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{
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{
"id": "mp-1228746",
"created_at": "2022-09-04T14:42:47.715168Z",
"structure_string": "Ca43 Al16 Pb13\n1.0\n19.274229 -5.811549 0.000000\n19.274229 5.811549 0.000000\n17.521935 0.000000 9.912204\nCa Al Pb\n43 16 13\ndirect\n0.165438 0.834562 0.500000 Ca\n0.682387 0.317613 0.000000 Ca\n0.331772 0.667476 0.331772 Ca\n0.842021 0.158579 0.842021 Ca\n0.500000 0.834562 0.165438 Ca\n0.000000 0.317613 0.682387 Ca\n0.331772 0.331772 0.667476 Ca\n0.842021 0.842021 0.158579 Ca\n0.165438 0.500000 0.834562 Ca\n0.682387 0.000000 0.317613 Ca\n0.500000 0.165438 0.834562 Ca\n0.000000 0.682387 0.317613 Ca\n0.668228 0.668228 0.332524 Ca\n0.157979 0.157979 0.841421 Ca\n0.668228 0.332524 0.668228 Ca\n0.157979 0.841421 0.157979 Ca\n0.332524 0.668228 0.668228 Ca\n0.841421 0.157979 0.157979 Ca\n0.834562 0.165438 0.500000 Ca\n0.317613 0.682387 0.000000 Ca\n0.834562 0.500000 0.165438 Ca\n0.317613 0.000000 0.682387 Ca\n0.667476 0.331772 0.331772 Ca\n0.158579 0.842021 0.842021 Ca\n0.055534 0.575600 0.055534 Ca\n0.555674 0.072177 0.555674 Ca\n0.055534 0.055534 0.575600 Ca\n0.555674 0.555674 0.072177 Ca\n0.814910 0.814910 0.814910 Ca\n0.314584 0.314584 0.314584 Ca\n0.575600 0.055534 0.055534 Ca\n0.072177 0.555674 0.555674 Ca\n0.944466 0.424400 0.944466 Ca\n0.444326 0.927823 0.444326 Ca\n0.944466 0.944466 0.424400 Ca\n0.444326 0.444326 0.927823 Ca\n0.185090 0.185090 0.185090 Ca\n0.685416 0.685416 0.685416 Ca\n0.424400 0.944466 0.944466 Ca\n0.927823 0.444326 0.444326 Ca\n0.250816 0.250816 0.250816 Ca\n0.749184 0.749184 0.749184 Ca\n0.500000 0.500000 0.500000 Ca\n0.787811 0.019909 0.787811 Al\n0.287413 0.521005 0.287413 Al\n0.787811 0.787811 0.019909 Al\n0.287413 0.287413 0.521005 Al\n0.904299 0.904299 0.904299 Al\n0.403900 0.403900 0.403900 Al\n0.019909 0.787811 0.787811 Al\n0.521005 0.287413 0.287413 Al\n0.212189 0.980091 0.212189 Al\n0.712587 0.478995 0.712587 Al\n0.212189 0.212189 0.980091 Al\n0.712587 0.712587 0.478995 Al\n0.095701 0.095701 0.095701 Al\n0.596100 0.596100 0.596100 Al\n0.980091 0.212189 0.212189 Al\n0.478995 0.712587 0.712587 Al\n0.359361 0.359361 0.921176 Pb\n0.856271 0.856271 0.433148 Pb\n0.640639 0.078824 0.640639 Pb\n0.143729 0.566852 0.143729 Pb\n0.921176 0.359361 0.359361 Pb\n0.433148 0.856271 0.856271 Pb\n0.640639 0.640639 0.078824 Pb\n0.143729 0.143729 0.566852 Pb\n0.359361 0.921176 0.359361 Pb\n0.856271 0.433148 0.856271 Pb\n0.078824 0.640639 0.640639 Pb\n0.566852 0.143729 0.143729 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 72,
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"elements": [
"Ca",
"Al",
"Pb"
],
"chemical_system": "Al-Ca-Pb",
"density": 3.6257809206529483,
"density_atomic": 0.032423758105210976,
"volume": 2220.5939165462914,
"volume_molar": 18.57323491144647,
"formula_full": "Ca43 Al16 Pb13",
"formula_reduced": "Ca43Al16Pb13",
"formula_anonymous": "A13B16C43",
