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{
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{
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"structure_string": "Li4 Sn4 P12 O36\n1.0\n5.599307 0.000000 0.000000\n0.000000 10.914669 0.000000\n0.000000 0.000000 11.872841\nLi Sn P O\n4 4 12 36\ndirect\n0.411644 0.528107 0.635579 Li\n0.911644 0.971893 0.364421 Li\n0.588356 0.028107 0.864421 Li\n0.088356 0.471893 0.135579 Li\n0.601476 0.393222 0.914832 Sn\n0.398524 0.893222 0.585168 Sn\n0.101476 0.106778 0.085168 Sn\n0.898524 0.606778 0.414832 Sn\n0.111617 0.851603 0.859328 P\n0.594193 0.298766 0.182802 P\n0.388383 0.148397 0.359328 P\n0.611617 0.648397 0.140672 P\n0.119089 0.583038 0.874704 P\n0.888383 0.351603 0.640672 P\n0.619089 0.916962 0.125296 P\n0.094193 0.201234 0.817198 P\n0.905807 0.701234 0.682802 P\n0.405807 0.798766 0.317198 P\n0.880911 0.083038 0.625296 P\n0.380911 0.416962 0.374704 P\n0.628243 0.803059 0.389664 O\n0.414996 0.905143 0.222351 O\n0.876382 0.220459 0.575448 O\n0.128243 0.696941 0.610336 O\n0.585004 0.405143 0.277649 O\n0.147885 0.450659 0.318591 O\n0.086124 0.322242 0.739090 O\n0.623618 0.779541 0.075448 O\n0.913876 0.822242 0.760910 O\n0.352115 0.549341 0.818591 O\n0.004996 0.442636 0.564609 O\n0.647885 0.049341 0.681409 O\n0.151007 0.119900 0.305175 O\n0.016960 0.497533 0.961632 O\n0.848993 0.619900 0.194825 O\n0.495004 0.557364 0.064609 O\n0.376382 0.279541 0.424552 O\n0.914996 0.594857 0.777649 O\n0.123618 0.720459 0.924552 O\n0.667883 0.693308 0.624892 O\n0.983040 0.997533 0.538368 O\n0.413876 0.677758 0.239090 O\n0.852115 0.950659 0.181409 O\n0.995004 0.942636 0.935391 O\n0.371757 0.303059 0.110336 O\n0.085004 0.094857 0.722351 O\n0.483040 0.502467 0.461632 O\n0.167883 0.806692 0.375108 O\n0.871757 0.196941 0.889664 O\n0.348993 0.880100 0.805175 O\n0.832117 0.306692 0.124892 O\n0.586124 0.177758 0.260910 O\n0.516960 0.002467 0.038368 O\n0.332117 0.193308 0.875108 O\n0.504996 0.057364 0.435391 O\n0.651007 0.380100 0.694825 O\n",
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{
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"structure_string": "B8 H48 C12 N24 O24\n1.0\n20.015245 0.000000 0.000000\n0.000000 3.821694 0.000000\n0.000000 0.086522 14.117702\nB H C N O\n8 48 12 24 24\ndirect\n0.632331 0.446391 0.167441 B\n0.989869 0.341130 0.137999 B\n0.132331 0.553609 0.332559 B\n0.010131 0.658870 0.862001 B\n0.867669 0.446391 0.667441 B\n0.510131 0.341130 0.637999 B\n0.367669 0.553609 0.832559 B\n0.489869 0.658870 0.362001 B\n0.079885 0.570934 0.155991 H\n0.794735 0.739008 0.017652 H\n0.475125 0.205397 0.104082 H\n0.940839 0.137409 0.254269 H\n0.920115 0.429066 0.844009 H\n0.657584 0.862796 0.419681 H\n0.353578 0.814686 0.363210 H\n0.975125 0.794603 0.395918 H\n0.579885 0.429066 0.344009 H\n0.066833 0.300092 0.497152 H\n0.420115 0.570934 0.655991 H\n0.459750 0.352484 0.814085 H\n0.059161 0.862591 0.745731 H\n0.681031 0.209693 0.276285 H\n0.818969 0.209693 0.776285 H\n0.705265 0.739008 0.517652 H\n0.566833 0.699908 0.002848 H\n0.944773 0.346684 0.010272 H\n0.146422 0.814686 0.863210 H\n0.040250 0.352484 0.314085 