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=122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=120",
"results": [
{
"id": "mp-1245254",
"created_at": "2022-09-04T14:44:57.579938Z",
"structure_string": "Al40 O60\n1.0\n10.237888 0.099036 0.103581\n0.078934 10.163025 -0.138904\n0.096258 -0.132024 10.715699\nAl O\n40 60\ndirect\n0.775763 0.530205 0.588520 Al\n0.855785 0.690356 0.348050 Al\n0.516366 0.899774 0.780809 Al\n0.793504 0.713084 0.012812 Al\n0.818633 0.493077 0.182589 Al\n0.284517 0.806381 0.533245 Al\n0.203932 0.497473 0.601782 Al\n0.957307 0.250314 0.515600 Al\n0.322717 0.434258 0.367124 Al\n0.814628 0.252524 0.959668 Al\n0.612347 0.753618 0.540473 Al\n0.312729 0.709815 0.788344 Al\n0.560943 0.217412 0.405016 Al\n0.852421 0.942363 0.479218 Al\n0.697900 0.003017 0.996374 Al\n0.022779 0.635980 0.803829 Al\n0.323522 0.207936 0.170669 Al\n0.062929 0.026421 0.673435 Al\n0.632029 0.611859 0.802994 Al\n0.529748 0.031887 0.562842 Al\n0.652663 0.209729 0.721846 Al\n0.098925 0.380904 0.036925 Al\n0.911209 0.393806 0.761962 Al\n0.119305 0.842151 0.295459 Al\n0.284840 0.613637 0.130612 Al\n0.453128 0.454517 0.676384 Al\n0.013628 0.061193 0.076663 Al\n0.595158 0.345853 0.187763 Al\n0.823220 0.851288 0.757432 Al\n0.237095 0.091788 0.490511 Al\n0.824559 0.126152 0.296496 Al\n0.517244 0.645624 0.242766 Al\n0.618931 0.926453 0.318560 Al\n0.493965 0.251204 0.927885 Al\n0.256818 0.024674 0.924603 Al\n0.463358 0.899530 0.076434 Al\n0.097758 0.179334 0.264187 Al\n0.279037 0.206832 0.731626 Al\n0.088996 0.766290 0.007400 Al\n0.051792 0.445607 0.315685 Al\n0.072258 0.991710 0.226361 O\n0.152137 0.199478 0.076707 O\n0.645310 0.166571 0.942319 O\n0.970614 0.812578 0.395477 O\n0.363868 0.127002 0.595425 O\n0.807558 0.251468 0.782748 O\n0.023402 0.290327 0.376710 O\n0.098985 0.179406 0.584951 O\n0.745870 0.363004 0.082325 O\n0.157224 0.501682 0.438396 O\n0.460752 0.290317 0.087941 O\n0.896787 0.978191 0.656725 O\n0.876833 0.113978 0.456337 O\n0.632386 0.512385 0.234321 O\n0.171676 0.692956 0.876087 O\n0.680549 0.918617 0.517941 O\n0.686534 0.231872 0.290135 O\n0.971630 0.349488 0.920028 O\n0.793573 0.532627 0.759467 O\n0.175900 0.944820 0.566934 O\n0.512392 0.048320 0.394016 O\n0.861303 0.085675 0.997695 O\n0.426638 0.732777 0.116446 O\n0.798078 0.865183 0.926110 O\n0.600702 0.551622 0.614697 O\n0.344288 0.030028 0.081268 O\n0.947438 0.745389 0.711805 O\n0.056351 0.490101 0.713355 O\n0.146135 0.728733 0.158221 O\n0.155312 0.091802 0.796247 O\n0.607799 0.953723 0.152749 O\n0.376310 0.461849 0.525069 O\n0.457308 0.316187 0.319945 O\n0.887885 0.519060 0.345489 O\n0.614349 0.212118 0.558436 O\n0.938075 0.180941 0.190472 O\n0.105013 0.937549 0.982340 O\n0.262543 0.811359 0.374874 O\n0.367929 0.563025 0.266306 O\n0.251567 0.126732 0.332466 O\n0.571455 0.761075 0.357363 O\n0.361390 0.163513 0.871421 O\n0.231048 0.490144 0.028492 O\n0.540117 0.338644 0.784663 O\n0.453320 0.849768 0.589900 O\n0.449203 0.601271 0.792485 O\n0.248193 0.674294 0.635712 O\n0.815802 0.683574 0.178818 O\n0.660143 0.628865 0.962503 O\n0.771165 0.677204 0.498206 O\n0.344570 0.879668 0.826283 O\n0.583719 0.045758 0.722499 O\n0.869799 0.380775 0.584576 O\n0.654499 0.781068 0.727308 O\n0.285847 0.379484 0.714409 O\n0.995383 0.452176 0.155457 O\n0.554195 0.918386 0.937405 O\n0.954839 0.664914 0.962558 O\n0.218737 0.348794 0.248435 O\n0.787763 0.956618 0.309393 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0381322774968402,
"density_atomic": 0.08972063086763726,
"volume": 1114.5708521324113,
"volume_molar": 6.712102558534527,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -765.51440356,
"energy_per_atom": -7.6551440356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.29440356,
"band_gap": 3.4308000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.743000Z",
"spacegroup": 1
},
{
"id": "mp-1244909",
"created_at": "2022-09-04T14:44:28.266422Z",
"structure_string": "Al40 O60\n1.0\n10.968311 0.414557 -0.181780\n0.390365 9.935079 -0.344608\n-0.172545 -0.339802 9.980008\nAl O\n40 60\ndirect\n0.378401 0.591798 0.358185 Al\n0.397859 0.007259 0.908315 Al\n0.904721 0.680219 0.612749 Al\n0.981111 0.500503 0.840948 Al\n0.249314 0.809849 0.778523 Al\n0.888498 0.212809 0.664482 Al\n0.325516 0.266418 0.599980 Al\n0.918260 0.065526 0.018864 Al\n0.311920 0.785105 0.098150 Al\n0.099080 0.357871 0.612358 Al\n0.813761 0.558490 0.147352 Al\n0.646238 0.179881 0.982815 Al\n0.745391 0.149329 0.262551 Al\n0.490339 0.854955 0.618931 Al\n0.005970 0.915832 0.749065 Al\n0.982485 0.314126 0.119720 Al\n0.771731 0.366983 0.903668 Al\n0.997121 0.100883 0.304133 Al\n0.517285 0.992144 0.400542 Al\n0.335666 0.303693 0.028066 Al\n0.488561 0.286958 0.243681 Al\n0.834734 0.769787 0.932490 Al\n0.621855 0.734002 0.310403 Al\n0.109925 0.854889 0.248771 Al\n0.177278 0.618883 