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{
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{
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{
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"structure_string": "Tm4 Cu2 O8\n1.0\n5.834292 0.000000 0.000000\n0.000000 4.671420 0.000000\n0.000000 1.359478 5.885800\nTm Cu O\n4 2 8\ndirect\n0.962582 0.338443 0.304866 Tm\n0.462582 0.661557 0.195134 Tm\n0.537418 0.338443 0.804866 Tm\n0.037418 0.661557 0.695134 Tm\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.892443 0.163307 0.694451 O\n0.696129 0.640956 0.499190 O\n0.607557 0.163307 0.194451 O\n0.803871 0.640956 0.999190 O\n0.196129 0.359044 0.000810 O\n0.392443 0.836693 0.805549 O\n0.303871 0.359044 0.500810 O\n0.107557 0.836693 0.305549 O\n",
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{
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"structure_string": "V1 Ru4\n1.0\n0.000000 2.269374 11.001965\n1.415675 0.000000 11.001965\n1.415675 2.269374 0.000000\nV Ru\n1 4\ndirect\n0.000000 0.000000 0.000000 V\n0.406688 0.406688 0.593312 Ru\n0.800307 0.800307 0.199693 Ru\n0.199693 0.199693 0.800307 Ru\n0.593312 0.593312 0.406688 Ru\n",
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{
"id": "mp-756669",
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"structure_string": "Li4 Ti3 Cr1 O8\n1.0\n5.245733 -2.933974 0.000000\n5.245733 2.933974 0.000000\n3.604742 0.000000 4.809549\nLi Ti Cr O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cr\n0.254086 0.254086 0.254086 O\n0.756377 0.756377 0.253433 O\n0.253433 0.756377 0.756377 O\n0.745914 0.745914 0.745914 O\n0.756377 0.253433 0.756377 O\n0.243623 0.243623 0.746567 O\n0.746567 0.243623 0.243623 O\n0.243623 0.746567 0.243623 O\n",
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"structure_string": "Li4 Er4 F8\n1.0\n-3.214458 3.214458 6.389094\n3.214458 -3.214458 6.389094\n3.214458 3.214458 -6.389094\nLi Er F\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.625000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.375000 0.625000 0.250000 Er\n0.375000 0.125000 0.750000 Er\n0.192419 0.456587 0.264168 F\n0.192419 0.928251 0.735832 F\n0.206587 0.442419 0.764168 F\n0.557581 0.793413 0.235832 F\n0.678251 0.442419 0.235832 F\n0.557581 0.321749 0.764168 F\n0.543413 0.807581 0.735832 F\n0.071749 0.807581 0.264168 F\n",
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{
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{
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"structure_string": "Mg8 Si14\n1.0\n3.754041 0.000000 0.000000\n0.000000 6.733362 0.000000\n0.000000 3.295988 15.381404\nMg Si\n8 14\ndirect\n0.000000 0.133292 0.070259 Mg\n0.000000 0.233243 0.487634 Mg\n0.500000 0.019660 0.634574 Mg\n0.500000 0.496617 0.333804 Mg\n0.000000 0.577770 0.152943 Mg\n0.500000 0.798787 0.820162 Mg\n0.500000 0.499938 0.581423 Mg\n0.500000 0.949115 0.417104 Mg\n0.500000 0.471980 0.020835 Si\n0.500000 0.835531 0.033180 Si\n0.000000 0.960963 0.916171 Si\n0.000000 0.510072 0.912748 Si\n0.000000 0.633701 0.440210 Si\n0.000000 0.816447 0.556306 Si\n0.500000 0.384451 0.765783 Si\n0.500000 0.879468 0.188194 Si\n0.000000 0.207745 0.302006 Si\n0.500000 0.212475 0.918484 Si\n0.000000 0.145963 0.747476 Si\n0.500000 0.257258 0.193412 Si\n0.000000 0.839342 0.290221 Si\n0.000000 0.639849 0.713482 Si\n",
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"structure_string": "Li6 Mn6 Fe2 O16\n1.0\n2.867243 -4.966211 0.000000\n2.867243 4.966211 0.000000\n0.000000 0.000000 9.520852\nLi Mn Fe O\n6 6 2 16\ndirect\n0.167850 0.832150 0.446044 Li\n0.664300 0.832150 0.446044 Li\n0.167850 0.335700 0.446044 Li\n0.832150 0.664300 0.946044 Li\n0.335700 0.167850 0.946044 Li\n0.832150 0.167850 0.946044 Li\n0.166024 0.833976 0.715252 Mn\n0.667952 0.833976 0.715252 Mn\n0.166024 0.332048 0.715252 Mn\n0.833976 0.667952 0.215252 Mn\n0.332048 0.166024 0.215252 Mn\n0.833976 0.166024 0.215252 Mn\n0.333333 0.666667 0.996421 Fe\n0.666667 0.333333 0.496421 Fe\n0.000000 0.000000 0.823172 O\n0.000000 0.000000 0.323172 O\n0.156405 0.843595 0.098115 O\n0.486400 0.972799 0.835452 O\n0.687190 0.843595 0.098115 O\n0.333333 0.666667 0.602562 O\n0.027201 0.513600 0.835452 O\n0.486400 0.513600 0.835452 O\n0.843595 0.687190 0.598115 O\n0.156405 0.312810 0.098115 O\n0.513600 0.486400 0.335452 O\n0.972799 0.486400 0.335452 O\n0.666667 0.333333 0.102562 O\n0.312810 0.156405 0.598115 O\n0.513600 0.027201 0.335452 O\n0.843595 0.156405 0.598115 O\n",
