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{
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"elements": [
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"volume": 2215.607671517898,
"volume_molar": 6.4147602244310695,
"formula_full": "Cr4 Ni4 H128 N26 Cl22 O24",
"formula_reduced": "Cr2Ni2H64N13Cl11O12",
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"updated_at": "2021-11-28T01:35:59.197000Z",
"spacegroup": 203
},
{
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"created_at": "2022-09-04T14:39:40.951347Z",
"structure_string": "Hf34 O68\n1.0\n10.756053 0.125021 0.307701\n0.129851 11.382808 0.138288\n0.291108 0.131498 11.049680\nHf O\n34 68\ndirect\n0.537629 0.588499 0.780564 Hf\n0.461333 0.510636 0.327172 Hf\n0.785525 0.483000 0.361615 Hf\n0.113415 0.481349 0.250979 Hf\n0.718544 0.098804 0.005882 Hf\n0.564730 0.699252 0.507059 Hf\n0.525367 0.012071 0.555086 Hf\n0.422011 0.028575 0.949296 Hf\n0.029173 0.548579 0.888405 Hf\n0.097410 0.320795 0.696358 Hf\n0.979637 0.007031 0.171270 Hf\n0.057535 0.787422 0.341421 Hf\n0.830724 0.787119 0.052154 Hf\n0.465045 0.352189 0.626463 Hf\n0.967280 0.204798 0.429451 Hf\n0.279742 0.243355 0.465064 Hf\n0.303953 0.960566 0.260156 Hf\n0.796591 0.394290 0.647850 Hf\n0.123378 0.747307 0.064992 Hf\n0.276383 0.762978 0.539686 Hf\n0.491808 0.725133 0.060069 Hf\n0.621536 0.318003 0.882899 Hf\n0.654266 0.213762 0.278523 Hf\n0.301698 0.818219 0.814872 Hf\n0.998181 0.826606 0.785579 Hf\n0.645189 0.859696 0.807131 Hf\n0.629642 0.915651 0.240472 Hf\n0.300004 0.450619 0.949539 Hf\n0.953293 0.626642 0.565672 Hf\n0.824859 0.901617 0.489044 Hf\n0.888163 0.326657 0.085372 Hf\n0.205312 0.214911 0.178758 Hf\n0.084481 0.070219 0.905096 Hf\n0.823427 0.100706 0.710401 Hf\n0.163173 0.548524 0.037142 O\n0.421921 0.360802 0.446098 O\n0.321370 0.799215 0.008035 O\n0.611186 0.072587 0.396916 O\n0.690372 0.974087 0.632761 O\n0.689560 0.472723 0.801477 O\n0.417072 0.587776 0.933439 O\n0.785023 0.546856 0.550678 O\n0.312434 0.317175 0.065107 O\n0.936577 0.941491 0.346390 O\n0.152547 0.314722 0.347469 O\n0.456110 0.861435 0.225681 O\n0.289748 0.484799 0.279355 O\n0.602755 0.086052 0.165908 O\n0.058312 0.119391 0.291834 O\n0.144794 0.726415 0.874824 O\n0.602035 0.708044 0.904354 O\n0.531578 0.164088 0.921658 O\n0.254550 0.997543 0.868726 O\n0.151739 0.898095 0.188221 O\n0.176218 0.451607 0.819452 O\n0.978966 0.515246 0.385694 O\n0.636763 0.284251 0.671481 O\n0.916504 0.828431 0.623321 O\n0.769375 0.218941 0.849652 O\n0.874458 0.078390 0.523160 O\n0.955633 0.658586 0.016868 O\n0.634323 0.598454 0.375447 O\n0.958533 0.807236 0.176834 O\n0.112080 0.225864 0.841463 O\n0.341148 0.063554 0.109736 O\n0.664451 0.843862 0.411595 O\n0.822009 0.811649 0.871853 O\n0.064531 0.338501 0.142271 O\n0.973399 0.015496 0.768465 O\n0.820583 0.333335 0.465157 O\n0.021584 0.899420 0.976434 O\n0.310982 0.124943 0.329722 O\n0.486392 0.589788 0.166715 O\n0.111412 0.202189 0.548004 O\n0.181743 0.849243 0.681926 O\n0.133339 0.664611 0.232121 O\n0.630631 0.729042 0.673671 O\n0.981239 0.459313 0.654138 O\n0.399611 0.649070 0.443275 O\n0.423265 0.155690 0.574710 O\n0.727143 0.012432 0.849429 O\n0.833397 0.204190 0.264728 