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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11550",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11548",
"results": [
{
"id": "mp-776752",
"created_at": "2022-09-04T14:46:09.350475Z",
"structure_string": "Li4 Mn2 Fe3 Sb1 P6 O24\n1.0\n8.457093 0.000000 0.000000\n3.649777 7.730493 0.000000\n3.620139 2.366572 7.389405\nLi Mn Fe Sb P O\n4 2 3 1 6 24\ndirect\n0.749173 0.142655 0.355944 Li\n0.283734 0.840748 0.647376 Li\n0.643167 0.280092 0.840321 Li\n0.841886 0.644380 0.287591 Li\n0.013857 0.001243 0.996634 Mn\n0.485210 0.506841 0.500187 Mn\n0.148381 0.150698 0.146337 Fe\n0.347781 0.348439 0.346538 Fe\n0.660268 0.659524 0.662638 Fe\n0.841310 0.834963 0.842510 Sb\n0.071781 0.747108 0.430715 P\n0.430681 0.072980 0.747940 P\n0.746202 0.431705 0.070086 P\n0.250454 0.542557 0.949853 P\n0.551098 0.949876 0.251708 P\n0.941223 0.247660 0.544055 P\n0.108837 0.308603 0.487752 O\n0.323673 0.499131 0.104374 O\n0.068003 0.904848 0.251892 O\n0.534259 0.102264 0.314973 O\n0.067817 0.805637 0.581564 O\n0.254036 0.590131 0.407819 O\n0.244593 0.087986 0.893394 O\n0.426173 0.249506 0.581735 O\n0.171288 0.398568 0.985213 O\n0.593910 0.409085 0.257100 O\n0.103810 0.742126 0.927643 O\n0.393766 0.997961 0.183484 O\n0.581138 0.062980 0.814419 O\n0.890673 0.241256 0.087914 O\n0.404020 0.563026 0.761771 O\n0.810746 0.580280 0.062214 O\n0.562619 0.763065 0.408326 O\n0.747905 0.917755 0.103291 O\n0.756628 0.406282 0.568081 O\n0.953845 0.175929 0.402501 O\n0.477771 0.904191 0.691698 O\n0.927916 0.100805 0.740909 O\n0.687537 0.477171 0.904389 O\n0.902829 0.686944 0.480110 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-Sb",
"density": 3.42612617151457,
"density_atomic": 0.08279845319383707,
"volume": 483.10081235886327,
"volume_molar": 7.2732527332385555,
"formula_full": "Li4 Mn2 Fe3 Sb1 P6 O24",
"formula_reduced": "Li4Mn2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -303.21879072,
"energy_per_atom": -7.580469768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.62679072,
"band_gap": 1.1098999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.0214242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.155000Z",
"spacegroup": 1
},
{
"id": "mp-1076273",
"created_at": "2022-09-04T14:46:09.356396Z",
"structure_string": "Sr16 Ca16 Co24 Cu8 O80\n1.0\n0.030168 -0.012027 10.759743\n11.030823 0.004855 0.030942\n-5.522772 15.627573 -5.411830\nSr Ca Co Cu O\n16 16 24 8 80\ndirect\n0.304473 0.557702 0.619377 Sr\n0.808693 0.061718 0.612605 Sr\n0.810113 0.557878 0.617497 Sr\n0.189813 0.435625 0.383012 Sr\n0.196160 0.446631 0.885770 Sr\n0.688045 0.433855 0.382882 Sr\n0.696007 0.936580 0.381338 Sr\n0.700536 0.936606 0.892784 Sr\n0.063644 0.304113 0.616096 Sr\n0.057377 0.808233 0.618458 Sr\n0.561737 0.306224 0.614645 Sr\n0.556842 0.798293 0.611574 Sr\n0.441150 0.193743 0.380630 Sr\n0.441993 0.197960 0.885439 Sr\n0.944369 0.194577 0.384465 Sr\n0.948577 0.192016 