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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=118",
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"results": [
{
"id": "mp-1096538",
"created_at": "2022-09-04T14:46:00.002287Z",
"structure_string": "Al2 Ni1 Pt1\n1.0\n-4.677771 5.733713 7.852329\n4.677771 -5.733713 7.852329\n4.677771 5.733713 -7.852329\nAl Ni Pt\n2 1 1\ndirect\n0.500000 0.250699 0.750699 Al\n0.500000 0.749301 0.249301 Al\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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"Pt"
],
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"density_atomic": 0.0047481737716066974,
"volume": 842.429151165306,
"volume_molar": 126.83067321611979,
"formula_full": "Al2 Ni1 Pt1",
"formula_reduced": "Al2NiPt",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:19.309000Z",
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},
{
"id": "mp-867775",
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"structure_string": "Al2 Ni1 Ru1\n1.0\n0.000000 2.942245 2.942245\n2.942245 0.000000 2.942245\n2.942245 2.942245 0.000000\nAl Ni Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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],
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"volume": 50.94088622067072,
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"formula_full": "Al2 Ni1 Ru1",
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"band_gap": 0.0,
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"total_magnetization": 1.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.705000Z",
"spacegroup": 225
},
{
"id": "mp-8022",
"created_at": "2022-09-04T14:39:07.311946Z",
"structure_string": "Al2 O1\n1.0\n0.000000 2.845710 2.845710\n2.845710 0.000000 2.845710\n2.845710 2.845710 0.000000\nAl O\n2 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
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"elements": [
"Al",
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],
"chemical_system": "Al-O",
"density": 2.520648916971109,
"density_atomic": 0.06509075949266424,
"volume": 46.08949140220282,
"volume_molar": 9.251913492695838,
"formula_full": "Al2 O1",
"formula_reduced": "Al2O",
"formula_anonymous": "AB2",
"energy": -12.86371721,
"energy_per_atom": -4.287905736666667,
"energy_above_hull": null,
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"energy_uncorrected": -12.17671721,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0033274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.999000Z",
"spacegroup": 225
},
{
"id": "mp-1245110",
"created_at": "2022-09-04T14:40:55.520733Z",