0.592282 Al\n0.262014 0.003036 0.394625 Al\n0.776588 0.952489 0.511424 Al\n0.510494 0.546118 0.090264 Al\n0.855367 0.423665 0.434165 Al\n0.609070 0.661858 0.856719 Al\n0.158239 0.545657 0.085435 Al\n0.625978 0.578657 0.562018 Al\n0.328016 0.554851 0.843468 Al\n0.229207 0.310864 0.326086 Al\n0.139557 0.137690 0.838127 Al\n0.062279 0.598570 0.345526 Al\n0.522820 0.344985 0.735950 Al\n0.860780 0.858934 0.238322 Al\n0.591384 0.919826 0.072056 Al\n0.632197 0.247377 0.516450 Al\n0.548580 0.885931 0.251266 O\n0.303176 0.161625 0.919064 O\n0.876791 0.859316 0.621760 O\n0.578833 0.706829 0.687115 O\n0.024964 0.478671 0.012525 O\n0.187981 0.222509 0.689220 O\n0.300668 0.170026 0.433297 O\n0.617393 0.313693 0.873019 O\n0.990612 0.959404 0.163794 O\n0.402042 0.649421 0.190211 O\n0.548128 0.054141 0.951550 O\n0.103484 0.994982 0.397914 O\n0.753308 0.141279 0.599539 O\n0.609749 0.416250 0.613696 O\n0.613426 0.931697 0.539195 O\n0.485062 0.586256 0.919481 O\n0.858559 0.716643 0.100081 O\n0.797394 0.166219 0.931490 O\n0.729733 0.545389 0.891646 O\n0.332422 0.239907 0.190856 O\n0.829258 0.395950 0.069832 O\n0.996153 0.092500 0.722511 O\n0.161416 0.715209 0.136548 O\n0.473058 0.380357 0.085651 O\n0.389767 0.907571 0.751867 O\n0.314086 0.647696 0.689273 O\n0.786961 0.571100 0.537098 O\n0.162621 0.473722 0.245591 O\n0.217598 0.396527 0.507699 O\n0.268906 0.716977 0.926415 O\n0.628336 0.220282 0.156254 O\n0.265605 0.459477 0.978320 O\n0.022766 0.582076 0.517615 O\n0.891790 0.358721 0.783873 O\n0.668230 0.805226 0.941254 O\n0.232274 0.653911 0.425704 O\n0.885675 0.184479 0.185017 O\n0.532598 0.656709 0.430721 O\n0.263668 0.912078 0.232985 O\n0.649932 0.598746 0.180449 O\n0.997522 0.763281 0.319682 O\n0.081958 0.246175 0.271057 O\n0.163745 0.960013 0.844608 O\n0.491032 0.209695 0.615802 O\n0.955950 0.310775 0.535752 O\n0.392980 0.920584 0.478712 O\n0.848136 0.034432 0.373783 O\n0.737363 0.311105 0.393122 O\n0.108223 0.494201 0.736138 O\n0.108305 0.779188 0.675906 O\n0.907167 0.660431 0.795033 O\n0.917922 0.911953 0.903619 O\n0.911778 0.501647 0.291722 O\n0.425416 0.884674 0.030233 O\n0.369735 0.395975 0.746398 O\n0.040845 0.185096 0.987562 O\n0.761004 0.800669 0.366069 O\n0.566648 0.151871 0.369752 O\n0.429635 0.418907 0.361395 O\n0.741524 0.976661 0.143195 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.122748809308417,
"density_atomic": 0.09221948474315753,
"volume": 1084.36953728935,
"volume_molar": 6.530225989412536,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -772.20958222,
"energy_per_atom": -7.7220958222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -730.98958222,
"band_gap": 3.8764,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.402000Z",
"spacegroup": 1
},
{
"id": "mp-1245063",
"created_at": "2022-09-04T14:46:18.381618Z",
"structure_string": "Al40 O60\n1.0\n10.618126 -0.218338 -0.161457\n-0.210856 10.121814 -0.283360\n-0.137323 -0.285688 10.035193\nAl O\n40 60\ndirect\n0.797975 0.368947 0.629209 Al\n0.635431 0.560837 0.649487 Al\n0.001631 0.756095 0.722220 Al\n0.722196 0.453932 0.942441 Al\n0.801111 0.662343 0.457274 Al\n0.108521 0.448756 0.751371 Al\n0.329957 0.335278 0.356474 Al\n0.930766 0.334388 0.992303 Al\n0.458914 0.549023 0.080638 Al\n0.741170 0.847201 0.713274 Al\n0.346892 0.649680 0.323005 Al\n0.445281 0.096377 0.783668 Al\n0.566589 0.182764 0.260101 Al\n0.697213 0.088376 0.523020 Al\n0.458117 0.716926 0.800865 Al\n0.211931 0.750507 0.097950 Al\n0.227948 0.128017 0.598979 Al\n0.142332 0.145296 0.897588 Al\n0.227862 0.891926 0.860037 Al\n0.583651 0.818014 0.452246 Al\n0.510161 0.273336 0.548650 Al\n0.056204 0.720212 0.316193 Al\n0.981755 0.480178 0.503191 Al\n0.044401 0.009759 0.427451 Al\n0.324669 0.987391 0.316372 Al\n0.975692 0.190876 0.703526 Al\n0.830308 0.928865 0.268712 Al\n0.667282 0.410633 0.342562 Al\n0.706687 0.139857 0.821525 Al\n0.306002 0.529308 0.593618 Al\n0.879986 0.223359 0.297566 Al\n0.523359 0.936838 0.013054 Al\n0.652395 0.680886 0.190244 Al\n0.419199 0.422522 0.812075 Al\n0.126010 0.219809 0.209592 Al\n0.917435 0.942491 0.949561 Al\n0.373468 0.206219 0.028351 Al\n0.215390 0.431136 0.092495 Al\n0.008062 0.628860 0.953796 Al\n0.281412 0.843650 0.558535 Al\n0.293534 0.158481 0.274371 O\n0.272885 0.465689 0.757373 O\n0.867804 0.787289 0.613056 O\n0.623525 0.721102 0.759898 O\n0.961664 0.363428 0.691613 O\n0.799292 0.180853 0.656402 O\n0.898602 0.336585 0.438176 O\n0.042920 0.080310 0.587463 O\n0.499683 0.337307 0.318625 O\n0.190014 0.381609 0.261602 O\n0.439672 0.264153 0.869153 O\n0.212854 0.986567 0.451202 O\n0.557175 0.118645 0.421611 O\n0.030005 0.597386 0.771589 O\n0.153074 0.838866 0.686237 O\n0.657876 0.361369 0.514452 O\n0.423371 0.858651 0.416965 O\n0.197634 0.232728 0.047903 O\n0.699405 0.451479 0.767112 O\n0.137947 0.483876 0.563853 O\n0.489797 0.098525 0.117593 