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{
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"updated_at": "2021-11-28T01:37:20.270000Z",
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},
{
"id": "mp-706302",
"created_at": "2022-09-04T14:39:11.083435Z",
"structure_string": "Al16 P16 H32 O88\n1.0\n9.868007 0.000000 0.000000\n0.000000 9.876240 0.000000\n0.000000 0.000000 19.544133\nAl P H O\n16 16 32 88\ndirect\n0.823325 0.914145 0.949272 Al\n0.176675 0.585855 0.449272 Al\n0.676675 0.414145 0.050728 Al\n0.323325 0.085855 0.550728 Al\n0.176675 0.085855 0.050728 Al\n0.823325 0.414145 0.550728 Al\n0.323325 0.585855 0.949272 Al\n0.676675 0.914145 0.449272 Al\n0.648529 0.666934 0.782915 Al\n0.351471 0.833066 0.282915 Al\n0.851471 0.166934 0.217085 Al\n0.148529 0.333066 0.717085 Al\n0.351471 0.333066 0.217085 Al\n0.648529 0.166934 0.717085 Al\n0.148529 0.833066 0.782915 Al\n0.851471 0.666934 0.282915 Al\n0.634599 0.659224 0.948514 P\n0.365401 0.840776 0.448514 P\n0.865401 0.159224 0.051486 P\n0.134599 0.340776 0.551486 P\n0.365401 0.340776 0.051486 P\n0.634599 0.159224 0.551486 P\n0.134599 0.840776 0.948514 P\n0.865401 0.659224 0.448514 P\n0.840500 0.932474 0.790287 P\n0.159500 0.567526 0.290287 P\n0.659500 0.432474 0.209713 P\n0.340500 0.067526 0.709713 P\n0.159500 0.067526 0.209713 P\n0.840500 0.432474 0.709713 P\n0.340500 0.567526 0.790287 P\n0.659500 0.932474 0.290287 P\n0.546259 0.685771 0.656619 H\n0.453741 0.814229 0.156619 H\n0.953741 0.185771 0.343381 H\n0.046259 0.314229 0.843381 H\n0.453741 0.314229 0.343381 H\n0.546259 0.185771 0.843381 H\n0.046259 0.814229 0.656619 H\n0.953741 0.685771 0.156619 H\n0.695455 0.755156 0.655102 H\n0.304545 0.744844 0.155102 H\n0.804545 0.255156 0.344898 H\n0.195455 0.244844 0.844898 H\n0.304545 0.244844 0.344898 H\n0.695455 0.255156 0.844898 H\n0.195455 0.744844 0.655102 H\n0.804545 0.755156 0.155102 H\n0.545963 0.909043 0.777632 H\n0.454037 0.590957 0.277632 H\n0.954037 0.409043 0.222368 H\n0.045963 0.090957 0.722368 H\n0.454037 0.090957 0.222368 H\n0.545963 0.409043 0.722368 H\n0.045963 0.590957 0.777632 H\n0.954037 0.909043 0.277632 H\n0.437415 0.803156 0.801576 H\n0.562585 0.696844 0.301576 H\n0.062585 0.303156 0.198424 H\n0.937415 0.196844 0.698424 H\n0.562585 0.196844 0.198424 H\n0.437415 0.303156 0.698424 H\n0.937415 0.696844 0.801576 H\n0.062585 0.803156 0.301576 H\n0.669083 0.622458 0.874728 O\n0.330917 0.877542 0.374728 O\n0.830917 0.122458 0.125272 O\n0.169083 0.377542 0.625272 O\n0.330917 0.377542 0.125272 O\n0.669083 0.122458 0.625272 O\n0.169083 0.877542 0.874728 O\n0.830917 0.622458 0.374728 O\n0.980266 0.833387 0.961055 O\n0.019734 0.666613 0.461055 O\n0.519734 0.333387 0.038945 O\n0.480266 0.166613 0.538945 O\n0.019734 0.166613 0.038945 O\n0.980266 0.333387 0.538945 O\n0.480266 0.666613 0.961055 O\n0.519734 0.833387 0.461055 O\n0.697064 0.553265 0.997034 O\n0.302936 0.946735 0.497034 O\n0.802936 0.053265 0.002966 O\n0.197064 0.446735 0.502966 O\n0.302936 0.446735 0.002966 O\n0.697064 0.053265 0.502966 O\n0.197064 0.946735 0.997034 O\n0.802936 0.553265 0.497034 O\n0.693535 0.799240 0.968157 O\n0.306465 0.700760 0.468157 O\n0.806465 0.299240 0.031843 O\n0.193535 0.200760 0.531843 O\n0.306465 0.200760 0.031843 O\n0.693535 0.299240 0.531843 O\n0.193535 0.700760 0.968157 O\n0.806465 0.799240 0.468157 O\n0.993231 0.942405 0.773065 O\n0.006769 0.557595 0.273065 O\n0.506769 0.442405 0.226935 O\n0.493231 0.057595 0.726935 O\n0.006769 0.057595 0.226935 O\n0.993231 0.442405 0.726935 O\n0.493231 0.557595 0.773065 O\n0.506769 0.942405 0.273065 O\n0.815379 0.977136 0.865360 O\n0.184621 0.522864 0.365360 O\n0.684621 0.477136 0.134640 O\n0.315379 0.022864 0.634640 O\n0.184621 