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{
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{
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"structure_string": "K4 W11 O35\n1.0\n7.357374 0.000000 0.000000\n3.584971 6.518699 0.000000\n1.544077 0.401423 17.388819\nK W O\n4 11 35\ndirect\n0.053000 0.881504 0.013582 K\n0.980532 0.020433 0.243451 K\n0.977301 0.929643 0.748947 K\n0.881679 0.179339 0.493849 K\n0.539164 0.475689 0.863035 W\n0.498910 0.464205 0.152683 W\n0.496186 0.488220 0.636221 W\n0.035643 0.511126 0.343171 W\n0.031295 0.464373 0.908713 W\n0.011866 0.448941 0.130975 W\n0.004062 0.493873 0.633704 W\n0.524300 0.961838 0.140700 W\n0.491133 0.967170 0.667533 W\n0.518884 0.964208 0.383136 W\n0.410750 0.047548 0.837504 W\n0.553287 0.453874 0.762184 O\n0.657232 0.106253 0.374049 O\n0.579433 0.159334 0.856800 O\n0.565710 0.186416 0.182467 O\n0.489265 0.495043 0.535620 O\n0.211870 0.539609 0.133758 O\n0.199648 0.566761 0.670499 O\n0.167099 0.653663 0.319493 O\n0.288874 0.518097 0.918945 O\n0.196349 0.279151 0.397150 O\n0.180397 0.345808 0.816485 O\n0.216073 0.170520 0.137071 O\n0.215601 0.209413 0.645991 O\n0.009840 0.560012 0.535371 O\n0.013298 0.466944 0.019421 O\n0.763580 0.681659 0.384672 O\n0.871662 0.721018 0.879051 O\n0.815513 0.734559 0.142771 O\n0.785734 0.733563 0.685870 O\n0.323330 0.000015 0.305541 O\n0.174775 0.123164 0.931760 O\n0.525877 0.873672 0.261420 O\n0.134862 0.041862 0.862775 O\n0.801867 0.370205 0.143880 O\n0.806404 0.394569 0.635019 O\n0.000236 0.428086 0.252288 O\n0.796376 0.394481 0.905507 O\n0.537328 0.926275 0.026644 O\n0.600776 0.077295 0.043470 O\n0.651692 0.076072 0.596637 O\n0.615505 0.174259 0.672651 O\n0.440412 0.941311 0.479532 O\n0.493591 0.742781 0.858854 O\n0.430828 0.743485 0.141074 O\n0.389371 0.784261 0.662576 O\n",
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{
"id": "mp-757394",
"created_at": "2022-09-04T14:39:32.678661Z",
"structure_string": "La2 Ti12 O24\n1.0\n4.493824 6.944297 0.000000\n-4.493824 6.944297 0.000000\n0.000000 6.666232 7.168194\nLa Ti O\n2 12 24\ndirect\n0.231351 0.768649 0.000000 La\n0.768649 0.231351 0.000000 La\n0.980238 0.309622 0.528756 Ti\n0.829177 0.829177 0.821361 Ti\n0.170823 0.170823 0.178639 Ti\n0.502329 0.832089 0.185015 Ti\n0.019762 0.690378 0.471244 Ti\n0.354738 0.354738 0.465788 Ti\n0.309622 0.980238 0.528756 Ti\n0.645262 0.645262 0.534212 Ti\n0.497671 0.167911 0.814985 Ti\n0.167911 0.497671 0.814985 Ti\n0.832089 0.502329 0.185015 Ti\n0.690378 0.019762 0.471244 Ti\n0.153062 0.153062 0.662875 O\n0.861880 0.521855 0.948619 O\n0.149751 0.149751 0.392681 O\n0.850249 0.850249 0.607319 O\n0.182307 0.514949 0.605573 O\n0.138120 0.478145 0.051381 O\n0.478145 0.138120 0.051381 O\n0.879522 0.213091 0.269894 O\n0.213091 0.879522 0.269894 O\n0.545222 0.545222 0.278647 O\n0.478911 0.820976 0.670283 O\n0.820976 0.478911 0.670283 O\n0.846938 0.846938 0.337125 O\n0.179024 0.521089 0.329717 O\n0.786909 0.120478 0.730106 O\n0.120478 0.786909 0.730106 O\n0.454778 0.454778 0.721353 O\n0.521855 0.861880 0.948619 O\n0.194853 0.194853 0.946527 O\n0.485051 0.817693 0.394427 O\n0.817693 0.485051 0.394427 O\n0.514949 0.182307 0.605573 O\n0.805147 0.805147 0.053473 O\n0.521089 0.179024 0.329717 O\n",
