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{
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"structure_string": "Y1 H16 C4 N9 O16\n1.0\n3.163144 10.546568 -0.524852\n-3.163144 10.546568 0.524852\n0.414501 0.000000 6.230291\nY H C N O\n1 16 4 9 16\ndirect\n-0.017758 0.017758 0.979792 Y\n0.700718 0.937441 0.015793 H\n0.062559 0.299282 0.015793 H\n0.896147 0.031604 0.509226 H\n0.968396 0.103853 0.509226 H\n0.547285 0.330079 0.750888 H\n0.576408 0.648326 0.280645 H\n0.351674 0.423592 0.280645 H\n0.669921 0.452715 0.750888 H\n0.297426 0.339177 0.179247 H\n0.169614 0.614601 0.969189 H\n0.385399 0.830386 0.969189 H\n0.033323 0.745049 0.735112 H\n0.254951 -0.033322 0.735112 H\n0.713069 0.474594 -0.016927 H\n0.525406 0.286931 -0.016927 H\n0.660824 0.702574 0.179247 H\n0.122414 0.137699 0.309740 C\n0.862301 0.877586 0.309740 C\n0.291778 0.141948 0.465673 C\n0.858052 0.708222 0.465673 C\n0.408346 0.117136 0.627760 N\n0.415847 0.584153 0.388577 N\n0.882865 0.591655 0.627760 N\n0.922350 0.769544 0.500555 N\n0.768007 0.870394 0.171237 N\n0.763364 0.763987 0.270796 N\n0.236013 0.236637 0.270796 N\n0.129606 0.231994 0.171237 N\n0.230457 0.077650 0.500555 N\n0.085966 0.743698 0.869863 O\n0.256302 0.914034 0.869863 O\n0.920075 0.079925 0.608962 O\n0.336707 0.663293 0.193597 O\n0.768907 0.368557 0.884873 O\n0.631443 0.231093 0.884873 O\n0.509517 0.595080 0.484070 O\n0.989391 0.526261 0.803120 O\n0.473739 0.010610 0.803120 O\n0.797774 0.562585 0.584750 O\n0.437416 0.202227 0.584750 O\n0.883452 0.972636 0.266540 O\n0.027364 0.116548 0.266540 O\n0.331334 0.396868 0.143485 O\n0.404920 0.490483 0.484070 O\n0.603132 0.668666 0.143485 O\n",
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"structure_string": "Li4 Ti3 V3 Te2 O16\n1.0\n5.898339 -0.001237 0.002342\n-2.948152 5.164796 0.016094\n-0.004259 0.020967 10.218654\nLi Ti V Te O\n4 3 3 2 16\ndirect\n0.334506 0.669027 0.098114 Li\n0.999443 0.998885 0.011720 Li\n-0.000401 -0.000767 0.507093 Li\n0.663396 0.326827 0.602181 Li\n0.162821 0.816685 0.779360 Ti\n0.653851 0.816691 0.779361 Ti\n0.824896 0.649817 0.273698 Ti\n0.352902 0.173150 0.283272 V\n0.820218 0.173150 0.283275 V\n0.174564 0.349141 0.787949 V\n0.330104 0.660239 0.492207 Te\n0.660263 0.320529 -0.000629 Te\n0.846971 0.693959 0.896959 O\n0.316970 0.154830 0.901457 O\n0.672078 0.344184 0.396058 O\n0.981852 0.497806 0.170346 O\n0.515931 0.497794 0.170335 O\n0.158476 0.316980 0.396387 O\n0.498142 0.512550 0.675251 O\n0.486210 0.972435 0.675136 O\n0.675663 0.839006 0.397770 O\n0.000452 0.000941 0.193813 O\n0.000706 0.001423 0.689833 O\n0.339304 0.678625 0.895261 O\n0.514846 0.029724 0.161453 O\n0.163308 0.839013 0.397774 O\n0.014381 0.512544 0.675254 O\n0.837854 0.154826 0.901458 O\n",
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{