O\n0.082892 0.981085 0.915084 O\n0.292479 0.887462 0.173348 O\n0.801601 0.986636 0.821431 O\n0.569787 0.170466 0.677517 O\n0.716693 0.808348 0.329361 O\n0.628338 0.664188 0.509705 O\n0.823157 0.537141 0.578652 O\n0.211253 0.729333 0.394449 O\n0.306344 0.068018 0.905433 O\n0.610814 0.817200 0.085579 O\n0.628996 0.532886 0.064545 O\n0.716608 0.266014 0.247074 O\n0.921065 0.774940 0.885731 O\n0.961815 0.620040 0.407483 O\n0.966185 0.281409 0.153356 O\n0.973754 0.869265 0.344803 O\n0.352392 0.510821 0.423811 O\n0.099238 0.451657 0.961659 O\n0.734267 0.563060 0.302904 O\n0.402693 0.850070 0.897511 O\n0.878047 0.505850 0.988235 O\n0.448484 0.578092 0.904181 O\n0.862071 0.969521 0.109276 O\n0.341918 0.010607 0.658416 O\n0.286330 0.601221 0.142600 O\n0.494560 0.643279 0.241660 O\n0.806498 0.069621 0.382254 O\n0.381833 0.387387 0.078870 O\n0.977704 0.196089 0.884605 O\n0.175991 0.742034 0.931284 O\n0.364555 0.704678 0.642628 O\n0.755591 0.278022 0.938934 O\n0.659404 0.928018 0.579034 O\n0.166315 0.222726 0.742186 O\n0.055194 0.694893 0.140770 O\n0.575296 0.036921 0.879937 O\n0.480057 0.457836 0.649063 O\n0.336389 0.255428 0.524284 O\n0.032351 0.130581 0.315008 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1442185333604087,
"density_atomic": 0.09285351809343874,
"volume": 1076.9651172438048,
"volume_molar": 6.485635529652096,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -768.96037807,
"energy_per_atom": -7.689603780700001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.74037807,
"band_gap": 3.859700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.636000Z",
"spacegroup": 1
},
{
"id": "mp-685036",
"created_at": "2022-09-04T14:45:41.268884Z",
"structure_string": "Al16 O24\n1.0\n-5.654784 0.000000 0.000000\n2.798666 4.917620 0.000000\n-0.153778 -0.507183 -13.631238\nAl O\n16 24\ndirect\n0.816777 0.154007 0.961696 Al\n0.312862 0.136578 0.834263 Al\n0.122809 0.791859 0.660459 Al\n0.303667 0.642362 0.839165 Al\n0.814673 0.631077 0.833828 Al\n0.654093 0.844059 0.287103 Al\n0.942298 0.939506 0.489833 Al\n0.316487 0.163612 0.333966 Al\n0.145115 0.320603 0.643777 Al\n0.642070 0.817613 0.666923 Al\n0.499365 0.023299 0.495463 Al\n0.665781 0.327793 0.173353 Al\n0.978964 0.465405 0.380241 Al\n0.134392 0.324060 0.172088 Al\n0.145717 0.821697 0.062651 Al\n0.492220 0.507081 0.013509 Al\n0.635946 0.321633 0.910536 O\n0.002523 0.496774 0.751579 O\n0.166141 0.320833 0.913092 O\n0.141639 0.815025 0.913925 O\n0.468869 0.481605 0.758398 O\n0.318335 0.656572 0.597432 O\n0.635690 0.836219 0.419717 O\n0.445720 0.943770 0.757705 O\n0.815867 0.680030 0.590979 O\n0.636140 0.792255 0.916253 O\n0.803434 0.119145 0.589505 O\n0.978926 0.954094 0.755638 O\n0.004812 0.019652 0.249534 O\n0.157642 0.828408 0.422363 O\n0.487600 0.024042 0.249335 O\n0.127535 0.274017 0.423354 O\n0.330692 0.183970 0.084032 O\n0.277905 0.108377 0.589174 O\n0.473147 0.479338 0.248487 O\n0.630791 0.309270 0.418507 O\n0.823735 0.172195 0.087859 O\n0.797024 0.626641 0.083737 O\n0.978319 0.479986 0.249313 O\n0.301746 0.629270 0.082491 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.573288353808568,
"density_atomic": 0.10552459738185946,
"volume": 379.0585417279813,
"volume_molar": 5.706859736415593,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -311.31066593,
"energy_per_atom": -7.782766648250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.82266593,
"band_gap": 3.2993999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.708000Z",
"spacegroup": 1
},
{
"id": "mp-1245262",
"created_at": "2022-09-04T14:45:35.899558Z",
"structure_string": "Al40 O60\n1.0\n10.362665 -0.005877 -0.014421\n-0.004938 10.746782 -0.111795\n-0.015235 -0.112200 9.996910\nAl O\n40 60\ndirect\n0.895809 0.232687 0.598074 Al\n0.775000 0.671297 0.295943 Al\n0.300393 0.429473 0.252889 Al\n0.193051 0.455133 0.899686 Al\n0.499484 0.716965 0.592406 Al\n0.039388 0.312852 0.127569 Al\n0.335583 0.012060 0.831809 Al\n0.252203 0.698365 0.114891 Al\n0.044709 0.886188 0.777380 Al\n0.985647 0.831696 0.205185 Al\n0.926249 0.361298 0.887623 Al\n0.332145 0.726637 0.379680 Al\n0.007316 0.606400 0.074875 Al\n0.365409 0.467137 0.642075 Al\n0.933606 0.163178 0.333361 Al\n0.611033 0.280293 0.571656 Al\n0.261057 0.760522 0.678044 Al\n0.669012 0.054773 0.152890 Al\n0.597767 0.408932 0.828717 Al\n0.547568 0.320345 0.094681 Al\n0.500478 0.615710 0.181568 Al\n0.128826 0.937490 0.486020 Al\n0.230350 0.152810 0.318503 Al\n0.588874 0.873955 0.361228 Al\n0.744044 0.521798 0.021383 Al\n0.022014 0.579877 0.678924 Al\n0.757450 0.768402 0.713075 Al\n0.289969 0.194962 0.600761 Al\n0.892504 0.061529 0.022822 Al\n0.578206 0.015297 0.593883 Al\n0.855521 0.936425 0.496345 Al\n0.491801 0.168095 0.350521 Al\n0.094805 0.174194 0.864788 Al\n0.393264 0.944463 0.157271 Al\n0.614229 0.126332 0.846690 Al\n0.764440 0.532490 