0.886468 Sr\n0.306413 0.065237 0.109760 Ca\n0.308238 0.065364 0.608669 Ca\n0.300617 0.566610 0.108094 Ca\n0.799644 0.066009 0.108920 Ca\n0.804955 0.568471 0.111132 Ca\n0.194110 0.928986 0.385438 Ca\n0.198809 0.936555 0.896938 Ca\n0.699583 0.439956 0.894040 Ca\n0.057357 0.288416 0.109121 Ca\n0.058120 0.792643 0.109046 Ca\n0.545632 0.294271 0.106633 Ca\n0.546568 0.795674 0.107912 Ca\n0.433363 0.704612 0.384826 Ca\n0.444983 0.705512 0.894967 Ca\n0.940569 0.706759 0.387103 Ca\n0.948555 0.706928 0.895633 Ca\n0.009664 0.000293 0.002703 Co\n0.010165 0.003632 0.506060 Co\n0.006046 0.499704 0.001663 Co\n0.000662 0.499066 0.500610 Co\n0.502365 0.999686 0.001617 Co\n0.494939 0.996826 0.488814 Co\n0.503926 0.501841 0.002698 Co\n0.499796 0.499343 0.502147 Co\n0.254585 0.252138 0.000879 Co\n0.253289 0.249074 0.500663 Co\n0.254417 0.752633 0.004374 Co\n0.252615 0.751524 0.505331 Co\n0.760933 0.258647 0.013506 Co\n0.754223 0.250752 0.502132 Co\n0.757201 0.749898 0.002707 Co\n0.749646 0.748223 0.499275 Co\n0.104724 0.085396 0.244608 Co\n0.104585 0.596725 0.244657 Co\n0.610330 0.088259 0.241797 Co\n0.608526 0.090999 0.750375 Co\n0.604577 0.594325 0.244393 Co\n0.354410 0.409012 0.243493 Co\n0.853663 0.409399 0.246273 Co\n0.862579 0.897163 0.241511 Co\n0.124608 0.094219 0.754870 Cu\n0.117160 0.612640 0.756549 Cu\n0.619709 0.601960 0.757033 Cu\n0.378001 0.405389 0.755186 Cu\n0.346163 0.899223 0.243606 Cu\n0.362799 0.889677 0.754518 Cu\n0.866465 0.408142 0.758681 Cu\n0.865219 0.896132 0.752471 Cu\n0.125488 0.108363 0.490977 O\n0.133509 0.124964 0.994234 O\n0.109210 0.616034 0.489689 O\n0.124746 0.629418 0.990651 O\n0.620961 0.113479 0.491167 O\n0.632693 0.134979 0.994936 O\n0.607942 0.614308 0.488266 O\n0.630371 0.631870 0.992710 O\n0.129752 0.385951 0.015987 O\n0.130093 0.370191 0.505858 O\n0.129072 0.883028 0.010856 O\n0.132722 0.866581 0.499879 O\n0.632978 0.392489 0.015578 O\n0.628650 0.371330 0.502237 O\n0.630214 0.887381 0.014669 O\n0.627890 0.863993 0.495691 O\n0.369260 0.123436 0.491257 O\n0.379071 0.114759 0.992530 O\n0.364486 0.628885 0.491641 O\n0.383268 0.620516 0.996132 O\n0.875423 0.124956 0.494754 O\n0.884373 0.114482 0.999406 O\n0.863476 0.628139 0.491440 O\n0.877529 0.608925 0.991392 O\n0.380262 0.383003 0.015200 O\n0.378709 0.384496 0.502632 O\n0.379296 0.879885 0.014580 O\n0.386699 0.890380 0.510810 O\n0.878458 0.376162 0.014568 O\n0.879666 0.384493 0.503253 O\n0.881778 0.873589 0.014718 O\n0.887320 0.884109 0.503363 O\n0.099970 0.097477 0.141599 O\n0.097641 0.083035 0.638163 O\n0.081808 0.602269 0.138094 O\n0.068207 0.589218 0.638581 O\n0.588871 0.104619 0.137809 O\n0.598112 0.102011 0.648389 O\n0.585789 0.606667 0.139972 O\n0.572810 0.579949 0.638410 O\n0.428917 0.404502 0.350803 O\n0.450670 0.412801 0.868863 O\n0.425714 0.910873 0.361318 O\n0.447511 0.904701 0.867928 O\n0.929645 0.406800 0.354475 O\n0.943653 0.407164 0.868879 O\n0.941274 0.897579 0.349940 O\n0.944762 0.909732 0.867982 O\n0.342393 