"structure_string": "Al36 O18\n1.0\n5.704650 0.015562 -0.055641\n2.866135 4.875769 0.027300\n-0.483745 0.546659 49.776383\nAl O\n36 18\ndirect\n0.456356 0.512882 0.999821 Al\n0.956689 0.513055 0.999727 Al\n0.457695 0.013401 0.999069 Al\n0.139051 0.165409 0.046722 Al\n0.133806 0.665583 0.047188 Al\n0.635227 0.669247 0.046629 Al\n0.635717 0.165875 0.046872 Al\n0.314576 0.321218 0.093093 Al\n0.314686 0.821177 0.092989 Al\n0.812442 0.821467 0.093421 Al\n0.814552 0.321792 0.092192 Al\n0.989384 0.477989 0.139746 Al\n0.493666 0.473814 0.139611 Al\n0.488684 0.975752 0.140144 Al\n0.989454 0.980494 0.139675 Al\n0.169270 0.133955 0.186750 Al\n0.665888 0.130867 0.186437 Al\n0.668672 0.634698 0.186734 Al\n0.169035 0.634300 0.184494 Al\n0.846773 0.286809 0.231701 Al\n0.340587 0.783637 0.231554 Al\n0.349931 0.297734 0.232688 Al\n0.852877 0.787637 0.231843 Al\n0.946004 0.378929 0.280072 Al\n0.474300 0.983569 0.292359 Al\n0.439114 0.463535 0.310438 Al\n0.991970 0.975137 0.328468 Al\n0.279286 0.726566 0.374083 Al\n0.810735 0.298918 0.386834 Al\n0.675847 0.840563 0.392744 Al\n0.250151 0.393023 0.419662 Al\n0.218833 0.955327 0.437815 Al\n0.163946 0.674911 0.480399 Al\n0.538087 0.122781 0.479043 Al\n0.896353 0.394233 0.485986 Al\n0.957003 0.013097 0.000139 Al\n0.242049 0.406316 0.286893 O\n0.528210 0.958618 0.256173 O\n0.645082 0.602981 0.299839 O\n0.137317 0.054249 0.301780 O\n0.657629 0.090845 0.316416 O\n0.236531 0.629804 0.338439 O\n0.022741 0.074244 0.362032 O\n0.642352 0.618404 0.367702 O\n0.042464 0.665873 0.393250 O\n0.551523 0.209259 0.394320 O\n0.416697 0.796057 0.407805 O\n0.991993 0.275374 0.417378 O\n0.183243 0.652946 0.443862 O\n0.435425 0.107295 0.445215 O\n0.077621 0.032453 0.473866 O\n0.796713 0.773434 0.486966 O\n0.572238 0.430379 0.484484 O\n0.219972 0.344415 0.496069 O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 1.5131561570459229,
"density_atomic": 0.03907425696216033,
"volume": 1381.9840528840718,
"volume_molar": 15.412041656561415,
"formula_full": "Al36 O18",
"formula_reduced": "Al2O",
"formula_anonymous": "AB2",
"energy": -316.78746061,
"energy_per_atom": -5.86643445574074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -304.42146061,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.535000Z",
"spacegroup": 1
},
{
"id": "mp-1245215",
"created_at": "2022-09-04T14:47:00.985737Z",
"structure_string": "Al36 O18\n1.0\n5.605583 0.064038 -0.018773\n2.858849 4.931244 0.027185\n-0.141646 0.358814 50.173018\nAl O\n36 18\nSelective dynamics\ndirect\n0.492068 0.507948 0.001058 T T T Al\n0.992314 0.507576 0.001381 T T T Al\n0.492367 0.007719 0.001258 T T T Al\n0.162726 0.170450 0.048738 T T T Al\n0.163628 0.671100 0.048585 T T T Al\n0.663246 0.670335 0.048749 T T T Al\n0.664311 0.171439 0.048600 T T T Al\n0.333325 0.333350 0.095239 F F F Al\n0.333325 0.833350 0.095239 F F F Al\n0.833325 0.833350 0.095239 F F F Al\n0.833325 0.333350 0.095239 F F F Al\n0.999992 0.500017 0.142858 F F F Al\n0.499992 0.500017 0.142858 F F F Al\n0.499992 0.000017 0.142858 F F F Al\n0.999992 0.000017 0.142858 F F F Al\n0.177437 0.165990 0.188460 T T T Al\n0.673616 0.160473 0.189026 T T T Al\n0.677631 0.667830 0.188673 T T T Al\n0.173567 0.662641 0.189506 T T T Al\n0.853626 0.331445 0.232936 T T T Al\n0.356565 0.835838 0.233365 T T T Al\n0.359403 0.336526 0.239022 T T T Al\n0.859166 0.844007 0.241187 T T T Al\n0.953089 0.428234 0.281365 T T T Al\n0.508618 0.952835 0.293816 T T T Al\n0.430689 0.442046 0.309035 T T T Al\n0.977319 0.984540 0.324831 