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{
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{
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{
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{
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"structure_string": "Li2 Ti3 Sn1 P6 O24\n1.0\n7.528947 -4.328605 0.000000\n7.528947 4.328605 0.000000\n5.040309 0.000000 7.072280\nLi Ti Sn P O\n2 3 1 6 24\ndirect\n0.002483 0.002483 0.002483 Li\n0.500038 0.500038 0.500038 Li\n0.141800 0.141800 0.141800 Ti\n0.357587 0.357587 0.357587 Ti\n0.642130 0.642130 0.642130 Ti\n0.857962 0.857962 0.857962 Sn\n0.749305 0.042553 0.455042 P\n0.042553 0.455042 0.749305 P\n0.455042 0.749305 0.042553 P\n0.538147 0.252981 0.959719 P\n0.959719 0.538147 0.252981 P\n0.252981 0.959719 0.538147 P\n0.307462 0.123425 0.495908 O\n0.495908 0.307462 0.123425 O\n0.916378 0.059068 0.265925 O\n0.123425 0.495908 0.307462 O\n0.800361 0.015243 0.614270 O\n0.582732 0.230939 0.434835 O\n0.059068 0.265925 0.916378 O\n0.230939 0.434835 0.582732 O\n0.375217 0.196216 0.000319 O\n0.434835 0.582732 0.230939 O\n0.730190 0.088327 0.946333 O\n0.000319 0.375217 0.196216 O\n0.015243 0.614270 0.800361 O\n0.265925 0.916378 0.059068 O\n0.555997 0.418529 0.769991 O\n0.614270 0.800361 0.015243 O\n0.769991 0.555997 0.418529 O\n0.946333 0.730190 0.088327 O\n0.418529 0.769991 0.555997 O\n0.196216 0.000319 0.375217 O\n0.874225 0.500695 0.697661 O\n0.088327 0.946333 0.730190 O\n0.500695 0.697661 0.874225 O\n0.697661 0.874225 0.500695 O\n",
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{
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"structure_string": "Mg4 Si6\n1.0\n4.415452 0.000000 0.000000\n2.044412 4.873080 0.000000\n1.913350 1.320241 8.250970\nMg Si\n4 6\ndirect\n0.674823 0.229453 0.909489 Mg\n0.325177 0.770547 0.090511 Mg\n0.495451 0.832161 0.678400 Mg\n0.504549 0.167839 0.321600 Mg\n0.851296 0.215695 0.565137 Si\n0.789952 0.579665 0.340040 Si\n0.210048 0.420335 0.659960 Si\n0.148704 0.784305 0.434863 Si\n0.967375 0.680481 0.883391 Si\n0.032625 0.319519 0.116609 Si\n",
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{
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"created_at": "2022-09-04T14:43:13.088794Z",
"structure_string": "Na2 La2 S4 O16\n1.0\n6.497643 0.000000 0.000000\n1.397768 6.697491 0.000000\n0.140315 0.414128 7.152402\nNa La S O\n2 2 4 16\ndirect\n0.422520 0.781162 0.345487 Na\n0.577480 0.218838 0.654513 Na\n0.119232 0.729835 0.823103 La\n0.880768 0.270165 0.176897 La\n0.901561 0.795762 0.321624 S\n0.620033 0.703829 0.837518 S\n0.098439 0.204238 0.678376 S\n0.379967 0.296171 0.162482 S\n0.063941 0.745390 0.469691 O\n0.197798 0.376663 0.704555 O\n0.801051 0.544382 0.909296 O\n0.736773 0.972753 0.364530 O\n0.936059 0.254610 0.530309 O\n0.508639 0.627680 0.685889 O\n0.263227 0.027247 0.635470 O\n0.198949 0.455618 0.090704 O\n0.460606 0.761534 0.986773 O\n0.006491 0.858667 0.144226 O\n0.802202 0.623337 0.295445 O\n0.279624 0.128511 0.230438 O\n0.993509 0.141333 0.855774 O\n0.491361 0.372320 0.314111 O\n0.539394 0.238466 0.013227 O\n0.720376 0.871489 0.769562 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"La",
"S",
"O"
],
"chemical_system": "La-Na-O-S",
"density": 3.7773526227945067,
"density_atomic": 0.07710656226092066,
"volume": 311.2575544320919,
"volume_molar": 7.810153355847581,
"formula_full": "Na2 La2 S4 O16",