0.289433 0.141122 O\n0.333666 0.295155 0.640423 O\n0.318619 0.787436 0.129713 O\n0.316149 0.796021 0.638030 O\n0.845841 0.288926 0.143171 O\n0.831815 0.312637 0.643062 O\n0.845496 0.782445 0.137097 O\n0.813812 0.800555 0.634600 O\n0.181601 0.195169 0.352069 O\n0.191070 0.213750 0.865857 O\n0.196094 0.702382 0.351528 O\n0.205715 0.711986 0.871578 O\n0.685956 0.189411 0.351824 O\n0.690022 0.212774 0.852504 O\n0.697129 0.695865 0.351722 O\n0.707428 0.704903 0.868430 O\n0.436671 0.048597 0.237799 O\n0.439649 0.060241 0.743075 O\n0.423422 0.574093 0.245611 O\n0.453126 0.572439 0.764345 O\n0.923587 0.059171 0.237723 O\n0.951634 0.043111 0.748101 O\n0.925088 0.571285 0.248085 O\n0.950531 0.572625 0.765448 O\n0.172485 0.432194 0.238074 O\n0.211177 0.463928 0.749742 O\n0.163389 0.921736 0.246447 O\n0.200163 0.940086 0.766274 O\n0.670828 0.428355 0.236844 O\n0.698664 0.445129 0.761544 O\n0.681770 0.926216 0.235922 O\n0.681257 0.942283 0.753498 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.697536651826083,
"density_atomic": 0.0776541790304052,
"volume": 1854.3754089991392,
"volume_molar": 7.755076204774575,
"formula_full": "Sr16 Ca16 Co24 Cu8 O80",
"formula_reduced": "Sr2Ca2Co3CuO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -956.76293909,
"energy_per_atom": -6.644187077013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.49093909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.5311784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.806000Z",
"spacegroup": 1
},
{
"id": "mp-34982",
"created_at": "2022-09-04T14:46:09.409874Z",
"structure_string": "Ag3 Au1 S2\n1.0\n4.737184 0.000000 0.000000\n0.765560 4.811589 0.000000\n0.510039 0.070429 5.822238\nAg Au S\n3 1 2\ndirect\n0.816351 0.544508 0.043537 Ag\n0.437588 0.985143 0.268457 Ag\n0.011717 0.283947 0.602534 Ag\n0.302150 0.734042 0.740635 Au\n0.015264 0.011173 0.023582 S\n0.541931 0.441187 0.446256 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ag",
"Au",
"S"
],
"chemical_system": "Ag-Au-S",
"density": 7.316179092704849,
"density_atomic": 0.045211875063171175,
"volume": 132.7084973055563,
"volume_molar": 13.319820847035679,
"formula_full": "Ag3 Au1 S2",
"formula_reduced": "Ag3AuS2",
"formula_anonymous": "AB2C3",
"energy": -21.19398593,
"energy_per_atom": -3.5323309883333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.18798593,
"band_gap": 0.3932000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.088000Z",
"spacegroup": 1
},
{
"id": "mp-753461",
"created_at": "2022-09-04T14:46:09.401126Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.770844 0.000000 0.000000\n-1.052412 5.960238 0.000000\n-1.001741 -1.665803 6.147285\nLi Mn O F\n4 3 1 11\ndirect\n0.151969 0.589531 0.330502 Li\n0.383205 0.663431 0.857871 Li\n0.609342 0.331066 0.137173 Li\n0.858651 0.406530 0.679147 Li\n0.724372 0.862288 0.376531 Mn\n0.001956 0.001607 0.011115 Mn\n0.293752 0.135198 0.582460 Mn\n0.051004 0.969614 0.333495 O\n0.046485 0.695700 0.903610 F\n0.404393 0.853321 0.591190 F\n0.681216 0.878994 0.010861 F\n0.181045 0.415115 0.580936 F\n0.434226 0.618503 0.197524 F\n0.562021 0.360311 0.793124 F\n0.825687 0.594625 0.426231 F\n0.314907 0.110866 0.990839 F\n0.602066 0.145750 0.385903 F\n0.952363 0.307472 0.110488 F\n0.921338 0.060077 0.700996 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.279303938461339,