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"structure_string": "V8 O8 F8\n1.0\n-4.631609 0.006001 0.000000\n-0.005955 4.666750 -6.125159\n0.005955 -4.666750 -6.125159\nV O F\n8 8 8\ndirect\n0.433194 0.134529 0.615471 V\n0.523880 0.887262 0.361301 V\n0.553639 0.607883 0.142117 V\n0.523879 0.388699 0.862738 V\n0.988923 0.503579 0.514782 V\n0.987741 0.755829 0.766519 V\n0.988923 0.235218 0.246421 V\n0.987741 0.983481 0.994172 V\n0.193823 0.977108 0.772892 O\n0.299812 0.099457 0.395896 O\n0.299812 0.354104 0.650543 O\n0.704209 0.396783 0.099033 O\n0.704209 0.650967 0.353218 O\n0.806690 0.024573 0.210113 O\n0.806690 0.539887 0.725427 O\n0.791996 0.768579 0.981421 O\n0.792437 0.273882 0.476118 F\n0.701812 0.913016 0.596351 F\n0.701811 0.153649 0.836984 F\n0.296617 0.596952 0.913292 F\n0.296618 0.836709 0.153048 F\n0.207787 0.215930 0.018879 F\n0.207787 0.731121 0.534070 F\n0.199973 0.470802 0.279198 F\n",
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{
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"structure_string": "Li4 Cr3 Sn3 Sb2 O16\n1.0\n6.147617 -0.021813 0.033715\n-3.092700 5.356767 -0.000010\n0.052603 0.030356 10.106848\nLi Cr Sn Sb O\n4 3 3 2 16\ndirect\n0.345584 0.672807 0.891477 Li\n0.977576 0.988798 0.991164 Li\n0.980697 0.990357 0.499888 Li\n0.669474 0.334747 0.397357 Li\n0.661427 0.830725 0.215451 Cr\n0.832331 0.661927 0.717082 Cr\n0.832330 0.170427 0.717081 Cr\n0.167884 0.336105 0.215753 Sn\n0.335745 0.167884 0.716401 Sn\n0.167887 0.831807 0.215754 Sn\n0.345146 0.672584 0.506042 Sb\n0.679874 0.339950 0.988910 Sb\n0.305526 0.152771 0.093724 O\n0.840804 0.699023 0.103228 O\n0.678238 0.339128 0.611259 O\n0.526649 0.032377 0.833351 O\n0.526651 0.494299 0.833352 O\n0.693463 0.846740 0.613711 O\n0.497365 0.522269 0.325840 O\n0.017976 0.509003 0.331686 O\n0.143951 0.303076 0.602296 O\n0.987662 0.993845 0.813044 O\n0.987045 0.993538 0.318450 O\n0.344356 0.672185 0.103779 O\n0.972258 0.486142 0.820392 O\n0.143949 0.840895 0.602296 O\n0.497363 0.975119 0.325843 O\n0.840798 0.141799 0.103229 O\n",
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"structure_string": "Li4 Co2 O1 F7\n1.0\n-4.168579 4.168579 0.017934\n4.114457 -0.036457 4.217276\n4.077999 4.077999 -0.000000\nLi Co O F\n4 2 1 7\ndirect\n0.006883 -0.000495 0.000248 Li\n0.255142 0.523198 0.238401 Li\n0.625929 0.744739 0.627631 Li\n0.113262 0.742441 0.628780 Li\n0.637546 0.250092 0.153879 Co\n0.637546 0.250092 0.596028 Co\n0.862559 0.242110 0.378945 O\n0.355559 0.232527 0.383737 F\n0.854491 0.721661 0.397937 F\n0.872868 0.263009 0.868495 F\n0.412545 0.256247 0.871877 F\n0.854491 0.721661 0.880403 F\n0.380588 0.776359 0.378202 F\n0.380588 0.776359 0.845440 F\n",
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"structure_string": "Li1 V3 O8\n1.0\n6.435933 -0.323700 -0.248777\n1.073536 3.249914 -0.000000\n-2.094908 0.692006 6.921211\nLi V O\n1 3 8\ndirect\n0.374088 0.312956 0.277703 Li\n0.201300 0.399350 0.755983 V\n0.607995 0.696002 0.671986 V\n0.811688 0.594155 0.225723 V\n0.092344 0.453828 0.338358 O\n0.266944 0.366528 0.991960 O\n0.248755 0.875623 0.691386 O\n0.534440 0.232781 0.724585 O\n0.482460 0.758770 0.430115 O\n0.717043 0.141478 0.270778 O\n0.894623 0.552688 0.667882 O\n0.762363 0.618819 0.983863 O\n",