H\n0.318361 0.451988 0.954972 H\n0.205265 0.260992 0.982348 H\n0.181639 0.451988 0.454972 H\n0.555227 0.346684 0.510272 H\n0.559161 0.137409 0.754269 H\n0.444773 0.653316 0.489728 H\n0.318969 0.790307 0.723715 H\n0.055227 0.653316 0.989728 H\n0.234923 0.771702 0.854303 H\n0.433167 0.300092 0.997152 H\n0.524875 0.794603 0.895918 H\n0.265077 0.771702 0.354303 H\n0.024875 0.205397 0.604082 H\n0.294735 0.260992 0.482348 H\n0.818361 0.548012 0.545028 H\n0.440839 0.862591 0.245731 H\n0.959750 0.647516 0.685915 H\n0.765077 0.228298 0.145697 H\n0.842416 0.862796 0.919681 H\n0.540250 0.647516 0.185915 H\n0.681639 0.548012 0.045028 H\n0.734923 0.228298 0.645697 H\n0.853578 0.185314 0.136790 H\n0.646422 0.185314 0.636790 H\n0.933167 0.699908 0.502848 H\n0.157584 0.137204 0.080319 H\n0.342416 0.137204 0.580319 H\n0.181031 0.790307 0.223715 H\n0.187532 0.965149 0.736798 C\n0.812468 0.034851 0.263202 C\n0.759471 0.870564 0.399506 C\n0.126825 0.160740 0.609340 C\n0.259471 0.129436 0.100494 C\n0.312468 0.965149 0.236798 C\n0.626825 0.839260 0.890660 C\n0.740529 0.870564 0.899506 C\n0.873175 0.839260 0.390660 C\n0.687532 0.034851 0.763202 C\n0.373175 0.160740 0.109340 C\n0.240529 0.129436 0.600494 C\n0.817139 0.772192 0.441214 N\n0.568077 0.772899 0.932854 N\n0.309875 0.859762 0.327315 N\n0.068077 0.227101 0.567146 N\n0.754059 0.005436 0.311403 N\n0.182861 0.227808 0.558786 N\n0.126697 0.033725 0.698832 N\n0.809875 0.140238 0.172685 N\n0.797122 0.831985 0.950464 N\n0.245941 0.994564 0.688597 N\n0.297122 0.168015 0.549536 N\n0.931923 0.772899 0.432854 N\n0.682861 0.772192 0.941214 N\n0.690125 0.140238 0.672685 N\n0.702878 0.831985 0.450464 N\n0.190125 0.859762 0.827315 N\n0.431923 0.227101 0.067146 N\n0.373303 0.033725 0.198832 N\n0.254059 0.994564 0.188597 N\n0.745941 0.005436 0.811403 N\n0.202878 0.168015 0.049536 N\n0.317139 0.227808 0.058786 N\n0.873303 0.966275 0.301168 N\n0.626697 0.966275 0.801168 N\n0.813781 0.418933 0.607966 O\n0.073612 0.405379 0.365042 O\n0.515434 0.254631 0.732268 O\n0.438317 0.733348 0.423102 O\n0.926388 0.594621 0.634958 O\n0.484566 0.745369 0.267732 O\n0.061683 0.733348 0.923102 O\n0.952481 0.497029 0.894993 O\n0.863460 0.323459 0.759797 O\n0.573612 0.594621 0.134958 O\n0.313781 0.581067 0.892034 O\n0.047519 0.502971 0.105007 O\n0.636540 0.323459 0.259797 O\n0.686219 0.418933 0.107966 O\n0.136540 0.676541 0.240203 O\n0.426388 0.405379 0.865042 O\n0.547519 0.497029 0.394993 O\n0.363460 0.676541 0.740203 O\n0.938317 0.266652 0.076898 O\n0.984566 0.254631 0.232268 O\n0.561683 0.266652 0.576898 O\n0.015434 0.745369 0.767732 O\n0.452481 0.502971 0.605007 O\n0.186219 0.581067 0.392034 O\n",
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{
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"structure_string": "Sr2 Ca2 Y2 Bi2 O12\n1.0\n5.863999 0.000071 0.007336\n0.004247 6.038070 -0.000213\n0.017488 0.005139 8.417659\nSr Ca Y Bi O\n2 2 2 2 12\ndirect\n0.510734 0.549825 0.250066 Sr\n0.489266 0.450175 0.749934 Sr\n0.985932 0.048773 0.248528 Ca\n0.014068 0.951227 0.751472 Ca\n0.500000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.186128 0.203854 0.937333 O\n0.309713 0.707608 0.553954 O\n0.813872 0.796146 0.062667 O\n0.690287 0.292392 0.446046 O\n0.294212 0.695988 0.949787 O\n0.204580 0.191637 0.563501 O\n0.705788 0.304012 0.050213 O\n0.795420 0.808363 0.436499 O\n0.380685 0.966291 0.258182 O\n0.098191 0.441564 0.242326 O\n0.619315 0.033709 0.741818 O\n0.901809 0.558436 0.757674 O\n",