T T T Al\n0.254887 0.704178 0.368855 T T T Al\n0.789378 0.285973 0.381935 T T T Al\n0.647919 0.831395 0.385101 T T T Al\n0.220200 0.380731 0.416415 T T T Al\n0.193740 0.936450 0.430013 T T T Al\n0.090522 0.668003 0.475912 T T T Al\n0.500731 0.078667 0.477468 T T T Al\n0.816147 0.348055 0.486497 T T T Al\n0.992173 0.007870 0.001026 T T T Al\n0.338487 0.327779 0.279463 T T T O\n0.853443 0.799716 0.278310 T T T O\n0.624605 0.590738 0.300888 T T T O\n0.132141 0.100920 0.302280 T T T O\n0.621147 0.100042 0.321805 T T T O\n0.183470 0.631813 0.333372 T T T O\n0.027298 0.055908 0.358953 T T T O\n0.622412 0.592809 0.361572 T T T O\n0.017422 0.649618 0.389158 T T T O\n0.527532 0.193601 0.390178 T T T O\n0.403910 0.772637 0.401833 T T T O\n0.965328 0.259398 0.412370 T T T O\n0.167182 0.646107 0.439818 T T T O\n0.375541 0.098604 0.442780 T T T O\n0.864007 0.039347 0.471579 T T T O\n0.759849 0.686803 0.482275 T T T O\n0.443423 0.445300 0.487683 T T T O\n0.177641 0.187322 0.494087 T T T O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 1.5179332489748465,
"density_atomic": 0.039197615887604634,
"volume": 1377.6348070464226,
"volume_molar": 15.363538377609252,
"formula_full": "Al36 O18",
"formula_reduced": "Al2O",
"formula_anonymous": "AB2",
"energy": -316.79082159,
"energy_per_atom": -5.866496696111112,
"energy_above_hull": null,
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"energy_uncorrected": -304.42482159,
"band_gap": 0.0,
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"total_magnetization": 0.0004319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.660000Z",
"spacegroup": 1
},
{
"id": "mp-1245323",
"created_at": "2022-09-04T14:39:09.222168Z",
"structure_string": "Al40 O60\n1.0\n10.193517 0.412527 -0.595361\n0.379613 10.307666 0.113041\n-0.557371 0.107069 10.670602\nAl O\n40 60\ndirect\n0.350269 0.571433 0.381950 Al\n0.433958 0.007669 0.635566 Al\n0.920634 0.707970 0.555256 Al\n0.972450 0.630858 0.943606 Al\n0.373182 0.864414 0.874118 Al\n0.945001 0.135063 0.660603 Al\n0.337183 0.296475 0.538077 Al\n0.942160 0.971305 0.969701 Al\n0.191663 0.763920 0.054301 Al\n0.070464 0.393929 0.688122 Al\n0.785416 0.670261 0.199832 Al\n0.700851 0.228615 0.085184 Al\n0.718009 0.967472 0.229965 Al\n0.453186 0.708466 0.625635 Al\n0.093219 0.863506 0.771518 Al\n0.975758 0.180124 0.105121 Al\n0.863562 0.371816 0.886476 Al\n0.845296 0.205630 0.382269 Al\n0.463217 0.043067 0.361502 Al\n0.415165 0.309267 0.014334 Al\n0.480136 0.302771 0.291745 Al\n0.787948 0.830820 0.769767 Al\n0.497420 0.774064 0.323376 Al\n0.225250 0.915077 0.242621 Al\n0.179011 0.593819 0.614042 Al\n0.142625 0.125514 0.440949 Al\n0.723319 0.988655 0.522319 Al\n0.473622 0.536988 0.163482 Al\n0.719704 0.518733 0.387512 Al\n0.672818 0.610881 0.943533 Al\n0.128156 0.448282 0.098475 Al\n0.778406 0.546240 0.700676 Al\n0.308210 0.556898 0.840498 Al\n0.203508 0.293106 0.291400 Al\n0.176058 0.127175 0.872413 Al\n0.040825 0.573213 0.375739 Al\n0.475950 0.261621 0.795428 Al\n0.986997 0.871733 0.278915 Al\n0.608500 0.033396 0.927986 Al\n0.643355 