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"created_at": "2022-09-04T14:36:19.137442Z",
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"structure_string": "Mn6 O5 F7\n1.0\n-4.620882 4.620882 3.089839\n0.045781 4.691112 -3.125970\n-4.691112 -0.045781 -3.125970\nMn O F\n6 5 7\ndirect\n0.830422 0.694913 0.694913 Mn\n0.669933 0.339004 0.339004 Mn\n0.313618 0.648322 0.648322 Mn\n0.164984 0.329907 0.329907 Mn\n0.514366 0.979900 0.979900 Mn\n-0.001207 0.008586 0.008586 Mn\n0.671085 0.644675 0.029944 O\n0.371492 0.425936 0.425936 O\n0.032064 0.776539 0.776539 O\n0.964274 0.233921 0.233921 O\n0.671085 0.029944 0.644675 O\n0.344937 0.333825 0.957847 F\n0.300816 0.880971 0.880971 F\n0.629781 0.580732 0.580732 F\n0.697027 0.105610 0.105610 F\n0.344937 0.957847 0.333825 F\n0.990193 0.326028 0.703333 F\n0.990193 0.703333 0.326028 F\n",
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"created_at": "2022-09-04T14:36:21.022884Z",
"updated_at": "2022-09-04T14:36:21.022918Z",
"structure_string": "K17 Fe5 O16\n1.0\n6.659178 -0.018022 0.595612\n3.181054 5.734153 1.211381\n-0.008837 -0.005048 18.400229\nK Fe O\n17 5 16\ndirect\n0.880614 0.083563 0.832982 K\n0.474848 0.684565 0.723328 K\n0.001464 0.499378 0.905846 K\n0.001459 0.405235 0.094154 K\n0.022858 0.310045 0.280232 K\n0.474839 0.407912 0.276671 K\n0.880600 0.916565 0.167019 K\n0.004431 0.208281 0.468445 K\n0.458261 0.782738 0.547414 K\n0.456344 0.588667 0.907657 K\n0.608138 0.164891 0.664112 K\n0.582364 0.994170 0.000003 K\n0.456341 0.496339 0.092341 K\n0.022879 0.590257 0.719770 K\n0.608120 0.829024 0.335889 K\n0.458254 0.330153 0.452586 K\n0.004432 0.676723 0.531559 K\n0.391523 0.908056 0.179843 Fe\n0.391539 0.087876 0.820157 Fe\n0.082927 0.178863 0.640673 Fe\n0.073663 0.997462 -0.000002 Fe\n0.082924 0.819531 0.359326 Fe\n0.787970 0.266560 -0.000001 O\n0.247520 0.040541 0.914234 O\n0.801034 0.083712 0.372827 O\n0.299555 0.788518 0.425562 O\n0.063563 0.541413 0.376774 O\n0.801035 0.456541 0.627170 O\n0.299563 0.214082 0.574439 O\n0.192614 0.123378 0.743435 O\n0.677662 0.824197 0.812321 O\n0.063570 0.918185 0.623227 O\n0.410321 0.361956 0.812183 O\n0.677646 0.636540 0.187677 O\n0.192601 0.866835 0.256566 O\n0.410302 0.174167 0.187815 O\n0.056676 0.725541 -0.000003 O\n0.247495 0.954778 0.085769 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 2.831304759007223,
"density_atomic": 0.053998407379821624,
"volume": 703.7244586254227,
"volume_molar": 11.152441437097611,
"formula_full": "K17 Fe5 O16",
"formula_reduced": "K17Fe5O16",
"formula_anonymous": "A5B16C17",
"energy_above_hull": 1.3231415657894734,
"spacegroup": 8
}
]
}