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"updated_at": "2021-11-28T01:35:11.742000Z",
"spacegroup": 65
},
{
"id": "mp-1223115",
"created_at": "2022-09-04T14:41:04.873106Z",
"structure_string": "La8 Sb4 Pb2\n1.0\n-4.876688 4.876688 4.894986\n4.876688 -4.876688 4.894986\n4.876688 4.876688 -4.894986\nLa Sb Pb\n8 4 2\ndirect\n0.983070 0.378635 0.251733 La\n0.126902 0.731337 0.748267 La\n0.623098 0.871365 0.104435 La\n0.766930 0.518663 0.895565 La\n0.128635 0.233070 0.751733 La\n0.481337 0.376902 0.248267 La\n0.621365 0.873098 0.604435 La\n0.268663 0.016930 0.395565 La\n0.375000 0.500226 0.625226 Sb\n0.875000 0.749774 0.374774 Sb\n0.499774 0.125000 0.874774 Sb\n0.250226 0.625000 0.125226 Sb\n0.750000 0.250000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Sb",
"Pb"
],
"chemical_system": "La-Pb-Sb",
"density": 7.177335573286128,
"density_atomic": 0.030065376572934534,
"volume": 465.65190913334794,
"volume_molar": 20.030152442598226,
"formula_full": "La8 Sb4 Pb2",
"formula_reduced": "La4Sb2Pb",
"formula_anonymous": "AB2C4",
"energy": -77.60278539,
"energy_per_atom": -5.543056099285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -76.83478539,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.389000Z",
"spacegroup": 122
},
{
"id": "mp-625774",
"created_at": "2022-09-04T14:41:04.869035Z",
"structure_string": "Al8 H24 O24\n1.0\n5.135988 0.000000 0.000000\n0.105524 8.863738 0.000000\n0.153659 1.153129 9.484704\nAl H O\n8 24 24\ndirect\n0.998233 0.336777 0.499251 Al\n0.001861 0.668336 0.498709 Al\n0.502014 0.836009 0.499420 Al\n0.499341 0.173852 0.502871 Al\n0.982541 0.830641 0.994808 Al\n0.977314 0.166406 0.998140 Al\n0.476297 0.332683 0.996855 Al\n0.489363 0.664874 0.998733 Al\n0.825921 0.011108 0.394365 H\n0.364689 0.970832 0.704398 H\n0.675905 0.488777 0.606077 H\n0.327770 0.514373 0.386243 H\n0.152899 0.124474 0.336983 H\n0.914444 0.897793 0.617259 H\n0.351860 0.601952 0.686802 H\n0.661053 0.378611 0.299935 H\n0.241511 0.794313 0.295993 H\n0.762753 0.222801 0.705610 H\n0.286293 0.274580 0.708341 H\n0.695780 0.725916 0.290384 H\n0.073632 0.960402 0.203450 H\n0.863731 0.031592 0.788531 H\n0.165784 0.524600 0.887795 H\n0.806265 0.475071 0.100625 H\n0.133058 0.607802 0.192083 H\n0.842743 0.402868 0.815384 H\n0.393951 0.102484 0.890490 H\n0.574093 0.896063 0.112145 H\n0.264260 0.780926 0.794816 H\n0.633965 0.131003 0.200088 H\n0.161377 0.306581 0.199549 H\n0.795342 0.721390 0.790329 H\n0.636896 0.019722 0.389977 O\n0.361229 0.989829 0.601707 O\n0.865863 0.491672 0.610361 O\n0.137047 0.517519 0.386501 O\n0.202867 0.209143 0.385594 O\n0.815699 0.805791 0.609452 O\n0.306733 0.679804 0.608537 O\n0.693533 0.330257 0.395898 O\n0.193881 0.832485 0.385275 O\n0.802290 0.180125 0.616587 O\n0.304952 0.307891 0.605075 O\n0.691446 0.701629 0.394263 O\n0.106598 0.985771 0.102908 O\n0.856637 0.010572 0.890938 O\n0.355823 0.515403 0.883721 O\n0.616123 0.483450 0.107356 O\n0.177792 0.677820 0.107713 O\n0.783245 0.317866 0.882650 O\n0.293453 0.197216 0.887365 O\n0.668272 0.800062 0.108481 O\n0.298599 0.822820 0.882970 O\n0.662260 0.172692 0.101323 O\n0.154601 0.313317 0.096434 O\n0.807740 0.689469 0.892877 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.3998760291525714,
"density_atomic": 0.12969503011072575,
"volume": 431.78215813042794,
"volume_molar": 4.643308810567885,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -343.43315624,
"energy_per_atom": -6.132734932857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -326.94515624,
"band_gap": 4.8775,
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"is_magnetic": false,
"total_magnetization": 0.0004398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.975000Z",
"spacegroup": 1
}
]
}