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{
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{
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},
{
"id": "mp-1228921",
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"structure_string": "Al3 Ni2 Pt1\n1.0\n2.966308 0.000000 0.000000\n0.000000 2.966308 0.000000\n0.000000 0.000000 8.868396\nAl Ni Pt\n3 2 1\ndirect\n0.500000 0.500000 0.183745 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.816255 Al\n0.000000 0.000000 0.334265 Ni\n0.000000 0.000000 0.665735 Ni\n0.000000 0.000000 0.000000 Pt\n",
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},
{
"id": "mp-16514",
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"structure_string": "Al3 Ni5\n1.0\n3.295058 -3.754748 0.000000\n3.295058 3.754748 0.000000\n0.000000 0.000000 3.740494\nAl Ni\n3 5\ndirect\n0.724468 0.275532 0.500000 Al\n0.275532 0.724468 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.774101 0.774101 0.500000 Ni\n0.225899 0.225899 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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},
{
"id": "mp-1229029",
"created_at": "2022-09-04T14:45:37.037061Z",
"structure_string": "Al3 Ni9 C1\n1.0\n3.695170 0.000000 0.000000\n0.000000 3.695170 0.000000\n0.000000 0.000000 10.543269\nAl Ni C\n3 9 1\ndirect\n0.000000 0.000000 0.813990 Al\n0.000000 0.000000 0.186010 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.823679 Ni\n0.500000 0.500000 0.176321 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.340181 Ni\n0.500000 0.000000 0.659819 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.340181 Ni\n0.000000 0.500000 0.659819 Ni\n0.500000 0.500000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:47:58.007772Z",
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{
"id": "mp-675601",
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"structure_string": "Al12 N4 O12\n1.0\n5.661763 0.000000 0.000000\n0.000000 5.710096 0.000000\n0.000000 0.000000 8.068303\nAl N O\n12 4 12\ndirect\n0.250000 0.507871 0.117251 Al\n0.750000 0.992129 0.617251 Al\n0.250000 0.249381 0.742404 Al\n0.750000 0.492129 0.882749 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.749381 0.757596 Al\n0.750000 0.750619 0.257596 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.250000 0.007871 0.382749 Al\n0.750000 0.250619 0.242404 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.273832 0.508327 N\n0.250000 0.773832 0.991673 N\n0.750000 0.226168 0.008327 N\n0.750000 0.726168 0.491673 N\n0.486825 0.501648 0.746548 O\n0.250000 0.740985 0.512633 O\n0.750000 0.759015 0.012633 O\n0.486825 0.001648 0.753452 O\n0.513175 0.998352 0.246548 O\n0.986825 0.998352 0.246548 O\n0.250000 0.240985 0.987367 O\n0.750000 0.259015 0.487367 O\n0.986825 0.498352 0.253452 O\n0.513175 0.498352 0.253452 O\n0.013175 0.501648 0.746548 O\n0.013175 0.001648 0.753452 O\n",
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{
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"structure_string": "Al6 N2 O6\n1.0\n4.973608 -2.830783 0.000000\n4.973608 2.830783 0.000000\n3.362437 0.000000 4.630781\nAl N O\n6 2 6\ndirect\n0.133336 0.133336 0.133336 Al\n0.866664 0.866664 0.866664 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.736922 0.736922 0.736922 N\n0.263078 0.263078 0.263078 N\n0.740546 0.265882 0.740546 O\n0.265882 0.740546 0.740546 O\n0.740546 0.740546 0.265882 O\n0.259454 0.734118 0.259454 O\n0.734118 0.259454 0.259454 O\n0.259454 0.259454 0.734118 O\n",