"energy": -224.60286077,
"energy_per_atom": -3.119484177361111,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -224.60286077,
"band_gap": 0.2389999999999998,
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"updated_at": "2021-11-28T01:35:56.457000Z",
"spacegroup": 166
},
{
"id": "mp-759819",
"created_at": "2022-09-04T14:43:01.484624Z",
"structure_string": "Li13 Mn17 O40\n1.0\n2.923707 5.065758 0.000000\n-2.923707 5.065758 0.000000\n0.000000 3.249915 23.817830\nLi Mn O\n13 17 40\ndirect\n0.771236 0.771236 0.177223 Li\n0.500000 0.500000 0.000000 Li\n0.823786 0.823786 0.028646 Li\n0.099612 0.099612 0.700415 Li\n0.971763 0.971763 0.578673 Li\n0.568969 0.568969 0.773181 Li\n0.176214 0.176214 0.971354 Li\n0.630373 0.630373 0.626143 Li\n0.028237 0.028237 0.421327 Li\n0.228764 0.228764 0.822777 Li\n0.369627 0.369627 0.373857 Li\n0.431031 0.431031 0.226819 Li\n0.900388 0.900388 0.299585 Li\n0.301746 0.301746 0.099380 Mn\n0.901781 0.901781 0.798346 Mn\n0.302365 0.795929 0.099549 Mn\n0.697635 0.204071 0.900451 Mn\n0.098219 0.098219 0.201654 Mn\n0.204071 0.697635 0.900451 Mn\n0.698254 0.698254 0.900620 Mn\n0.795929 0.302365 0.099549 Mn\n0.100001 0.600083 0.700447 Mn\n0.399917 0.899999 0.299553 Mn\n0.600083 0.100001 0.700447 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.899999 0.399917 0.299553 Mn\n0.297582 0.297582 0.602715 Mn\n0.702418 0.702418 0.397285 Mn\n0.412857 0.971596 0.146678 O\n0.971596 0.412857 0.146678 O\n0.634283 0.173501 0.058162 O\n0.452398 0.452398 0.142375 O\n0.853287 0.853287 0.942313 O\n0.587143 0.028404 0.853322 O\n0.173501 0.634283 0.058162 O\n0.633416 0.633416 0.058222 O\n0.826499 0.365717 0.941838 O\n0.366584 0.366584 0.941778 O\n0.970032 0.970032 0.147887 O\n0.936322 0.936322 0.658901 O\n0.751467 0.209297 0.751326 O\n0.365717 0.826499 0.941838 O\n0.146713 0.146713 0.057687 O\n0.547602 0.547602 0.857625 O\n0.028405 0.587143 0.853322 O\n0.991185 0.448087 0.648797 O\n0.029968 0.029968 0.852113 O\n0.433073 0.433073 0.652801 O\n0.169002 0.169002 0.548173 O\n0.209297 0.751467 0.751326 O\n0.766309 0.766309 0.747527 O\n0.171341 0.615992 0.546143 O\n0.828659 0.384008 0.453857 O\n0.448087 0.991185 0.648797 O\n0.645957 0.645957 0.543497 O\n0.063678 0.063678 0.341099 O\n0.263298 0.263298 0.741656 O\n0.384008 0.828659 0.453857 O\n0.830998 0.830998 0.451827 O\n0.233691 0.233691 0.252473 O\n0.566927 0.566927 0.347199 O\n0.008815 0.551913 0.351203 O\n0.615992 0.171341 0.546143 O\n0.736702 0.736702 0.258344 O\n0.354043 0.354043 0.456503 O\n0.551913 0.008815 0.351203 O\n0.248533 0.790703 0.248674 O\n0.790703 0.248533 0.248674 O\n",
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"elements": [
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"Mn",
"O"
],
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"density": 3.9168108392166965,
"density_atomic": 0.09921733707749182,
"volume": 705.5218579926997,
"volume_molar": 6.069645625841097,