O\n0.526465 0.519050 0.608226 O\n0.558723 0.915680 0.990961 O\n0.122759 0.679241 0.496122 O\n0.467634 0.928731 0.773607 O\n0.691053 0.283645 0.061930 O\n0.893360 0.735630 0.425747 O\n0.274907 0.335637 0.631325 O\n0.214416 0.872958 0.406380 O\n0.381049 0.701256 0.697765 O\n0.790316 0.957139 0.122259 O\n0.920469 0.417223 0.933932 O\n0.914069 0.252533 0.668593 O\n0.970937 0.652764 0.749514 O\n0.847332 0.460388 0.191654 O\n0.620093 0.383709 0.307637 O\n0.451932 0.395105 0.815549 O\n0.901823 0.135812 0.031850 O\n0.439642 0.867226 0.516060 O\n0.667936 0.762514 0.146038 O\n0.118648 0.104507 0.074894 O\n",
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"updated_at": "2021-11-28T01:34:32.134000Z",
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},
{
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{
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"id": "mp-1203380",
"created_at": "2022-09-04T14:45:58.961446Z",
"structure_string": "Li8 B8 P16 Pb32 O88\n1.0\n6.647823 0.000000 0.000000\n0.000000 12.802064 0.000000\n0.000000 0.000000 25.794047\nLi B P Pb O\n8 8 16 32 88\ndirect\n0.472401 0.244174 0.373281 Li\n0.027599 0.744174 0.626719 Li\n0.972401 0.755826 0.126719 Li\n0.527599 0.255826 0.873281 Li\n0.527599 0.755826 0.626719 Li\n0.972401 0.255826 0.373281 Li\n0.027599 0.244174 0.873281 Li\n0.472401 0.744174 0.126719 Li\n0.530186 0.241559 0.620904 B\n0.969814 0.741559 0.379096 B\n0.030186 0.758441 0.879096 B\n0.469814 0.258441 0.120904 B\n0.469814 0.758441 0.379096 B\n0.030186 0.258441 0.620904 B\n0.969814 0.241559 0.120904 B\n0.530186 0.741559 0.879096 B\n0.714618 0.381542 0.296996 P\n0.785382 0.881542 0.703004 P\n0.214618 0.618458 0.203004 P\n0.285382 0.118458 0.796996 P\n0.285382 0.618458 0.703004 P\n0.214618 0.118458 0.296996 P\n0.785382 0.381542 0.796996 P\n0.714618 0.881542 0.203004 P\n0.216170 0.407428 0.444950 P\n0.283830 0.907428 0.555050 P\n0.716170 0.592572 0.055050 P\n0.783830 0.092572 0.944950 P\n0.783830 0.592572 0.555050 P\n0.716170 0.092572 0.444950 P\n0.283830 0.407428 0.944950 P\n0.216170 0.907428 0.055050 P\n0.291040 0.180282 0.509538 Pb\n0.208960 0.680282 0.490462 Pb\n0.791040 0.819718 0.990462 Pb\n0.708960 0.319718 0.009538 Pb\n0.708960 0.819718 0.490462 Pb\n0.791040 0.319718 0.509538 Pb\n0.208960 0.180282 0.009538 Pb\n0.291040 0.680282 0.990462 Pb\n0.304954 0.031903 0.668275 Pb\n0.195046 0.531903 0.331725 Pb\n0.804954 0.968097 0.831725 Pb\n0.695046 0.468097 0.168275 Pb\n0.695046 0.968097 0.331725 Pb\n0.804954 0.468097 0.668275 Pb\n0.195046 0.031903 0.168275 Pb\n0.304954 0.531903 0.831725 Pb\n0.692923 0.162411 0.221936 Pb\n0.807077 0.662411 0.778064 Pb\n0.192923 0.837589 0.278064 Pb\n0.307077 0.337589 0.721936 Pb\n0.307077 0.837589 0.778064 Pb\n0.192923 0.337589 0.221936 Pb\n0.807077 0.162411 0.721936 Pb\n0.692923 0.662411 0.278064 Pb\n0.692566 0.534943 0.416138 Pb\n0.807434 0.034943 0.583862 Pb\n0.192566 0.465057 0.083862 Pb\n0.307434 0.965057 0.916138 Pb\n0.307434 0.465057 0.583862 Pb\n0.192566 0.965057 0.416138 Pb\n0.807434 0.534943 0.916138 Pb\n0.692566 0.034943 0.083862 Pb\n0.298707 0.521632 0.439818 O\n0.201293 0.021632 0.560182 O\n0.798707 0.478368 0.060182 O\n0.701293 0.978368 0.939818 