"density_atomic": 0.08986018661761143,
"volume": 211.43957869631495,
"volume_molar": 6.701678448127926,
"formula_full": "Li4 Mn3 O1 F11",
"formula_reduced": "Li4Mn3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -115.13682413,
"energy_per_atom": -6.0598328489473685,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -104.36382413,
"band_gap": 0.5164000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.183000Z",
"spacegroup": 1
},
{
"id": "mp-1175230",
"created_at": "2022-09-04T14:46:09.450906Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.111007 0.000000 0.000000\n-1.685633 5.578349 0.000000\n-0.746429 -1.735227 7.617784\nLi Mn Co O\n7 4 1 12\ndirect\n0.503891 0.082066 0.825511 Li\n0.507786 0.749261 0.493673 Li\n0.497084 0.246445 0.499092 Li\n0.481422 0.912267 0.177297 Li\n0.502479 0.423800 0.180310 Li\n0.508434 0.585608 0.824871 Li\n0.999398 0.832959 0.338167 Li\n0.995086 0.997679 0.000358 Mn\n0.997110 0.336181 0.337228 Mn\n0.009439 0.165492 0.665330 Mn\n0.998494 0.503252 0.001049 Mn\n0.998425 0.666438 0.652906 Co\n0.767080 0.208827 0.066975 O\n0.778044 0.900777 0.761395 O\n0.792199 0.380595 0.764479 O\n0.778152 0.063325 0.438802 O\n0.760780 0.528120 0.413156 O\n0.769421 0.708936 0.065096 O\n0.238014 0.971933 0.594622 O\n0.219072 0.603445 0.232091 O\n0.210868 0.122612 0.229512 O\n0.221869 0.789588 0.930517 O\n0.215232 0.282129 0.913064 O\n0.250221 0.438266 0.594499 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9700637723254886,
"density_atomic": 0.11050207418843157,
"volume": 217.19049326689068,
"volume_molar": 5.449798842446033,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -166.02721755,
"energy_per_atom": -6.91780073125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.47321755,
"band_gap": 0.4378000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.194000Z",
"spacegroup": 1
},
{
"id": "mp-778112",
"created_at": "2022-09-04T14:46:09.497814Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.002049 0.000000 0.000000\n-0.760676 9.710110 0.000000\n-2.401676 -1.828429 12.952467\nLi Mn Cr O\n24 5 7 36\ndirect\n0.165941 0.999111 0.833725 Li\n0.047153 0.001341 0.614382 Li\n0.999895 0.750003 0.249623 Li\n0.334171 0.750111 0.916229 Li\n0.046557 0.499586 0.111946 Li\n0.379648 0.498877 0.779594 Li\n0.164290 0.500366 0.332839 Li\n0.500259 0.500366 0.999731 Li\n0.284961 0.499487 0.554673 Li\n0.336236 0.249694 0.415885 Li\n0.498171 0.000376 0.500144 Li\n0.287444 0.999659 0.053735 Li\n0.618704 0.000902 0.721651 Li\n0.384639 0.001709 0.280481 Li\n0.709913 0.998323 0.944714 Li\n0.669824 0.749749 0.583516 