0.570680 Al\n0.035007 0.400314 0.406163 Al\n0.509541 0.692237 0.896406 Al\n0.806847 0.794748 0.963893 Al\n0.735433 0.383454 0.308818 Al\n0.942320 0.221659 0.003152 O\n0.716028 0.063366 0.972302 O\n0.364344 0.057226 0.283316 O\n0.862463 0.634376 0.668282 O\n0.658003 0.776723 0.873320 O\n0.111874 0.708933 0.735796 O\n0.695006 0.396000 0.136068 O\n0.130456 0.406493 0.256645 O\n0.298122 0.825336 0.234118 O\n0.729112 0.910013 0.620300 O\n0.269233 0.352560 0.574023 O\n0.247790 0.149354 0.769638 O\n0.643779 0.647510 0.624802 O\n0.968422 0.238880 0.757410 O\n0.854299 0.102932 0.481759 O\n0.031048 0.021294 0.902481 O\n0.447367 0.447214 0.155361 O\n0.328473 0.494451 0.809511 O\n0.010651 0.924547 0.351708 O\n0.547886 0.273144 0.918682 O\n0.207200 0.086472 0.484725 O\n0.042318 0.469938 0.808607 O\n0.366893 0.614306 0.546592 O\n0.897368 0.332070 0.297601 O\n0.028354 0.524391 0.514494 O\n0.568377 0.919565 0.182946 O\n0.177285 0.560882 0.036643 O\n0.001806 0.923269 0.604209 O\n0.095369 0.765973 0.087129 O\n0.082671 0.165425 0.228461 O\n0.779359 0.364274 0.583401 O\n0.870938 0.895942 0.088608 O\n0.459674 0.169853 0.546381 O\n0.298755 0.597332 0.268518 O\n0.533565 0.406540 0.663927 O\n0.025584 0.255972 0.482875 O\n0.860788 0.641984 0.982856 O\n0.948608 0.446164 0.058584 O\n0.582082 0.544186 0.927765 O\n0.223457 0.908594 0.754240 O\n0.759733 0.822099 0.375260 O\n0.672548 0.635725 0.155259 O\n0.886338 0.836181 0.817963 O\n0.611546 0.300770 0.394264 O\n0.160520 0.304968 0.974487 O\n0.497415 0.024984 0.766894 O\n0.342068 0.281711 0.317489 O\n0.607431 0.039794 0.407043 O\n0.828498 0.098900 0.202246 O\n0.748225 0.535598 0.392149 O\n0.508098 0.713201 0.337914 O\n0.935811 0.672188 0.238455 O\n0.417873 0.698725 0.047492 O\n0.676785 0.163220 0.682902 O\n0.352286 0.988842 0.999581 O\n0.497997 0.867606 0.525087 O\n0.233774 0.807035 0.501924 O\n0.766030 0.412476 0.868394 O\n0.555768 0.177582 0.174823 O\n0.420771 0.742185 0.754303 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0419385015836458,
"density_atomic": 0.08983303440872771,
"volume": 1113.1762458898363,
"volume_molar": 6.703704043436965,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -773.33581039,
"energy_per_atom": -7.7333581039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -732.11581039,
"band_gap": 4.0581,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.897000Z",
"spacegroup": 1
},
{
"id": "mp-1245211",
"created_at": "2022-09-04T14:46:54.445611Z",
"structure_string": "Al16 O24\n1.0\n5.643308 0.020567 0.022242\n-2.803842 4.897532 -0.022242\n0.054422 -0.031420 13.674522\nAl O\n16 24\ndirect\n0.469318 0.726167 0.207064 Al\n0.791613 0.403872 0.122817 Al\n0.959829 0.725151 0.339834 Al\n0.141756 0.053730 0.160706 Al\n0.960507 0.234978 0.339221 Al\n0.470334 0.235656 0.339834 Al\n0.131789 0.063697 0.548014 Al\n0.462192 0.733293 0.452166 Al\n0.634182 0.071910 0.660415 Al\n0.633511 0.561975 0.661008 Al\n0.123576 0.561304 0.660415 Al\n0.802358 0.393127 0.877591 Al\n0.124706 0.070780 0.793479 Al\n0.296949 0.398573 0.000260 Al\n0.452330 0.743155 0.839683 Al\n0.796912 0.898536 0.000260 Al\n0.797583 0.397902 0.258331 O\n0.282570 0.369898 0.254351 O\n0.825587 0.912916 0.254351 O\n0.288155 0.907331 0.252306 O\n0.448228 0.243797 0.086921 O\n0.971477 0.224008 0.083193 O\n0.130762 0.064724 0.412969 O\n0.951688 0.747258 0.086921 O\n0.463211 0.732274 0.587368 O\n0.963285 0.728807 0.594545 O\n0.466678 0.232200 0.594545 O\n0.962794 0.232691 0.594363 O\n0.127473 0.564869 0.405680 O\n0.631081 0.564404 0.405878 O\n0.796401 0.399084 0.741952 O\n0.630616 0.068012 0.405680 O\n0.118375 0.077111 0.921430 O\n0.642209 0.049712 0.913435 O\n0.145774 0.553276 0.913435 O\n0.622460 0.573025 0.917239 O\n0.768476 0.884038 0.745989 O\n0.305856 0.889630 0.748040 O\n0.475558 0.719927 0.079019 O\n0.311448 0.427009 0.745989 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.57647391618102,
"density_atomic": 0.10561867184591145,
"volume": 378.72091459696213,
"volume_molar": 5.701776641147111,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -314.07357664,
"energy_per_atom": -7.851839416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.58557664,
"band_gap": 3.7796,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.275000Z",
"spacegroup": 12
},
{
"id": "mp-2254",
"created_at": "2022-09-04T14:45:16.866941Z",