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{
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{
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{
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"id": "mp-698160",
"created_at": "2022-09-04T14:41:33.321479Z",
"structure_string": "Al6 P4 H28 O30 F6\n1.0\n7.139761 0.000000 0.000000\n-1.638420 9.227627 0.000000\n-1.348994 -1.270836 9.995340\nAl P H O F\n6 4 28 30 6\ndirect\n0.382813 0.317728 0.151785 Al\n0.617187 0.682272 0.848215 Al\n0.823975 0.554195 0.293445 Al\n0.176025 0.445805 0.706555 Al\n0.293112 0.770863 0.375976 Al\n0.706888 0.229137 0.624024 Al\n0.471190 0.665500 0.128867 P\n0.528810 0.334500 0.871133 P\n0.193912 0.429562 0.398355 P\n0.806088 0.570438 0.601645 P\n0.138938 0.252657 0.935312 H\n0.861062 0.747343 0.064688 H\n0.008411 0.183774 0.041462 H\n0.991589 0.816226 0.958538 H\n0.342693 0.040600 0.091722 H\n0.657307 0.959400 0.908278 H\n0.341889 0.065071 0.247658 H\n0.658111 0.934929 0.752342 H\n0.805731 0.487857 0.031314 H\n0.194269 0.512143 0.968686 H\n0.969223 0.415155 0.108545 H\n0.030777 0.584845 0.891455 H\n0.614513 0.910342 0.522201 H\n0.385487 0.089658 0.477799 H\n0.633792 0.750177 0.457043 H\n0.366208 0.249823 0.542957 H\n0.198067 0.899364 0.596589 H\n0.801933 0.100636 0.403411 H\n0.161810 0.724853 0.594366 H\n0.838190 0.275147 0.405634 H\n0.694493 0.161378 0.054103 H\n0.305507 0.838622 0.945897 H\n0.798791 0.055513 0.140696 H\n0.201209 0.944487 0.859304 H\n0.795212 0.876362 0.280813 H\n0.204788 0.123638 0.719187 H\n0.003919 0.970063 0.312065 H\n0.996081 0.029937 0.687935 H\n0.359925 0.504429 0.101719 O\n0.640075 0.495571 0.898281 O\n0.510637 0.273344 0.006137 O\n0.489363 0.726656 0.993863 O\n0.252347 0.320268 0.295639 O\n0.747653 0.679732 0.704361 O\n0.129707 0.252275 0.030972 O\n0.870293 0.747725 0.969028 O\n0.390177 0.112280 0.172667 O\n0.609823 0.887720 0.827333 O\n0.678381 0.673903 0.204671 O\n0.321619 0.326097 0.795329 O\n0.973732 0.425668 0.360053 O\n0.026268 0.574332 0.639947 O\n0.771224 0.625258 0.462225 O\n0.228776 0.374742 0.537775 O\n0.892469 0.490502 0.117851 O\n0.107531 0.509498 0.882149 O\n0.357466 0.760225 0.204383 O\n0.642534 0.239775 0.795617 O\n0.309898 0.583554 0.403248 O\n0.690102 0.416446 0.596752 O\n0.560928 0.832329 0.446720 O\n0.439072 0.167671 0.553280 O\n0.229248 0.808123 0.553502 O\n0.770752 0.191877 0.446498 O\n0.787902 0.094498 0.052724 O\n0.212098 0.905502 0.947276 O\n0.867864 0.976783 0.287962 O\n0.132136 0.023217 0.712038 O\n0.615282 0.396417 0.259911 F\n0.384718 0.603583 0.740089 F\n0.031953 0.708903 0.307346 F\n0.968047 0.291097 0.692654 F\n0.261471 0.961071 0.361524 F\n0.738529 0.038929 0.638476 F\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-O-P",
"density": 2.289568459178445,
"density_atomic": 0.11237260346857038,
"volume": 658.5234987520525,
"volume_molar": 5.359082707098034,
"formula_full": "Al6 P4 H28 O30 F6",
"formula_reduced": "Al3P2H14(O5F)3",
"formula_anonymous": "A2B3C3D14E15",
"energy": -457.54708312,
"energy_per_atom": -6.183068690810811,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.16508312,
"band_gap": 5.1585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.397000Z",
"spacegroup": 2
}
]
}