Li\n0.716263 0.501446 0.447246 Li\n0.835041 0.498953 0.667229 Li\n0.615896 0.498537 0.219340 Li\n0.954739 0.501416 0.887634 Li\n0.666123 0.250146 0.083268 Li\n0.835702 0.000445 0.166006 Li\n0.001930 0.250393 0.749673 Li\n0.948737 0.998366 0.385693 Li\n0.109155 0.748894 0.472364 Mn\n0.224063 0.251098 0.195331 Mn\n0.444100 0.250671 0.639056 Mn\n0.778020 0.751075 0.805839 Mn\n0.774514 0.248481 0.304488 Mn\n0.108923 0.250816 0.975241 Cr\n0.228395 0.749918 0.693075 Cr\n0.558804 0.249399 0.858708 Cr\n0.442029 0.749636 0.141411 Cr\n0.560200 0.750881 0.363033 Cr\n0.894521 0.249686 0.525633 Cr\n0.889545 0.749517 0.025198 Cr\n0.998933 0.861770 0.927695 O\n0.069142 0.636547 0.784584 O\n0.993402 0.360701 0.428319 O\n0.148039 0.363300 0.644416 O\n0.268498 0.364588 0.883046 O\n0.328348 0.861045 0.595513 O\n0.070269 0.136590 0.285357 O\n0.187739 0.138734 0.525019 O\n0.398829 0.135698 0.950915 O\n0.150173 0.862743 0.142273 O\n0.258332 0.864150 0.382152 O\n0.480888 0.863163 0.811159 O\n0.330538 0.137619 0.735578 O\n0.182220 0.637445 0.024077 O\n0.402011 0.635990 0.451236 O\n0.521354 0.638923 0.691764 O\n0.337545 0.637834 0.238544 O\n0.664841 0.637957 0.902518 O\n0.335833 0.362533 0.098055 O\n0.665160 0.361226 0.761551 O\n0.475211 0.361371 0.309845 O\n0.596778 0.363580 0.548573 O\n0.819035 0.362869 0.976112 O\n0.663814 0.862220 0.264269 O\n0.524289 0.138965 0.189876 O\n0.735647 0.136172 0.617522 O\n0.848808 0.137592 0.857978 O\n0.602462 0.864771 0.049234 O\n0.810782 0.861895 0.476598 O\n0.930325 0.863614 0.715195 O\n0.663899 0.136645 0.401873 O\n0.731391 0.635236 0.117234 O\n0.861339 0.638173 0.357325 O\n0.996682 0.636566 0.569082 O\n0.928861 0.363481 0.214614 O\n0.004073 0.138862 0.072563 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6457681289787334,
"density_atomic": 0.11444792165395407,
"volume": 629.1070991896205,
"volume_molar": 5.261904867271078,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.16266069,
"energy_per_atom": -6.905036954027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -450.09766069,
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{
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{
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"id": "mp-1245104",
"created_at": "2022-09-04T14:46:09.909073Z",
"structure_string": "Al40 O60\n1.0\n10.359306 0.092574 0.005776\n0.115323 10.358120 -0.344351\n0.001390 -0.323491 10.475798\nAl O\n40 60\ndirect\n0.347112 0.522168 0.260950 Al\n0.359930 0.100754 0.404427 Al\n0.538167 0.759425 0.642122 Al\n0.766963 0.872205 0.828630 Al\n0.299280 0.946584 0.696498 Al\n0.801457 0.618759 0.763985 Al\n0.319364 0.380642 0.527382 Al\n0.159201 0.890577 0.012952 Al\n0.423631 0.694055 0.082956 Al\n0.869630 0.494997 0.458844 Al\n0.742205 0.745982 0.411821 Al\n0.836109 0.258766 0.247317 Al\n0.917012 0.881523 0.292426 Al\n0.351168 0.823175 0.421284 Al\n0.071083 0.799951 0.541355 Al\n0.267557 0.106776 0.932526 Al\n0.957175 0.397491 0.958830 Al\n0.666455 