"structure_string": "Al16 O24\n1.0\n4.886431 0.000000 0.000000\n0.000000 8.396838 0.000000\n0.000000 0.000000 9.024800\nAl O\n16 24\ndirect\n0.676133 0.152429 0.206868 Al\n0.823867 0.652429 0.706868 Al\n0.683401 0.839895 0.016022 Al\n0.816599 0.339895 0.516022 Al\n0.316599 0.160105 0.516022 Al\n0.172353 0.030960 0.006151 Al\n0.685537 0.153885 0.794707 Al\n0.185537 0.346115 0.794707 Al\n0.314463 0.846115 0.294707 Al\n0.827647 0.969040 0.506151 Al\n0.672353 0.469040 0.006151 Al\n0.176133 0.347571 0.206868 Al\n0.323867 0.847571 0.706868 Al\n0.814463 0.653885 0.294707 Al\n0.327647 0.530960 0.506151 Al\n0.183401 0.660105 0.016022 Al\n0.977248 0.511715 0.141725 O\n0.343122 0.839051 0.905742 O\n0.020766 0.823956 0.134871 O\n0.482468 0.668659 0.647526 O\n0.843122 0.660949 0.905742 O\n0.342478 0.168647 0.880132 O\n0.979234 0.176044 0.634871 O\n0.156878 0.339051 0.405742 O\n0.982468 0.831341 0.647526 O\n0.520766 0.676044 0.134871 O\n0.522752 0.011715 0.641725 O\n0.656878 0.160949 0.405742 O\n0.657811 0.501340 0.412355 O\n0.517532 0.331341 0.147526 O\n0.017532 0.168659 0.147526 O\n0.022752 0.488285 0.641725 O\n0.157811 0.998660 0.412355 O\n0.157522 0.668647 0.380132 O\n0.479234 0.323956 0.634871 O\n0.657522 0.831353 0.380132 O\n0.477248 0.988285 0.141725 O\n0.842189 0.001340 0.912355 O\n0.342189 0.498660 0.912355 O\n0.842478 0.331353 0.880132 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.6578780308123657,
"density_atomic": 0.10802265819438059,
"volume": 370.29268367033046,
"volume_molar": 5.574886658652209,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -315.06683609,
"energy_per_atom": -7.87667090225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.57883609,
"band_gap": 4.8274,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.738000Z",
"spacegroup": 33
},
{
"id": "mp-32591",
"created_at": "2022-09-04T14:41:19.030452Z",
"structure_string": "Al32 O48\n1.0\n2.838366 4.872166 0.000000\n-2.838366 4.872166 0.000000\n0.000000 0.306506 27.539165\nAl O\n32 48\ndirect\n0.835414 0.835414 0.083299 Al\n0.999968 0.999968 0.006585 Al\n0.004694 0.004694 0.190692 Al\n0.324248 0.836200 0.082770 Al\n0.652562 0.652562 0.170971 Al\n0.674719 0.674719 0.353542 Al\n0.836200 0.324248 0.082770 Al\n0.000349 0.500862 0.250397 Al\n0.164849 0.164849 0.419552 Al\n0.346987 0.346987 0.330386 Al\n0.500862 0.000349 0.250397 Al\n0.325649 0.325649 0.146210 Al\n0.334383 0.334383 0.523167 Al\n0.674947 0.164007 0.419720 Al\n0.835056 0.835056 0.579691 Al\n0.164007 0.674947 0.419720 Al\n0.996557 0.996557 0.311540 Al\n0.005013 0.005013 0.687303 Al\n0.325347 0.835931 0.579392 Al\n0.653297 0.653297 0.668589 Al\n0.500916 0.000637 0.748129 Al\n0.835931 0.325347 0.579392 Al\n0.673584 0.673584 0.849443 Al\n0.665732 0.665732 0.475618 Al\n0.000637 0.500916 0.748129 Al\n0.346570 0.346570 0.828427 Al\n0.325533 0.325533 0.645558 Al\n0.662332 0.169133 0.917978 Al\n0.169133 0.662332 0.917978 Al\n0.996638 0.996638 0.810693 Al\n0.170716 0.170716 0.917378 Al\n0.664729 0.664729 0.981896 Al\n0.700025 0.148617 0.045971 O\n0.997570 0.997570 0.125194 O\n0.148617 0.700025 0.045971 O\n0.150098 0.150098 0.045738 O\n0.348930 0.844000 0.208428 O\n0.506394 0.506394 0.124774 O\n0.511283 0.970674 0.123843 O\n0.844000 0.348930 0.208428 O\n0.678992 0.678992 0.290301 O\n0.664801 0.664801 0.046251 O\n0.824195 0.824195 0.209898 O\n0.970674 0.511283 0.123843 O\n0.030286 0.487859 0.377768 O\n0.176722 0.176722 0.292320 O\n0.155745 0.653026 0.293978 O\n0.321290 0.321290 0.210602 O\n0.487859 0.030286 0.377768 O\n0.334857 0.334857 0.456561 O\n0.493341 0.493341 0.376668 O\n0.653026 0.155745 0.293978 O\n0.668164 0.165377 0.547007 O\n0.835282 0.835282 0.453166 O\n0.002471 0.002471 0.379410 O\n0.835377 0.329932 0.453264 O\n0.165377 0.668164 0.547007 O\n0.997839 0.997839 0.620257 O\n0.165772 0.165772 0.547072 O\n0.329932 0.835377 0.453264 O\n0.347618 0.845982 0.705784 O\n0.506616 0.506616 0.623496 O\n0.665129 0.665129 0.543311 O\n0.845982 0.347618 0.705784 O\n0.512574 0.969050 0.622447 O\n0.678311 0.678311 0.786405 O\n0.825635 0.825635 0.707377 O\n0.969050 0.512574 0.622447 O\n0.018230 0.492074 0.875120 O\n0.176433 0.176433 0.790805 O\n0.322555 0.322555 0.709613 O\n0.334495 0.334495 0.947570 O\n0.154363 0.653883 0.792603 O\n0.492074 0.018230 0.875120 O\n0.496703 0.496703 0.873831 O\n0.653883 0.154363 0.792603 O\n0.841556 0.841556 0.956505 O\n0.842379 0.314993 0.956389 O\n0.001531 0.001531 0.879528 O\n0.314993 0.842379 0.956389 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.5565843295354598,
"density_atomic": 0.10503130233775876,
"volume": 761.6776924534049,
"volume_molar": 5.733662847132994,
"formula_full": "Al32 O48",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -626.91686753,
"energy_per_atom": -7.836460844125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.94086753,
"band_gap": 3.0752,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.358000Z",
"spacegroup": 8
},
{
"id": "mp-1245234",
"created_at": "2022-09-04T14:42:17.196169Z",