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{
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"structure_string": "Na1 Pr1 V4 O12\n1.0\n5.314046 0.000000 -0.000000\n0.000000 5.314046 0.000000\n-0.000000 0.000000 7.556921\nNa Pr V O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 -0.000000 Pr\n0.000000 0.500000 0.743815 V\n-0.000000 0.500000 0.256185 V\n0.500000 0.000000 0.743815 V\n0.500000 -0.000000 0.256185 V\n0.245883 0.245883 0.246132 O\n0.245883 0.245883 0.753868 O\n0.754117 0.754117 0.753868 O\n0.754117 0.754117 0.246132 O\n0.754117 0.245883 0.753868 O\n0.754117 0.245883 0.246132 O\n0.245883 0.754117 0.753868 O\n0.245883 0.754117 0.246132 O\n-0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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{
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{
"id": "mp-1133351",
"created_at": "2022-09-04T14:48:24.134693Z",
"structure_string": "Na6 Zr4 Si4 P2 O24\n1.0\n9.147031 0.000000 0.000000\n-4.566226 -7.965412 0.000000\n-4.519024 2.543488 -7.727622\nNa Zr Si P O\n6 4 4 2 24\ndirect\n0.494148 0.896586 0.743214 Na\n0.842606 0.597887 0.686706 Na\n0.152140 0.214396 0.893890 Na\n0.046140 0.482453 0.477104 Na\n0.860261 0.817126 0.068100 Na\n0.472055 0.099889 0.224728 Na\n0.697851 0.853213 0.558682 Zr\n0.294505 0.651591 0.941496 Zr\n0.704590 0.357504 0.053221 Zr\n0.297547 0.151735 0.441557 Zr\n0.218867 0.973003 0.757445 Si\n0.491638 0.540586 0.741774 Si\n0.782152 0.252791 0.737668 Si\n0.213816 0.750188 0.264083 Si\n0.508988 0.460091 0.254791 P\n0.779652 0.033234 0.237285 P\n0.609221 0.886745 0.057644 O\n0.256657 0.735589 0.113689 O\n0.002027 0.939064 0.699606 O\n0.401062 0.505692 0.090347 O\n0.202894 0.788591 0.780608 O\n0.271605 0.017207 0.611390 O\n0.669120 0.721225 0.739414 O\n0.342428 0.580329 0.755769 O\n0.999216 0.431856 0.790647 O\n0.403231 0.781310 0.450777 O\n0.200955 0.923331 0.266796 O\n0.623158 0.611532 0.419403 O\n0.360251 0.373008 0.573128 O\n0.794883 0.082724 0.719420 O\n0.603041 0.244045 0.558389 O\n0.002732 0.572485 0.222120 O\n0.663065 0.433223 0.253089 O\n0.342540 0.281934 0.247354 O\n0.728386 0.973122 0.371615 O\n0.790408 0.207034 0.231036 O\n0.624790 0.508209 0.919925 O\n0.979022 0.058406 0.283920 O\n0.740635 0.257752 0.889627 O\n0.396519 0.137313 0.940641 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.1295012772108404,
"density_atomic": 0.07104372526882974,
"volume": 563.0335381293681,
"volume_molar": 8.476668048039704,
"formula_full": "Na6 Zr4 Si4 P2 O24",
"formula_reduced": "Na3Zr2Si2PO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -319.06070854,
"energy_per_atom": -7.9765177135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.57270854,
"band_gap": 4.498,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.098000Z",
"spacegroup": 1
}
]
}