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"formula_full": "La2 Ti12 O24",
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{
"id": "mp-1182600",
"created_at": "2022-09-04T14:42:07.095985Z",
"structure_string": "Na8 S4 O56\n1.0\n6.694117 0.000000 0.000000\n0.000000 11.166522 0.000000\n0.000000 2.084229 15.100607\nNa S O\n8 4 56\ndirect\n0.020850 0.747490 0.733328 Na\n0.520850 0.252510 0.766672 Na\n0.979150 0.252510 0.266672 Na\n0.479150 0.747490 0.233328 Na\n0.329279 0.734630 0.940672 Na\n0.829279 0.265370 0.559328 Na\n0.670721 0.265370 0.059328 Na\n0.170721 0.734630 0.440672 Na\n0.568504 0.722230 0.765142 S\n0.068504 0.277770 0.734858 S\n0.431496 0.277770 0.234858 S\n0.931496 0.722230 0.265142 S\n0.915419 0.927230 0.556319 O\n0.415419 0.072770 0.943681 O\n0.084581 0.072770 0.443681 O\n0.584581 0.927230 0.056319 O\n0.057453 0.640234 0.601052 O\n0.557453 0.359766 0.898948 O\n0.942547 0.359766 0.398948 O\n0.442547 0.640234 0.101052 O\n0.327808 0.992195 0.641997 O\n0.827808 0.007805 0.858003 O\n0.672192 0.007805 0.358003 O\n0.172192 0.992195 0.141997 O\n0.941135 0.582123 0.943106 O\n0.441135 0.417877 0.556894 O\n0.058865 0.417877 0.056894 O\n0.558865 0.582123 0.443106 O\n0.068438 0.869632 0.868910 O\n0.568438 0.130368 0.631090 O\n0.931562 0.130368 0.131090 O\n0.431562 0.869632 0.368910 O\n0.410483 0.528002 0.927165 O\n0.910483 0.471998 0.572835 O\n0.589517 0.471998 0.072835 O\n0.089517 0.528002 0.427165 O\n0.529608 0.896721 0.985283 O\n0.029608 0.103279 0.514717 O\n0.470392 0.103279 0.014717 O\n0.970392 0.896721 0.485283 O\n0.998827 0.605792 0.015586 O\n0.498827 0.394208 0.484414 O\n0.001173 0.394208 0.984414 O\n0.501173 0.605792 0.515586 O\n0.618516 0.594942 0.755509 O\n0.118516 0.405058 0.744491 O\n0.381484 0.405058 0.244491 O\n0.881484 0.594942 0.255509 O\n0.691147 0.802994 0.700758 O\n0.191147 0.197006 0.799242 O\n0.308853 0.197006 0.299242 O\n0.808853 0.802994 0.200758 O\n0.351971 0.747529 0.753034 O\n0.851971 0.252471 0.746966 O\n0.648029 0.252471 0.246966 O\n0.148029 0.747529 0.253034 O\n0.626221 0.742414 0.857506 O\n0.126221 0.257586 0.642494 O\n0.373779 0.257586 0.142494 O\n0.873779 0.742414 0.357506 O\n0.890082 0.575911 0.600332 O\n0.390082 0.424089 0.899668 O\n0.109918 0.424089 0.399668 O\n0.609918 0.575911 0.100332 O\n0.979566 0.961524 0.900231 O\n0.479566 0.038476 0.599769 O\n0.020434 0.038476 0.099769 O\n0.520434 0.961524 0.400231 O\n",
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{
"id": "mp-676365",
"created_at": "2022-09-04T14:45:19.104388Z",