0.022864 0.134640 O\n0.815379 0.477136 0.634640 O\n0.315379 0.522864 0.865360 O\n0.684621 0.977136 0.365360 O\n0.800177 0.780985 0.782317 O\n0.199823 0.719015 0.282317 O\n0.699823 0.280985 0.217683 O\n0.300177 0.219015 0.717683 O\n0.199823 0.219015 0.217683 O\n0.800177 0.280985 0.717683 O\n0.300177 0.719015 0.782317 O\n0.699823 0.780985 0.282317 O\n0.757952 0.521360 0.757573 O\n0.242048 0.978640 0.257573 O\n0.742048 0.021360 0.242427 O\n0.257952 0.478640 0.742427 O\n0.242048 0.478640 0.242427 O\n0.757952 0.021360 0.742427 O\n0.257952 0.978640 0.757573 O\n0.742048 0.521360 0.257573 O\n0.621352 0.721270 0.684529 O\n0.378648 0.778730 0.184529 O\n0.878648 0.221270 0.315471 O\n0.121352 0.278730 0.815471 O\n0.378648 0.278730 0.315471 O\n0.621352 0.221270 0.815471 O\n0.121352 0.778730 0.684529 O\n0.878648 0.721270 0.184529 O\n0.536516 0.826173 0.805758 O\n0.463484 0.673827 0.305758 O\n0.963484 0.326173 0.194242 O\n0.036516 0.173827 0.694242 O\n0.463484 0.173827 0.194242 O\n0.536516 0.326173 0.694242 O\n0.036516 0.673827 0.805758 O\n0.963484 0.826173 0.305758 O\n0.860287 0.840137 0.623416 O\n0.139713 0.659863 0.123416 O\n0.639713 0.340137 0.376584 O\n0.360287 0.159863 0.876584 O\n0.139713 0.159863 0.376584 O\n0.860287 0.340137 0.876584 O\n0.360287 0.659863 0.623416 O\n0.639713 0.840137 0.123416 O\n",
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{
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{
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"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": [
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],
"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",
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"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,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.738000Z",
"spacegroup": 33
},
{
"id": "mp-723985",
"created_at": "2022-09-04T14:45:08.650275Z",
"structure_string": "Al16 O24\n1.0\n5.592100 0.000000 0.000000\n-2.524008 -5.312732 0.000000\n0.805915 2.831077 -13.883414\nAl O\n16 24\ndirect\n0.919394 0.029788 0.092536 Al\n0.967244 0.486623 0.267378 Al\n0.631966 0.053118 0.427100 Al\n0.409715 0.018157 0.121249 Al\n0.749870 0.945308 0.284455 Al\n0.269227 0.059377 0.261675 Al\n0.382708 0.484936 0.442227 Al\n0.128846 0.951899 0.817990 Al\n0.295734 0.532328 0.619716 Al\n0.109139 0.957660 0.448840 Al\n0.220535 0.988856 0.655101 Al\n0.681744 0.083958 0.607551 Al\n0.049548 0.362569 0.849367 Al\n0.614709 0.797478 0.842143 Al\n0.000314 0.597382 0.051759 Al\n0.519451 0.100719 0.939059 Al\n0.391456 0.796762 0.250742 O\n0.078317 0.240731 0.262965 O\n0.352357 0.848907 0.052189 O\n0.919225 0.794998 0.254094 O\n0.124525 0.781545 0.581499 O\n0.756591 0.216115 0.103801 O\n0.475792 0.297827 0.565715 O\n0.747948 0.785142 0.414609 O\n0.626396 0.223935 0.279841 O\n0.927690 0.693269 0.126217 O\n0.600681 0.840946 0.560070 O\n0.902698 0.701514 0.930609 O\n0.250743 0.231412 0.114644 O\n0.443302 0.260683 0.412662 O\n0.391267 0.382212 0.890821 O\n0.511268 0.852095 0.719521 O\n0.024592 0.246522 0.593332 O\n0.282252 0.798320 0.408819 O\n0.414570 0.859201 0.894780 O\n0.003024 0.279819 0.407598 O\n0.911883 0.149908 0.793014 O\n0.866253 0.173848 0.960065 O\n0.022715 0.707925 0.769996 O\n0.355177 0.243938 0.725775 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.283864580384104,
"density_atomic": 0.09697747659581855,
"volume": 412.4669088546351,
"volume_molar": 6.209834459911757,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -213.30237172,
"energy_per_atom": -5.332559293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.81437172,
"band_gap": 0.0491999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.003000Z",
"spacegroup": 1
}
]
}