\n0.302389 0.302389 0.567597 Al\n0.422376 0.682403 0.947611 Al\n0.422376 0.947611 0.682403 Al\n0.682403 0.947611 0.947611 Al\n0.422376 0.947611 0.947611 Al\n0.947611 0.422376 0.947611 Al\n0.947611 0.947611 0.422376 Al\n0.302389 0.827624 0.567597 Al\n0.302389 0.567597 0.827624 Al\n0.567597 0.302389 0.302389 Al\n0.125000 0.125000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Al",
"V"
],
"chemical_system": "Al-V",
"density": 2.822717753835249,
"density_atomic": 0.05829550299893937,
"volume": 754.7752011128636,
"volume_molar": 10.330369325588576,
"formula_full": "Al40 V4",
"formula_reduced": "Al10V",
"formula_anonymous": "AB10",
"energy": -190.24918074,
"energy_per_atom": -4.323845016818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.24918074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.259000Z",
"spacegroup": 227
},
{
"id": "mp-760795",
"created_at": "2022-09-04T14:46:04.571891Z",
"structure_string": "Al10 Zn1 O16\n1.0\n9.272831 -2.857774 0.000000\n9.272831 2.857774 0.000000\n8.392099 0.000000 4.870825\nAl Zn O\n10 1 16\ndirect\n0.501646 0.501646 0.501646 Al\n0.307746 0.307746 0.307746 Al\n0.249738 0.755342 0.755342 Al\n0.755342 0.249738 0.755342 Al\n0.240569 0.755884 0.240569 Al\n0.811108 0.811108 0.811108 Al\n0.240569 0.240569 0.755884 Al\n0.755342 0.755342 0.249738 Al\n0.755884 0.240569 0.240569 Al\n0.690289 0.690289 0.690289 Al\n0.189804 0.189804 0.189804 Zn\n0.399644 0.399644 0.836027 O\n0.399644 0.836027 0.399644 O\n0.376757 0.376757 0.376757 O\n0.117595 0.622998 0.117595 O\n0.877714 0.877714 0.877714 O\n0.117595 0.117595 0.622998 O\n0.149237 0.611506 0.611506 O\n0.622998 0.117595 0.117595 O\n0.836027 0.399644 0.399644 O\n0.879485 0.879485 0.381427 O\n0.381427 0.879485 0.879485 O\n0.879485 0.381427 0.879485 O\n0.624594 0.624594 0.624594 O\n0.116741 0.116741 0.116741 O\n0.611506 0.149237 0.611506 O\n0.611506 0.611506 0.149237 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Al",
"Zn",
"O"
],
"chemical_system": "Al-O-Zn",
"density": 3.8029589448040313,
"density_atomic": 0.10459020558167924,
"volume": 258.1503674253176,
"volume_molar": 5.757843888448079,
"formula_full": "Al10 Zn1 O16",
"formula_reduced": "Al10ZnO16",
"formula_anonymous": "AB10C16",
"energy": -206.99651668,
"energy_per_atom": -7.666537654814816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.00451668,
"band_gap": 4.2410000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.830000Z",
"spacegroup": 160
}
]
}