"formula_reduced": "NaLa(SO4)2",
"formula_anonymous": "ABC2D8",
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -158.27931917,
"band_gap": 4.1818,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.789000Z",
"spacegroup": 2
},
{
"id": "mp-775817",
"created_at": "2022-09-04T14:43:14.397036Z",
"structure_string": "Li40 Sb8 S32\n1.0\n10.656436 0.000000 0.000000\n0.000000 12.308700 0.000000\n0.000000 0.000000 12.610421\nLi Sb S\n40 8 32\ndirect\n0.380044 0.118645 0.130299 Li\n0.880044 0.118645 0.369701 Li\n0.594711 0.146110 0.661297 Li\n0.094711 0.146110 0.838703 Li\n0.387022 0.140977 0.901752 Li\n0.887022 0.140977 0.598248 Li\n0.157681 0.097313 0.361823 Li\n0.657681 0.097313 0.138177 Li\n0.161075 0.116826 0.604635 Li\n0.661075 0.116826 0.895365 Li\n0.161075 0.383174 0.104635 Li\n0.661075 0.383174 0.395365 Li\n0.157681 0.402687 0.861823 Li\n0.657681 0.402687 0.638177 Li\n0.387022 0.359023 0.401752 Li\n0.887022 0.359023 0.098248 Li\n0.094711 0.353890 0.338703 Li\n0.594711 0.353890 0.161297 Li\n0.880044 0.381355 0.869701 Li\n0.380044 0.381355 0.630299 Li\n0.119956 0.618645 0.130299 Li\n0.619956 0.618645 0.369701 Li\n0.905289 0.646110 0.661297 Li\n0.405289 0.646110 0.838703 Li\n0.612978 0.640977 0.598248 Li\n0.112978 0.640977 0.901752 Li\n0.342319 0.597313 0.361823 Li\n0.842319 0.597313 0.138177 Li\n0.338925 0.616826 0.604635 Li\n0.838925 0.616826 0.895365 Li\n0.338925 0.883174 0.104635 Li\n0.838925 0.883174 0.395365 Li\n0.342319 0.902687 0.861823 Li\n0.842319 0.902687 0.638177 Li\n0.612978 0.859023 0.098248 Li\n0.112978 0.859023 0.401752 Li\n0.905289 0.853890 0.161297 Li\n0.405289 0.853890 0.338703 Li\n0.119956 0.881355 0.630299 Li\n0.619956 0.881355 0.869701 Li\n0.068991 0.120525 0.108425 Sb\n0.568991 0.120525 0.391575 Sb\n0.068991 0.379475 0.608425 Sb\n0.568991 0.379475 0.891575 Sb\n0.431009 0.620525 0.108425 Sb\n0.931009 0.620525 0.391575 Sb\n0.431009 0.879475 0.608425 Sb\n0.931009 0.879475 0.891575 Sb\n0.003397 0.975031 0.286011 S\n0.503397 0.975031 0.213989 S\n0.231530 0.030278 0.994436 S\n0.731530 0.030278 0.505564 S\n0.220882 0.224535 0.221237 S\n0.720882 0.224535 0.278763 S\n0.534298 0.219916 0.024675 S\n0.034298 0.219916 0.475325 S\n0.034298 0.280084 0.975325 S\n0.534298 0.280084 0.524675 S\n0.220882 0.275465 0.721237 S\n0.720882 0.275465 0.778763 S\n0.231530 0.469722 0.494436 S\n0.731530 0.469722 0.005564 S\n0.503397 0.524969 0.713989 S\n0.003397 0.524969 0.786011 S\n0.496603 0.475031 0.286011 S\n0.996603 0.475031 0.213989 S\n0.268470 0.530278 0.994436 S\n0.768470 0.530278 0.505564 S\n0.279118 0.724535 0.221237 S\n0.779118 0.724535 0.278763 S\n0.465702 0.719916 0.475325 S\n0.965702 0.719916 0.024675 S\n0.965702 0.780084 0.524675 S\n0.465702 0.780084 0.975325 S\n0.279118 0.775465 0.721237 S\n0.779118 0.775465 0.778763 S\n0.268470 0.969722 0.494436 S\n0.768470 0.969722 0.005564 S\n0.496603 0.024969 0.786011 S\n0.996603 0.024969 0.713989 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.286709165721612,
"density_atomic": 0.04836556142915669,
"volume": 1654.0694997861187,
"volume_molar": 12.451299193168495,
"formula_full": "Li40 Sb8 S32",
"formula_reduced": "Li5SbS4",
"formula_anonymous": "AB4C5",
"energy": -338.70571322,
"energy_per_atom": -4.23382141525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.60971322,
"band_gap": 1.5475,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.317000Z",
"spacegroup": 61
}
]
}