0.258620 0.542822 Al\n0.573351 0.926865 0.287208 O\n0.319828 0.203973 0.918464 O\n0.795968 0.844056 0.601498 O\n0.622951 0.668274 0.695261 O\n0.986485 0.452624 0.969793 O\n0.078179 0.219362 0.740509 O\n0.308004 0.118645 0.546666 O\n0.587813 0.220212 0.931851 O\n0.953421 0.007226 0.136264 O\n0.378400 0.660569 0.236829 O\n0.505038 0.087945 0.764186 O\n0.108090 0.986857 0.348878 O\n0.763152 0.134610 0.614426 O\n0.754837 0.341906 0.454331 O\n0.550300 0.978819 0.525632 O\n0.564754 0.580194 0.046930 O\n0.824577 0.832019 0.209666 O\n0.835213 0.249165 0.990504 O\n0.718398 0.480826 0.846692 O\n0.358702 0.175814 0.267248 O\n0.820809 0.652590 0.034621 O\n0.224332 0.965842 0.818723 O\n0.129581 0.609939 0.039079 O\n0.550580 0.295082 0.142742 O\n0.403249 0.854500 0.695867 O\n0.347633 0.605511 0.687219 O\n0.771279 0.592209 0.538325 O\n0.124479 0.468382 0.267591 O\n0.221385 0.381092 0.613998 O\n0.301499 0.715655 0.914813 O\n0.679797 0.059762 0.093172 O\n0.331461 0.426524 0.113114 O\n0.017281 0.534270 0.550098 O\n0.891948 0.394219 0.721513 O\n0.635593 0.743092 0.817338 O\n0.208155 0.615865 0.451222 O\n0.844713 0.235548 0.219897 O\n0.468558 0.673694 0.468081 O\n0.268812 0.909306 0.087207 O\n0.646869 0.673924 0.290721 O\n0.116505 0.785929 0.207931 O\n0.116142 0.273659 0.135192 O\n0.033259 0.817629 0.929111 O\n0.504660 0.307862 0.629533 O\n0.985738 0.164387 0.502453 O\n0.362779 0.903360 0.355693 O\n0.790803 0.036125 0.378700 O\n0.554084 0.460402 0.312408 O\n0.144088 0.522081 0.782681 O\n0.082521 0.750722 0.650672 O\n0.879012 0.669544 0.784960 O\n0.962987 0.981621 0.734195 O\n0.866233 0.539268 0.300025 O\n0.515863 0.904361 0.956514 O\n0.418649 0.414706 0.872526 O\n0.041895 0.105410 0.958392 O\n0.970178 0.746246 0.404127 O\n0.563711 0.188062 0.407817 O\n0.354120 0.386529 0.393490 O\n0.775785 0.953064 0.885967 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0344871697116456,
"density_atomic": 0.089612985334067,
"volume": 1115.909704684108,
"volume_molar": 6.72016531705773,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -747.6701858,
"energy_per_atom": -7.476701858,
"energy_above_hull": null,
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"energy_uncorrected": -719.7701858,
"band_gap": 1.705699999999999,
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"updated_at": "2021-11-28T01:34:41.766000Z",
"spacegroup": 1
},
{
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"id": "mp-1245055",
"created_at": "2022-09-04T14:47:13.395378Z",
"structure_string": "Al40 O60\n1.0\n10.008200 -0.442973 -0.121157\n-0.439796 10.107508 -0.299202\n-0.125461 -0.302644 10.431133\nAl O\n40 60\ndirect\n0.753791 0.587847 0.516274 Al\n0.693304 0.814512 0.384134 Al\n0.487689 0.837278 0.769622 Al\n0.843748 0.563833 0.003867 Al\n0.865986 0.312261 0.106527 Al\n0.286859 0.864016 0.596252 Al\n0.197778 0.538849 0.549936 Al\n0.985058 0.270884 0.565588 Al\n0.401587 0.438249 0.238852 Al\n0.804983 0.338156 0.827072 Al\n0.462042 0.657441 0.484461 Al\n0.267640 0.535204 0.844990 Al\n0.683282 0.304244 0.443904 Al\n0.787358 0.054090 0.585212 Al\n0.719337 