O\n0.701293 0.478368 0.560182 O\n0.798707 0.978368 0.439818 O\n0.201293 0.521632 0.939818 O\n0.298707 0.021632 0.060182 O\n0.607271 0.476262 0.323850 O\n0.892729 0.976262 0.676150 O\n0.107271 0.523738 0.176150 O\n0.392729 0.023738 0.823850 O\n0.392729 0.523738 0.676150 O\n0.107271 0.023738 0.323850 O\n0.892729 0.476262 0.823850 O\n0.607271 0.976262 0.176150 O\n0.597478 0.352045 0.245702 O\n0.902522 0.852045 0.754298 O\n0.097478 0.647955 0.254298 O\n0.402522 0.147955 0.745702 O\n0.402522 0.647955 0.754298 O\n0.097478 0.147955 0.245702 O\n0.902522 0.352045 0.745702 O\n0.597478 0.852045 0.254298 O\n0.928663 0.418386 0.280156 O\n0.571337 0.918386 0.719844 O\n0.428663 0.581614 0.219844 O\n0.071337 0.081614 0.780156 O\n0.071337 0.581614 0.719844 O\n0.428663 0.081614 0.280156 O\n0.571337 0.418386 0.780156 O\n0.928663 0.918386 0.219844 O\n0.136050 0.387977 0.502005 O\n0.363950 0.887977 0.497995 O\n0.636050 0.612023 0.997995 O\n0.863950 0.112023 0.002005 O\n0.863950 0.612023 0.497995 O\n0.636050 0.112023 0.502005 O\n0.363950 0.387977 0.002005 O\n0.136050 0.887977 0.997995 O\n0.037256 0.394562 0.406879 O\n0.462744 0.894562 0.593121 O\n0.537256 0.605438 0.093121 O\n0.962744 0.105438 0.906879 O\n0.962744 0.605438 0.593121 O\n0.537256 0.105438 0.406879 O\n0.462744 0.394562 0.906879 O\n0.037256 0.894562 0.093121 O\n0.447444 0.279594 0.574931 O\n0.052556 0.779594 0.425069 O\n0.947444 0.720406 0.925069 O\n0.552556 0.220406 0.074931 O\n0.552556 0.720406 0.425069 O\n0.947444 0.220406 0.574931 O\n0.052556 0.279594 0.074931 O\n0.447444 0.779594 0.925069 O\n0.719808 0.285321 0.332816 O\n0.780192 0.785321 0.667184 O\n0.219808 0.714679 0.167184 O\n0.280192 0.214679 0.832816 O\n0.280192 0.714679 0.667184 O\n0.219808 0.214679 0.332816 O\n0.780192 0.285321 0.832816 O\n0.719808 0.785321 0.167184 O\n0.563541 0.135088 0.629148 O\n0.936459 0.635088 0.370852 O\n0.063541 0.864912 0.870852 O\n0.436459 0.364912 0.129148 O\n0.436459 0.864912 0.370852 O\n0.063541 0.364912 0.629148 O\n0.936459 0.135088 0.129148 O\n0.563541 0.635088 0.870852 O\n0.077261 0.189881 0.660568 O\n0.422739 0.689881 0.339432 O\n0.577261 0.810119 0.839432 O\n0.922739 0.310119 0.160568 O\n0.922739 0.810119 0.339432 O\n0.577261 0.310119 0.660568 O\n0.422739 0.189881 0.160568 O\n0.077261 0.689881 0.839432 O\n0.389650 0.329459 0.435063 O\n0.110350 0.829459 0.564937 O\n0.889650 0.670541 0.064937 O\n0.610350 0.170541 0.935063 O\n0.610350 0.670541 0.564937 O\n0.889650 0.170541 0.435063 O\n0.110350 0.329459 0.935063 O\n0.389650 0.829459 0.064937 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Li",
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-Li-O-P-Pb",
"density": 6.562765382785551,
"density_atomic": 0.06924121171576295,
"volume": 2195.2244369143064,
"volume_molar": 8.697335894006377,
"formula_full": "Li8 B8 P16 Pb32 O88",
"formula_reduced": "LiBP2Pb4O11",
"formula_anonymous": "ABC2D4E11",
"energy": -1065.32352609,
"energy_per_atom": -7.008707408486843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.86752609,
"band_gap": 2.5899,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0163307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.814000Z",
"spacegroup": 61
}
]
}