"formula_full": "Li13 Mn17 O40",
"formula_reduced": "Li13Mn17O40",
"formula_anonymous": "A13B17C40",
"energy": -521.6836343599999,
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"updated_at": "2021-11-28T01:35:56.511000Z",
"spacegroup": 12
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{
"id": "mp-532236",
"created_at": "2022-09-04T14:45:30.052890Z",
"structure_string": "Mn17 Fe13 O40\n1.0\n6.199281 0.000000 0.000000\n0.043078 -6.209827 0.000000\n-3.097849 2.962214 -21.477367\nMn Fe O\n17 13 40\ndirect\n0.701692 0.703533 0.899483 Mn\n0.470213 0.221906 0.949388 Mn\n0.080468 0.820522 0.149927 Mn\n0.919532 0.179478 0.850073 Mn\n0.673704 0.428264 0.350513 Mn\n0.605970 0.601314 0.199533 Mn\n0.529787 0.778094 0.050612 Mn\n0.298308 0.296467 0.100517 Mn\n0.271081 0.023432 0.549438 Mn\n0.205828 0.198426 0.400257 Mn\n0.122331 0.371237 0.249563 Mn\n0.000000 0.500000 0.500000 Mn\n0.877669 0.628763 0.750437 Mn\n0.794172 0.801574 0.599743 Mn\n0.728919 0.976568 0.450562 Mn\n0.394030 0.398686 0.800467 Mn\n0.326296 0.571736 0.649487 Mn\n0.200716 0.702305 0.900742 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.902334 0.903431 0.299526 Fe\n0.799284 0.297695 0.099258 Fe\n0.600969 0.100410 0.200692 Fe\n0.500000 0.500000 0.500000 Fe\n0.403315 0.895383 0.300669 Fe\n0.199651 0.700129 0.399806 Fe\n0.097666 0.096569 0.700474 Fe\n0.800349 0.299871 0.600194 Fe\n0.596685 0.104617 0.699331 Fe\n0.399031 0.899590 0.799308 Fe\n0.637686 0.672110 0.807526 O\n0.428207 0.462627 0.892429 O\n0.452558 0.913696 0.896160 O\n0.186278 0.648049 0.803891 O\n0.226939 0.253327 0.007360 O\n0.220377 0.742265 0.996425 O\n0.024127 0.061756 0.092978 O\n0.051680 0.512298 0.095792 O\n0.975873 0.938244 0.907022 O\n0.948320 0.487702 0.904208 O\n0.779623 0.257735 0.003575 O\n0.773061 0.746673 0.992640 O\n0.840016 0.878208 0.207020 O\n0.813722 0.351951 0.196109 O\n0.653136 0.672786 0.292865 O\n0.645059 0.119644 0.296451 O\n0.571793 0.537373 0.107571 O\n0.547442 0.086304 0.103840 O\n0.389318 0.845943 0.204430 O\n0.362314 0.327890 0.192474 O\n0.418007 0.446887 0.403879 O\n0.433072 0.920012 0.393398 O\n0.264194 0.262663 0.491846 O\n0.245606 0.713990 0.496418 O\n0.158280 0.126835 0.307404 O\n0.150807 0.679942 0.303912 O\n0.969368 0.475183 0.408113 O\n0.983912 0.955614 0.395970 O\n0.016088 0.044386 0.604030 O\n0.030632 0.524817 0.591887 O\n0.841720 0.873165 0.692596 O\n0.849193 0.320058 0.696088 O\n0.735806 0.737337 0.508154 O\n0.754394 0.286010 0.503582 O\n0.566928 0.079988 0.606602 O\n0.581993 0.553113 0.596121 O\n0.610682 0.154057 0.795570 O\n0.346864 0.327214 0.707135 O\n0.354941 0.880356 0.703549 O\n0.159984 0.121792 0.792980 O\n",
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"updated_at": "2021-11-28T01:36:59.117000Z",
"spacegroup": 2
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{
"id": "mp-1197596",
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{
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