"structure_string": "Al40 O60\n1.0\n10.018853 0.069461 0.339835\n0.052808 10.024455 -0.101633\n0.353496 -0.075529 10.966769\nAl O\n40 60\ndirect\n0.755998 0.486474 0.765109 Al\n0.788851 0.827765 0.324628 Al\n0.552263 0.703037 0.737969 Al\n0.058261 0.676625 0.146657 Al\n0.835939 0.488019 0.200414 Al\n0.226544 0.004776 0.465234 Al\n0.058691 0.575225 0.680371 Al\n0.953315 0.343827 0.556203 Al\n0.563552 0.359753 0.182652 Al\n0.696014 0.244468 0.923683 Al\n0.467217 0.484398 0.505207 Al\n0.242640 0.259309 0.630224 Al\n0.680054 0.300839 0.604417 Al\n0.726165 0.806800 0.557433 Al\n0.559463 0.043652 0.039576 Al\n0.072561 0.889465 0.679086 Al\n0.327865 0.152493 0.225587 Al\n0.778366 0.915419 0.828124 Al\n0.370219 0.455397 0.736864 Al\n0.484826 0.905189 0.302831 Al\n0.551436 0.115463 0.758535 Al\n0.204524 0.500963 0.919808 Al\n0.938767 0.645812 0.934514 Al\n0.076349 0.908937 0.275770 Al\n0.287075 0.675192 0.317598 Al\n0.498427 0.190209 0.449009 Al\n0.993017 0.260944 0.003708 Al\n0.538851 0.532494 0.984357 Al\n0.113559 0.952524 0.983156 Al\n0.907065 0.076762 0.455675 Al\n0.846740 0.054438 0.145336 Al\n0.538783 0.635787 0.239672 Al\n0.424985 0.899798 0.584408 Al\n0.320337 0.213821 0.931492 Al\n0.308009 0.899339 0.808887 Al\n0.714769 0.792932 0.045862 Al\n0.288071 0.413976 0.176075 Al\n0.901656 0.158866 0.741338 Al\n0.022772 0.337931 0.289539 Al\n0.989384 0.643971 0.435383 Al\n0.952733 0.765220 0.272072 O\n0.192409 0.304338 0.270426 O\n0.722723 0.090803 0.807509 O\n0.832937 0.186869 0.594804 O\n0.557573 0.041167 0.381767 O\n0.801886 0.436102 0.611213 O\n0.196913 0.524109 0.761390 O\n0.247124 0.922921 0.644638 O\n0.634154 0.380482 0.023329 O\n0.028513 0.732654 0.625968 O\n0.261402 0.042371 0.929387 O\n0.061492 0.256047 0.662952 O\n0.956073 0.252336 0.414191 O\n0.607577 0.661941 0.079778 O\n0.399687 0.749303 0.814604 O\n0.787824 0.941285 0.463589 O\n0.447674 0.019156 0.165765 O\n0.924301 0.326558 0.150933 O\n0.857253 0.800644 0.933537 O\n0.129831 0.856892 0.844533 O\n0.209286 0.031326 0.300335 O\n0.882718 0.264746 0.883700 O\n0.401876 0.763446 0.225909 O\n0.938290 0.986783 0.753141 O\n0.817715 0.692041 0.462078 O\n0.507282 0.158878 0.920602 O\n0.920762 0.546434 0.802018 O\n0.148631 0.336607 0.964697 O\n0.141225 0.748021 0.386373 O\n0.331179 0.269844 0.771886 O\n0.708869 0.141702 0.074638 O\n0.325100 0.405696 0.579076 O\n0.445424 0.492233 0.147891 O\n0.957424 0.505378 0.312502 O\n0.935293 0.036723 0.283740 O\n0.991299 0.082597 0.034798 O\n0.113928 0.853369 0.116730 O\n0.417047 0.574453 0.379791 O\n0.457961 0.263328 0.288602 O\n0.052801 0.995003 0.513251 O\n0.667980 0.479986 0.252114 O\n0.562414 0.168786 0.608275 O\n0.197160 0.572025 0.200131 O\n0.587046 0.353388 0.474391 O\n0.549513 0.775772 0.577468 O\n0.660902 0.332082 0.778376 O\n0.508165 0.540416 0.658548 O\n0.767131 0.899413 0.164649 O\n0.639950 0.593837 0.848556 O\n0.621469 0.773044 0.315164 O\n0.454925 0.978512 0.730609 O\n0.721820 0.801215 0.719108 O\n0.044707 0.497513 0.533731 O\n0.384460 0.483308 0.908944 O\n0.314297 0.152819 0.509711 O\n0.883069 0.608375 0.091000 O\n0.631790 0.908043 0.953867 O\n0.101937 0.625557 0.985564 O\n0.339918 0.258336 0.088304 O\n0.363173 0.888322 0.437539 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.078078848022886,
"density_atomic": 0.09090031337690191,
"volume": 1100.106218395176,
"volume_molar": 6.624994498127052,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -768.43906137,
"energy_per_atom": -7.6843906137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.21906137,
"band_gap": 3.1107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.689000Z",
"spacegroup": 1
},
{
"id": "mp-1244967",
"created_at": "2022-09-04T14:41:50.318439Z",
"structure_string": "Al40 O60\n1.0\n10.708903 -0.016897 -0.051087\n-0.017911 10.446269 0.256773\n-0.063752 0.245518 9.823505\nAl O\n40 60\ndirect\n0.787331 0.382190 0.625502 Al\n0.723594 0.954803 0.350675 Al\n0.666306 0.601567 0.782393 Al\n0.267343 0.640991 0.472503 Al\n0.921024 0.490625 0.172111 Al\n0.217429 0.896960 0.537700 Al\n0.042962 0.825900 0.785366 Al\n0.092069 0.205450 0.407009 Al\n0.629567 0.150203 0.090417 Al\n0.872813 0.273835 0.938198 Al\n0.508029 0.582314 0.558625 Al\n0.199438 0.592078 0.750357 Al\n0.581609 0.207814 0.447301 Al\n0.783931 0.684511 0.505462 Al\n0.280002 0.996147 0.859767 Al\n0.760460 0.846425 0.808617 Al\n0.309806 0.166852 0.106288 Al\n0.622149 0.875351 0.082826 Al\n0.346132 0.124221 0.614912 Al\n0.428597 0.009246 0.284775 Al\n0.541362 0.001648 0.803841 Al\n0.184419 0.680380 0.015403 Al\n0.707927 0.613098 0.082578 Al\n0.986513 0.915604 0.447170 Al\n0.191151 0.857892 0.216585 Al\n0.371353 0.373002 0.424717 Al\n0.113596 0.376914 0.983083 Al\n0.601116 0.378429 0.881530 Al\n0.988993 0.046854 0.887893 Al\n0.809344 0.088792 0.622589 Al\n0.918665 0.792210 0.204111 Al\n0.633031 0.493064 0.311670 Al\n0.517594 0.869500 0.502421 Al\n0.317138 0.294070 0.819347 Al\n0.403891 0.763045 0.775672 Al\n0.431095 0.701879 0.243780 Al\n0.189775 0.439915 0.235538 Al\n0.052521 0.251243 0.710702 Al\n0.905682 0.101439 0.196998 Al\n0.019313 0.475665 0.488775 Al\n0.977306 0.952081 0.255862 O\n0.221836 0.308075 