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{
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{
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{
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{
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"id": "mp-1203799",
"created_at": "2022-09-04T14:44:10.910616Z",
"structure_string": "Ti4 Pb4 S24 O84\n1.0\n13.068939 0.000000 0.000000\n0.000000 7.229603 0.000000\n0.000000 0.756182 18.219261\nTi Pb S O\n4 4 24 84\ndirect\n0.132561 0.295768 0.247595 Ti\n0.632561 0.704232 0.252405 Ti\n0.867439 0.704232 0.752405 Ti\n0.367439 0.295768 0.747595 Ti\n0.253679 0.952856 0.514743 Pb\n0.753679 0.047144 0.985257 Pb\n0.746321 0.047144 0.485257 Pb\n0.246321 0.952856 0.014743 Pb\n0.021587 0.211021 0.404977 S\n0.521587 0.788979 0.095023 S\n0.978413 0.788979 0.595023 S\n0.478413 0.211021 0.904977 S\n0.199138 0.440282 0.409095 S\n0.699138 0.559718 0.090905 S\n0.800862 0.559718 0.590905 S\n0.300862 0.440282 0.909095 S\n0.006612 0.202861 0.099654 S\n0.506612 0.797139 0.400346 S\n0.993388 0.797139 0.900346 S\n0.493388 0.202861 0.599654 S\n0.049032 0.594954 0.122707 S\n0.549032 0.405046 0.377293 S\n0.950968 0.405046 0.877293 S\n0.450968 0.594954 0.622707 S\n0.267671 0.931041 0.228667 S\n0.767671 0.068959 0.271333 S\n0.732329 0.068959 0.771333 S\n0.232329 0.931041 0.728667 S\n0.355977 0.255238 0.161212 S\n0.855977 0.744762 0.338788 S\n0.644023 0.744762 0.838788 S\n0.144023 0.255238 0.661212 S\n0.260268 0.292606 0.441320 O\n0.760268 0.707394 0.058680 O\n0.739732 0.707394 0.558680 O\n0.239732 0.292606 0.941320 O\n0.918224 0.234880 0.429488 O\n0.418224 0.765120 0.070512 O\n0.081776 0.765120 0.570512 O\n0.581776 0.234880 0.929488 O\n0.027917 0.234993 0.322333 O\n0.527917 0.765007 0.177667 O\n0.972083 0.765007 0.677667 O\n0.472083 0.234993 0.822333 O\n0.213232 0.625911 0.431063 O\n0.713232 0.374089 0.068937 O\n0.786768 0.374089 0.568937 O\n0.286768 0.625911 0.931063 O\n0.197016 0.430198 0.326461 O\n0.697016 0.569802 0.173539 O\n0.802984 0.569802 0.673539 O\n0.302984 0.430198 0.826461 O\n0.078094 0.398783 0.432318 O\n0.578094 0.601217 0.067682 O\n0.921906 0.601217 0.567682 O\n0.421906 0.398783 0.932318 O\n0.078834 0.051401 0.431672 O\n0.578834 0.948599 0.068328 O\n0.921166 0.948599 0.568328 O\n0.421166 0.051401 0.931672 O\n0.041752 0.169906 0.177808 O\n0.541752 0.830094 0.322192 O\n0.958248 0.830094 0.822192 O\n0.458248 0.169906 0.677808 O\n0.083709 0.519211 0.198108 O\n0.583709 0.480789 0.301892 O\n0.916291 0.480789 0.801892 O\n0.416291 0.519211 0.698108 O\n0.975125 0.423372 0.095399 O\n0.475125 0.576628 0.404601 O\n0.024875 0.576628 0.904601 O\n0.524875 0.423372 0.595399 O\n0.090314 0.174347 0.049445 O\n0.590314 0.825653 0.450555 O\n0.909686 0.825653 0.950555 O\n0.409686 0.174347 0.549445 O\n0.910248 0.116970 0.085308 O\n0.410248 0.883030 0.414692 O\n0.089752 0.883030 0.914692 O\n0.589752 0.116970 0.585308 O\n0.133271 0.612696 0.071984 O\n0.633271 0.387304 0.428016 O\n0.866729 0.387304 0.928016 O\n0.366729 0.612696 0.571984 O\n0.978666 0.743272 0.130058 O\n0.478666 0.256728 0.369942 O\n0.021334 0.256728 0.869942 O\n0.521334 0.743272 0.630058 O\n0.254085 0.332493 0.184308 O\n0.754085 0.667507 0.315692 O\n0.745915 0.667507 0.815692 O\n0.245915 0.332493 0.684308 O\n0.197570 0.052840 0.272285 O\n0.697570 0.947160 0.227715 O\n0.802430 0.947160 0.727715 O\n0.302430 0.052840 0.772285 O\n0.348949 0.194083 0.086531 O\n0.848949 0.805917 0.413469 O\n0.651051 0.805917 0.913469 O\n0.151051 0.194083 0.586531 O\n0.223297 0.900406 0.157263 O\n0.723297 0.099594 0.342737 O\n0.776703 0.099594 0.842737 O\n0.276703 0.900406 0.657263 O\n0.368528 0.066739 0.214878 O\n0.868528 0.933261 0.285122 O\n0.631472 0.933261 0.785122 O\n0.131472 0.066739 0.714878 O\n0.306495 0.778602 0.271780 O\n0.806495 0.221398 0.228220 O\n0.693505 0.221398 0.728220 O\n0.193505 0.778602 0.771780 O\n0.440385 0.367551 0.180235 O\n0.940385 0.632449 0.319765 O\n0.559615 0.632449 0.819765 O\n0.059615 0.367551 0.680235 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Ti",
"Pb",
"S",
"O"
],
"chemical_system": "O-Pb-S-Ti",
"density": 3.022955343734755,
"density_atomic": 0.06738643039968435,
"volume": 1721.4148206393695,
"volume_molar": 8.93672616917279,
"formula_full": "Ti4 Pb4 S24 O84",
"formula_reduced": "TiPb(S2O7)3",
"formula_anonymous": "ABC6D21",
"energy": -784.82671054,
"energy_per_atom": -6.765747504655173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.11871054,
"band_gap": 2.7366,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0237141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.483000Z",
"spacegroup": 14
}
]
}