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{
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"id": "mp-1244979",
"created_at": "2022-09-04T14:39:07.724361Z",
"structure_string": "Zn50 S50\n1.0\n12.934545 -0.668571 0.360232\n-0.634592 13.567367 0.190640\n0.352831 0.206638 13.523871\nZn S\n50 50\ndirect\n0.042096 0.156667 0.685894 Zn\n0.340588 0.571414 0.547719 Zn\n0.733340 0.082604 0.945421 Zn\n0.709237 0.452170 0.446832 Zn\n0.077658 0.831071 0.650901 Zn\n0.435015 0.030874 0.462479 Zn\n0.935991 0.553116 0.290010 Zn\n0.360046 0.960446 0.198502 Zn\n0.573310 0.524196 0.986524 Zn\n0.649474 0.888138 0.137141 Zn\n0.914220 0.314008 0.547543 Zn\n0.480583 0.956806 0.935282 Zn\n0.101862 0.923472 0.230215 Zn\n0.931041 0.295339 0.739933 Zn\n0.527500 0.885887 0.524531 Zn\n0.433623 0.720121 0.053368 Zn\n0.001264 0.806682 0.817499 Zn\n0.045062 0.062946 0.478030 Zn\n0.296321 0.177419 0.082877 Zn\n0.400061 0.571495 0.219512 Zn\n0.112389 0.264811 0.819953 Zn\n0.174545 0.032029 0.946054 Zn\n0.594981 0.216516 0.551615 Zn\n0.463858 0.821820 0.699534 Zn\n0.549303 0.569803 0.640435 Zn\n0.949184 0.567085 0.891690 Zn\n0.475478 0.111927 0.757695 Zn\n0.634948 0.515966 0.214258 Zn\n0.743896 0.184406 0.408202 Zn\n0.434533 0.268011 0.976700 Zn\n0.000203 0.800334 0.438497 Zn\n0.634323 0.932313 0.674628 Zn\n0.983344 0.139466 0.107264 Zn\n0.482601 0.204230 0.157144 Zn\n0.655977 0.292188 0.867015 Zn\n0.306336 0.700294 0.874209 Zn\n0.811169 0.931484 0.303426 Zn\n0.228229 0.332559 0.554206 Zn\n0.254693 0.562889 0.765569 Zn\n0.845936 0.344258 0.245632 Zn\n0.749062 0.621535 0.825817 Zn\n0.583861 0.980193 0.347770 Zn\n0.475435 0.426500 0.423436 Zn\n0.130895 0.710546 0.508404 Zn\n0.225921 0.501848 0.287217 Zn\n0.048401 0.433812 0.115134 Zn\n0.943229 0.974248 0.049456 Zn\n0.830991 0.401809 0.023597 Zn\n0.041862 0.441061 0.626875 Zn\n0.811996 0.994500 0.630386 Zn\n0.477391 0.889947 0.088479 S\n0.488705 0.272372 0.815760 S\n0.251498 0.948694 0.441032 S\n0.637827 0.200244 0.043934 S\n0.327008 0.313529 0.410807 S\n0.220542 0.017654 0.119166 S\n0.005197 0.814793 0.132858 S\n0.714382 0.454823 0.911942 S\n0.796907 0.209301 0.828985 S\n0.957139 0.563602 0.708366 S\n0.027244 0.955502 0.894415 S\n0.504937 0.740652 0.850858 S\n0.168913 0.204097 0.964129 S\n0.575798 0.643001 0.106446 S\n0.879285 0.702904 0.346721 S\n0.786202 0.245103 0.100734 S\n0.604115 0.021279 0.823175 S\n0.003422 0.427468 0.950753 S\n0.432785 0.440666 0.595945 S\n0.428875 0.422112 0.052100 S\n0.598337 0.555172 0.374900 S\n0.820474 0.603315 0.652692 S\n0.254558 0.857481 0.566077 S\n0.866065 0.783785 0.213405 S\n0.453711 0.080344 0.284258 S\n-0.005127 0.995856 0.634209 S\n0.175712 0.551307 0.493841 S\n0.772559 0.183827 0.572658 S\n0.808230 0.497471 0.171233 S\n0.872437 0.705862 0.913678 S\n0.567176 0.609539 0.819128 S\n0.188756 0.400117 0.711955 S\n0.332424 -0.004200 0.853329 S\n0.001999 0.283812 0.197307 S\n0.072272 0.226518 0.515706 S\n0.224527 0.330660 0.300717 S\n0.467812 0.701760 0.571340 S\n0.646176 0.834166 0.298504 S\n0.704296 0.487119 0.625080 S\n0.301993 0.858107 0.783987 S\n0.497118 0.380665 0.183300 S\n0.245814 0.858244 0.317132 S\n0.093317 0.567130 0.205936 S\n0.268746 0.671370 0.035572 S\n0.738888 0.079058 0.288594 S\n-0.015107 0.957238 0.361458 S\n0.614723 0.299777 0.401418 S\n0.877400 0.415089 0.405817 S\n0.436101 0.139786 0.593940 S\n0.767072 0.933885 0.012453 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4216714506873545,
"density_atomic": 0.04227955581515802,
"volume": 2365.20933278462,
"volume_molar": 14.243623528894666,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -327.92931588,
"energy_per_atom": -3.2792931588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.77931588,
"band_gap": 0.8919999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.833000Z",
"spacegroup": 1
}
]
}