0.113731 O\n0.607397 0.019672 0.983048 O\n0.119874 0.040438 0.456969 O\n0.472221 0.151782 0.171249 O\n0.020262 0.305940 0.536419 O\n0.306713 0.659162 0.883642 O\n0.189469 0.790587 0.390225 O\n0.698932 0.267522 0.973908 O\n0.053821 0.851230 0.608375 O\n0.271074 0.984123 0.680450 O\n0.229003 0.231791 0.676652 O\n0.989457 0.219610 0.269983 O\n0.503763 0.869380 0.213596 O\n0.516806 0.641257 0.723397 O\n0.708779 0.999417 0.737914 O\n0.581272 0.038306 0.407488 O\n0.947797 0.392696 0.032425 O\n0.908257 0.887225 0.862266 O\n0.285476 0.731768 0.635728 O\n0.220909 0.315403 0.372372 O\n0.884568 0.329833 0.762245 O\n0.299774 0.746752 0.141985 O\n0.955368 0.101986 0.710738 O\n0.866875 0.516653 0.541175 O\n0.299164 0.146081 0.931848 O\n0.080911 0.672609 0.846397 O\n0.142380 0.524473 0.078750 O\n0.440758 0.707360 0.435676 O\n0.192556 0.423654 0.824675 O\n0.737467 0.110122 0.228029 O\n0.383532 0.477157 0.561197 O\n0.569045 0.616788 0.192379 O\n0.033931 0.486920 0.308312 O\n0.843118 0.005173 0.474412 O\n0.890619 0.108692 0.014860 O\n0.059649 0.223970 0.896107 O\n0.651335 0.567711 0.469054 O\n0.313849 0.536123 0.315815 O\n0.905803 0.756311 0.396828 O\n0.758845 0.462142 0.211410 O\n0.723311 0.233509 0.552005 O\n0.073414 0.782603 0.118315 O\n0.540666 0.360442 0.355326 O\n0.771897 0.710512 0.699640 O\n0.468364 0.140617 0.736348 O\n0.656287 0.439824 0.713686 O\n0.754853 0.864017 0.194252 O\n0.670119 0.522757 0.943517 O\n0.671839 0.817512 0.460096 O\n0.513060 0.876477 0.679744 O\n0.671580 0.768496 0.952396 O\n0.141857 0.556867 0.569227 O\n0.445195 0.361113 0.896153 O\n0.418234 0.210632 0.481092 O\n0.867506 0.651045 0.118364 O\n0.411438 0.898049 0.894340 O\n0.125942 0.945257 0.889547 O\n0.272226 0.014885 0.196471 O\n0.371761 0.951637 0.450682 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0833513466804323,
"density_atomic": 0.09105601821875745,
"volume": 1098.2250482308054,
"volume_molar": 6.613665826603699,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -772.1948521300001,
"energy_per_atom": -7.721948521300001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -730.97485213,
"band_gap": 3.9432,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.240000Z",
"spacegroup": 1
},
{
"id": "mp-1245081",
"created_at": "2022-09-04T14:39:49.032283Z",
"structure_string": "Al40 O60\n1.0\n10.685397 0.128845 -0.253184\n0.115941 10.538984 -0.582026\n-0.281206 -0.583238 10.064024\nAl O\n40 60\ndirect\n0.345036 0.599663 0.394611 Al\n0.511649 0.963293 0.979138 Al\n0.030997 0.790092 0.527425 Al\n0.096399 0.622148 0.877147 Al\n0.313174 0.159584 0.777984 Al\n0.870650 0.180084 0.730269 Al\n0.089618 0.227271 0.541298 Al\n0.757856 0.025479 0.129746 Al\n0.344394 0.898491 0.232822 Al\n0.124055 0.525930 0.554450 Al\n0.875510 0.476576 0.028495 Al\n0.667306 0.237689 0.964778 Al\n0.742126 0.162320 0.419850 Al\n0.517884 0.801363 0.685259 Al\n0.996602 0.894081 0.831752 Al\n0.916508 0.278337 0.207590 Al\n0.965464 0.410411 0.793695 Al\n0.045911 0.042844 0.193231 Al\n0.473824 0.002322 0.543579 Al\n0.299341 0.093070 0.058308 Al\n0.459135 0.282847 0.393545 Al\n0.732477 0.819396 0.875870 Al\n0.618354 0.647963 0.331136 Al\n0.821915 0.874888 0.325806 Al\n0.261357 0.791768 0.639589 Al\n0.213171 0.021886 0.465896 Al\n0.775923 0.935825 0.611389 Al\n0.441301 0.345533 0.124880 Al\n0.693124 0.408574 0.256036 Al\n0.652627 0.537826 0.792403 Al\n0.248671 0.606589 0.128921 Al\n0.568057 0.527496 0.533088 Al\n0.411881 0.684114 0.918124 Al\n0.209196 0.303879 0.296573 Al\n0.044845 0.136325 0.913963 Al\n0.051833 0.557088 0.281876 Al\n0.401525 0.416097 0.895848 Al\n0.957400 0.753916 0.096810 Al\n0.672765 0.697430 0.088707 Al\n0.587715 0.242330 0.662391 Al\n0.369067 0.980808 0.397891 O\n0.390982 0.054054 0.902612 O\n0.877573 0.852825 0.491363 O\n0.610194 0.651002 0.665491 O\n0.027766 0.494632 0.950860 O\n0.963895 0.289397 0.647189 O\n0.311463 0.223986 0.405342 O\n0.765074 0.342941 0.085868 O\n0.956183 0.885121 0.228608 O\n0.618023 0.552436 0.171751 O\n0.430841 0.992848 0.132981 O\n0.070023 0.096558 0.404002 O\n0.706290 0.206911 0.791379 O\n0.604960 0.408957 0.655671 O\n0.615993 0.909217 0.570005 O\n0.494279 0.539982 0.863016 O\n0.995556 0.753797 0.926489 O\n0.640652 0.089904 0.028814 O\n0.805775 0.461798 0.843104 O\n0.320331 0.248856 0.158027 O\n0.552579 0.314232 0.251965 O\n0.977883 0.049509 0.758144 O\n0.327970 0.722463 0.248445 O\n0.516592 0.311013 0.970083 O\n0.589665 0.892519 0.831436 O\n0.387643 0.893478 0.618970 O\n0.689086 0.518171 0.411301 O\n0.218462 0.497230 0.283680 O\n0.118738 0.371171 0.464918 O\n0.248667 0.655145 0.957903 O\n0.738047 0.020942 0.306391 O\n0.355882 0.476995 0.066887 O\n0.022619 0.625304 0.449918 O\n0.066526 0.529640 0.716494 O\n0.832810 0.864600 0.757636 O\n0.255657 0.629330 0.544362 O\n0.889511 0.116634 0.146014 O\n0.494673 0.672384 0.438908 