0.069955 0.949509 Al\n0.974547 0.836003 0.639534 Al\n0.319267 0.135542 0.120306 Al\n0.013032 0.058847 0.807918 Al\n0.600188 0.542047 0.766116 Al\n0.496486 0.061103 0.430108 Al\n0.564496 0.124021 0.740129 Al\n0.115369 0.567923 0.171264 Al\n0.968876 0.559350 0.722534 Al\n0.168521 0.758610 0.349289 Al\n0.367743 0.650922 0.099187 Al\n0.363245 0.327995 0.512135 Al\n0.023783 0.093019 0.081190 Al\n0.581388 0.225093 0.178651 Al\n0.783592 0.791840 0.810673 Al\n0.142714 0.021439 0.437505 Al\n0.783586 0.043210 0.266205 Al\n0.636943 0.554864 0.194329 Al\n0.472369 0.937791 0.168212 Al\n0.466790 0.382461 0.937908 Al\n0.209092 0.917533 0.913761 Al\n0.688453 0.827591 0.075720 Al\n0.120335 0.297746 0.313739 Al\n0.276076 0.233797 0.787166 Al\n0.995889 0.826723 0.158839 Al\n0.889219 0.525187 0.300182 Al\n0.831314 0.879980 0.193961 O\n0.162195 0.184528 0.163552 O\n0.732906 0.172959 0.794102 O\n0.037599 0.880160 0.799768 O\n0.511005 0.246649 0.490544 O\n0.925986 0.387325 0.706892 O\n0.081892 0.410074 0.483862 O\n0.321596 0.997470 0.476972 O\n0.704188 0.228464 0.048767 O\n0.918292 0.662850 0.595040 O\n0.437735 0.260443 0.070386 O\n0.970530 0.115432 0.657590 O\n0.066815 0.168276 0.420809 O\n0.789098 0.464319 0.159351 O\n0.270932 0.671494 0.954620 O\n0.815871 0.895920 0.675111 O\n0.677041 0.170666 0.316157 O\n0.911050 0.401928 0.962774 O\n0.661628 0.485774 0.619661 O\n0.110596 0.898267 0.554756 O\n0.432497 0.097651 0.251157 O\n0.927396 0.124378 0.942088 O\n0.506296 0.780772 0.099630 O\n0.775476 0.899651 0.943959 O\n0.640536 0.712774 0.510772 O\n0.336289 0.975549 0.045340 O\n0.868243 0.639211 0.840817 O\n0.255227 0.369793 0.895856 O\n0.245774 0.728845 0.204505 O\n0.185451 0.096595 0.859691 O\n0.641325 0.003496 0.116737 O\n0.372281 0.506780 0.546781 O\n0.571356 0.384143 0.271014 O\n0.011046 0.400354 0.219444 O\n0.807213 0.221575 0.529196 O\n0.903888 0.153669 0.188402 O\n0.073052 0.931048 0.045634 O\n0.244503 0.701906 0.487446 O\n0.471804 0.603869 0.314952 O\n0.090400 0.902079 0.306133 O\n0.548944 0.905398 0.337217 O\n0.454751 0.234123 0.806447 O\n0.260013 0.489229 0.152664 O\n0.665702 0.433471 0.877568 O\n0.443867 0.793354 0.604803 O\n0.488779 0.511443 0.080844 O\n0.150261 0.570651 0.714997 O\n0.715537 0.659012 0.062108 O\n0.613714 0.721209 0.793171 O\n0.760315 0.657652 0.319503 O\n0.309651 0.876215 0.773939 O\n0.596933 0.045853 0.585948 O\n0.804725 0.445962 0.424500 O\n0.437405 0.510525 0.813323 O\n0.250844 0.257924 0.623675 O\n0.039503 0.629739 0.325482 O\n0.563122 0.989252 0.843894 O\n0.991556 0.656104 0.087954 O\n0.299060 0.335999 0.347619 O\n0.802581 0.963367 0.426383 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.2186283050244024,
"density_atomic": 0.09505095093922347,
"volume": 1052.0673282263215,
"volume_molar": 6.335697539576028,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -767.6632980100001,
"energy_per_atom": -7.676632980100001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -726.44329801,
"band_gap": 3.9786,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.083000Z",
"spacegroup": 1
}
]
}