0.247682 0.452638 Al\n0.631912 0.010989 0.387750 Al\n0.549872 0.153662 0.163866 Al\n0.062912 0.104566 0.200832 Al\n0.858518 0.088117 0.987954 Al\n0.675748 0.826892 0.158139 Al\n0.373583 0.986237 0.157604 Al\n0.063865 0.525104 0.644427 Al\n0.078722 0.269191 0.456100 Al\n0.733729 0.997757 0.625772 Al\n0.677405 0.340894 0.947580 Al\n0.541103 0.545381 0.488804 Al\n0.783494 0.534443 0.163542 Al\n0.262422 0.451055 0.976860 Al\n0.601137 0.440085 0.711439 Al\n0.282001 0.645246 0.723484 Al\n0.039729 0.438897 0.214279 Al\n0.117739 0.268052 0.724734 Al\n0.936785 0.723567 0.020838 Al\n0.399293 0.254183 0.792243 Al\n0.186478 0.717170 0.242049 Al\n0.566317 0.046369 0.909640 Al\n0.043876 0.993000 0.784627 Al\n0.921963 0.789734 0.441836 O\n0.425752 0.037371 0.005650 O\n0.623742 0.991299 0.755905 O\n0.510544 0.575125 0.663394 O\n0.314076 0.284982 0.938101 O\n0.037151 0.200876 0.593699 O\n0.291435 0.301719 0.677264 O\n0.732211 0.475469 0.813815 O\n0.896864 0.118576 0.150862 O\n0.311186 0.830263 0.079580 O\n0.381371 0.085577 0.784497 O\n0.047648 0.980664 0.301137 O\n0.870569 0.966119 0.726047 O\n0.592437 0.374582 0.550437 O\n0.563239 0.973344 0.210444 O\n0.698909 0.678814 0.248093 O\n0.653603 0.867279 0.528419 O\n0.890406 0.370056 0.140332 O\n0.880991 0.740886 0.864037 O\n0.394325 0.159629 0.231031 O\n0.895221 0.561360 0.024099 O\n0.212078 0.933367 0.860137 O\n0.280504 0.576819 0.872468 O\n0.844440 0.254179 0.921469 O\n0.357733 0.964523 0.537343 O\n0.108830 0.694367 0.671274 O\n0.473382 0.712868 0.480406 O\n0.175284 0.540739 0.259710 O\n0.045572 0.419392 0.789600 O\n0.378690 0.789537 0.714205 O\n0.673684 0.202577 0.273860 O\n0.377988 0.519389 0.092251 O\n0.415296 0.455624 0.397851 O\n0.114590 0.151411 0.838577 O\n0.570398 0.755306 0.042152 O\n0.182934 0.768351 0.411258 O\n0.660367 0.446656 0.083200 O\n0.249401 0.520507 0.601864 O\n0.189766 0.056830 0.089968 O\n0.367015 0.695886 0.260252 O\n0.090715 0.754705 0.097968 O\n0.050420 0.262758 0.285626 O\n0.854892 0.824712 0.133609 O\n0.552228 0.319741 0.810770 O\n0.912756 0.544427 0.298517 O\n0.327102 0.949857 0.312615 O\n0.814997 0.333192 0.409639 O\n0.521192 0.134483 0.450722 O\n0.108795 0.412045 0.047650 O\n0.123406 0.938365 0.638032 O\n0.042340 0.436404 0.489686 O\n0.680924 0.743803 0.741172 O\n0.707859 0.587570 0.468456 O\n0.751510 0.905153 0.322042 O\n0.609074 0.192954 0.009215 O\n0.988012 0.966482 0.949048 O\n0.891493 0.566218 0.626681 O\n0.746460 0.103796 0.505119 O\n0.254081 0.242460 0.440689 O\n0.724719 0.975168 0.968431 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0158178202647483,
"density_atomic": 0.08906165127179765,
"volume": 1122.8177175249175,
"volume_molar": 6.761766342756973,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -762.7685575,
"energy_per_atom": -7.627685575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -721.5485575,
"band_gap": 3.2726000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.248000Z",
"spacegroup": 1
}
]
}