O\n0.201635 0.164684 0.923921 O\n0.695673 0.668685 0.909767 O\n0.087869 0.662912 0.165779 O\n0.079609 0.227976 0.202758 O\n0.204435 0.124918 0.624503 O\n0.461697 0.138390 0.668594 O\n0.797391 0.099572 0.573237 O\n0.207739 0.989590 0.175449 O\n0.697448 0.772203 0.274268 O\n0.801744 0.288088 0.339037 O\n0.376072 0.744844 0.768737 O\n0.166984 0.863641 0.489004 O\n0.096386 0.800755 0.704163 O\n0.032223 0.993818 0.989996 O\n0.948126 0.444060 0.202913 O\n0.510879 0.774920 0.039105 O\n0.311455 0.329236 0.779946 O\n0.941510 0.266082 0.892081 O\n0.841499 0.636891 0.105197 O\n0.586605 0.198625 0.477138 O\n0.432761 0.450318 0.443811 O\n0.768416 0.868244 0.048822 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.999695443948533,
"density_atomic": 0.08858553316960359,
"volume": 1128.8524934262412,
"volume_molar": 6.798108612689799,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -769.24346758,
"energy_per_atom": -7.6924346758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.02346758,
"band_gap": 3.4702,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.481000Z",
"spacegroup": 1
},
{
"id": "mp-1244928",
"created_at": "2022-09-04T14:42:03.384249Z",
"structure_string": "Al40 O60\n1.0\n10.318337 -0.282995 -0.097961\n-0.280144 9.891833 -0.453298\n-0.077498 -0.421160 11.163493\nAl O\n40 60\ndirect\n0.825204 0.381591 0.766959 Al\n0.610775 0.813527 0.181922 Al\n0.632310 0.748338 0.738223 Al\n0.092378 0.732040 0.335567 Al\n0.894765 0.511503 0.189910 Al\n0.302535 0.870391 0.525377 Al\n0.050231 0.621050 0.723363 Al\n0.012579 0.204640 0.564834 Al\n0.546426 0.273992 0.160914 Al\n0.817875 0.256382 0.007888 Al\n0.315630 0.594812 0.465238 Al\n0.211815 0.414759 0.654240 Al\n0.740301 0.406584 0.429083 Al\n0.849650 0.720807 0.531252 Al\n0.455877 0.985776 0.067320 Al\n0.061151 0.900968 0.662637 Al\n0.137768 0.040887 0.149295 Al\n0.727970 0.925452 0.948781 Al\n0.576067 0.265733 0.620481 Al\n0.479497 0.077656 0.383121 Al\n0.502543 0.018080 0.771429 Al\n0.192991 0.600905 0.940433 Al\n0.873505 0.655638 0.926534 Al\n0.027470 0.987280 0.428453 Al\n0.351818 0.843267 0.241968 Al\n0.423635 0.354895 0.416483 Al\n0.111267 0.321067 0.041231 Al\n0.618776 0.469239 0.859346 Al\n0.040651 0.885917 0.896574 Al\n0.760816 0.083787 0.471295 Al\n0.888396 0.948868 0.214489 Al\n0.599527 0.548229 0.286271 Al\n0.584717 0.804596 0.467034 Al\n0.284399 0.131352 0.981111 Al\n0.328904 0.823492 0.802316 Al\n0.480593 0.684809 0.936749 Al\n0.335294 0.550548 0.183391 Al\n0.063174 0.202831 0.804277 Al\n0.879441 0.220673 0.243420 Al\n0.986230 0.481405 0.442624 Al\n0.059843 0.909849 0.266592 O\n0.204199 0.208749 0.122872 O\n0.756757 0.093709 0.970421 O\n0.905283 0.041395 0.546224 O\n0.475769 0.224459 0.297876 O\n0.919037 0.262440 0.693470 O\n0.184301 0.525087 0.785940 O\n0.147915 0.952620 0.541331 O\n0.743602 0.370526 0.911121 O\n0.954349 0.752509 0.656295 O\n0.385806 0.987226 0.895709 O\n0.152371 0.246484 0.664681 O\n0.897585 0.328428 0.386767 O\n0.563977 0.846804 0.012520 O\n0.466989 0.715123 0.774954 O\n0.608342 0.986149 0.465787 O\n0.523288 0.960970 0.225694 O\n0.955195 0.348256 0.143273 O\n0.871168 0.839530 0.911696 O\n0.163584 0.797989 0.750413 O\n0.076763 0.161233 0.421486 O\n0.976588 0.278412 0.930413 O\n0.453805 0.702336 0.168432 O\n0.031228 0.018553 0.782186 O\n0.840080 0.543181 0.508268 O\n0.456792 0.164356 0.050484 O\n0.911599 0.540549 0.791452 O\n0.208474 0.490997 0.061584 O\n0.191667 0.713078 0.473329 O\n0.208657 0.247969 0.898555 O\n0.721695 0.254226 0.159949 O\n0.338198 0.454509 0.554691 O\n0.501893 0.449791 0.173981 O\n0.015574 0.565660 0.309587 O\n0.817573 0.064747 0.322953 O\n0.967351 0.090286 0.154635 O\n0.140633 0.994356 0.989659 O\n0.430997 0.733912 0.493693 O\n0.328668 0.482013 0.333194 O\n0.940095 0.804419 0.419197 O\n0.757271 0.493734 0.281828 O\n0.704518 0.249105 0.508377 O\n0.232714 0.705266 0.242408 O\n0.574585 0.462689 0.424181 O\n0.689755 0.757364 0.584270 O\n0.545942 0.177271 0.741978 O\n0.658188 0.413891 0.703934 O\n0.767934 0.856012 0.133236 O\n0.691775 0.647783 0.855985 O\n0.634766 0.729846 0.325350 O\n0.381715 0.923405 0.670219 O\n0.642128 0.919844 0.797726 O\n0.080013 0.493922 0.577783 O\n0.483237 0.509924 0.936995 O\n0.448168 0.215684 0.510944 O\n0.862377 0.597632 0.068714 O\n0.315778 0.731194 0.943815 O\n0.055367 0.701762 0.928152 O\n0.299921 0.962288 0.144927 O\n0.352875 0.944297 0.389250 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.9795742060995045,
"density_atomic": 0.08799132265183773,
"volume": 1136.475699946891,
"volume_molar": 6.8440166353997025,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -765.9910895300001,
"energy_per_atom": -7.6599108953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.77108953,
"band_gap": 3.1895999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.867000Z",
"spacegroup": 1
}
]
}