"structure_string": "Li16 Ti8 O24\n1.0\n4.157138 4.209534 0.000000\n-4.157138 4.209534 0.000000\n0.000000 4.169018 12.554719\nLi Ti O\n16 8 24\ndirect\n0.331182 0.835363 0.831272 Li\n0.000000 0.000000 0.000000 Li\n0.668818 0.164637 0.168728 Li\n0.835324 0.836455 0.832687 Li\n0.330537 0.334739 0.330483 Li\n0.500000 0.000000 0.000000 Li\n0.164676 0.163545 0.167313 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.669463 0.665261 0.669517 Li\n0.835363 0.331182 0.331272 Li\n0.836455 0.835324 0.332687 Li\n0.334739 0.330537 0.830483 Li\n0.164637 0.668818 0.668728 Li\n0.163545 0.164676 0.667313 Li\n0.665261 0.669463 0.169517 Li\n0.328732 0.856452 0.325302 Ti\n0.671268 0.143548 0.674698 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.856452 0.328732 0.825302 Ti\n0.500000 0.500000 0.000000 Ti\n0.143548 0.671268 0.174698 Ti\n0.752044 0.722337 0.000579 O\n0.402879 0.899782 0.175127 O\n0.098956 0.064058 0.335794 O\n0.245584 0.732966 0.002643 O\n0.722337 0.752044 0.500579 O\n0.935942 0.901043 0.164206 O\n0.732966 0.245584 0.502643 O\n0.431656 0.934456 0.658451 O\n0.433395 0.414896 0.653458 O\n0.568344 0.065544 0.341549 O\n0.064058 0.098956 0.835794 O\n0.065544 0.568344 0.841549 O\n0.267034 0.754416 0.497357 O\n0.277663 0.247956 0.499421 O\n0.901044 0.935942 0.664206 O\n0.754416 0.267034 0.997357 O\n0.899782 0.402879 0.675127 O\n0.414896 0.433395 0.153458 O\n0.597121 0.100218 0.824873 O\n0.585104 0.566605 0.846542 O\n0.247956 0.277663 0.999421 O\n0.100218 0.597121 0.324873 O\n0.934456 0.431656 0.158451 O\n0.566605 0.585104 0.346542 O\n",
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"formula_full": "Li16 Ti8 O24",
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{
"id": "mp-1201735",
"created_at": "2022-09-04T14:41:26.787865Z",
"structure_string": "La21 Mn8 Sn7 C12\n1.0\n0.000000 8.262739 8.262739\n8.262739 0.000000 8.262739\n8.262739 8.262739 0.000000\nLa Mn Sn C\n21 8 7 12\ndirect\n0.000000 0.000000 0.339724 La\n0.660276 0.000000 0.339724 La\n0.000000 0.660276 0.339724 La\n0.660276 0.339724 0.000000 La\n0.000000 0.339724 0.000000 La\n0.000000 0.339724 0.660276 La\n0.339724 0.660276 0.000000 La\n0.339724 0.000000 0.660276 La\n0.339724 0.000000 0.000000 La\n0.000000 0.000000 0.660276 La\n0.000000 0.660276 0.000000 La\n0.660276 0.000000 0.000000 La\n0.634261 0.634261 0.097218 La\n0.634261 0.097218 0.634261 La\n0.097218 0.634261 0.634261 La\n0.634261 0.634261 0.634261 La\n0.365739 0.365739 0.902782 La\n0.365739 0.902782 0.365739 La\n0.902782 0.365739 0.365739 La\n0.365739 0.365739 0.365739 La\n0.500000 0.500000 0.500000 La\n0.802351 0.802351 0.592948 Mn\n0.802351 0.592948 0.802351 Mn\n0.592948 0.802351 0.802351 Mn\n0.802351 0.802351 0.802351 Mn\n0.197649 0.197649 0.407052 Mn\n0.197649 0.407052 0.197649 Mn\n0.407052 0.197649 0.197649 Mn\n0.197649 0.197649 0.197649 Mn\n0.710281 0.710281 0.289719 Sn\n0.289719 0.710281 0.289719 Sn\n0.710281 0.289719 0.289719 Sn\n0.289719 0.289719 0.710281 Sn\n0.710281 0.289719 0.710281 Sn\n0.289719 0.710281 0.710281 Sn\n0.000000 0.000000 0.000000 Sn\n0.891861 0.891861 0.608139 C\n0.608139 0.891861 0.608139 C\n0.891861 0.608139 0.608139 C\n0.608139 0.608139 0.891861 C\n0.891861 0.608139 0.891861 C\n0.608139 0.891861 0.891861 C\n0.108139 0.108139 0.391861 C\n0.391861 0.108139 0.391861 C\n0.108139 0.391861 0.391861 C\n0.391861 0.391861 0.108139 C\n0.108139 0.391861 0.108139 C\n0.391861 0.108139 0.108139 C\n",
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.86343281,
"band_gap": 4.0107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.958000Z",
"spacegroup": 73
}
]
}