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{
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{
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"updated_at": "2022-09-04T14:38:07.149195Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n5.090984 0.003029 0.000000\n-2.555784 4.402964 -0.000000\n0.000000 0.000000 9.987324\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147994 0.647993 0.750000 Li\n0.352006 0.852005 0.250000 Li\n0.647994 0.147994 0.750000 Li\n0.852005 0.352006 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.163623 0.836376 0.500000 Cr\n0.336377 0.663622 0.000000 Cr\n0.663622 0.336377 0.000000 Cr\n0.836377 0.163623 0.500000 Cr\n0.505946 0.165724 0.392588 O\n0.828949 0.828949 0.398959 O\n0.334276 0.994053 0.892588 O\n0.671051 0.671050 0.898959 O\n0.328949 0.328949 0.101041 O\n0.005946 0.665724 0.107412 O\n0.494054 0.834275 0.607412 O\n0.165724 0.505946 0.392588 O\n0.994053 0.334276 0.892588 O\n0.834275 0.494054 0.607412 O\n0.171051 0.171051 0.601041 O\n0.665724 0.005946 0.107412 O\n",
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{
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"created_at": "2022-09-04T14:38:46.994381Z",
"updated_at": "2022-09-04T14:38:46.994408Z",
"structure_string": "Li4 Ti2 Cr6 O16\n1.0\n5.062906 -0.016409 2.910565\n-1.688528 9.578580 2.885704\n-0.019262 0.001965 5.840013\nLi Ti Cr O\n4 2 6 16\ndirect\n0.186847 0.062283 0.124564 Li\n0.686834 0.562282 0.124582 Li\n0.313159 0.437718 0.875435 Li\n0.813162 0.937718 0.875413 Li\n0.750006 0.249999 0.500000 Ti\n0.249996 0.750001 0.499996 Ti\n0.999996 0.499999 0.500005 Cr\n0.500006 0.000001 0.499991 Cr\n0.750004 0.250001 0.000000 Cr\n0.250005 0.250001 0.500000 Cr\n0.249997 0.749999 -0.000002 Cr\n0.749996 0.749999 0.499997 Cr\n0.392102 0.130696 0.714761 O\n0.154528 0.869292 0.738589 O\n0.654523 0.369288 0.738599 O\n0.607903 0.869305 0.285225 O\n0.107905 0.369304 0.285239 O\n0.892092 0.630695 0.714769 O\n0.345467 0.630709 0.261405 O\n0.894681 0.631565 0.263154 O\n0.118798 0.857378 0.261384 O\n0.618806 0.357378 0.261387 O\n0.605315 0.868433 0.736843 O\n0.105319 0.368434 0.736851 O\n0.881205 0.142622 0.738613 O\n0.394688 0.131569 0.263146 O\n0.845483 0.130711 0.261402 O\n0.381194 0.642622 0.738611 O\n",
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{
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"created_at": "2022-09-04T14:38:26.137711Z",
"updated_at": "2022-09-04T14:38:26.137733Z",
"structure_string": "Li4 Ti4 Cr4 O16\n1.0\n4.950625 0.000011 -0.000001\n-0.000031 9.571740 -0.000007\n-0.000002 0.000003 5.926722\nLi Ti Cr O\n4 4 4 16\ndirect\n0.559924 0.966907 0.125000 Li\n0.559925 0.966907 0.625000 Li\n0.940074 0.466907 0.125000 Li\n0.940075 0.466907 0.624999 Li\n0.504890 0.643328 0.124999 Ti\n0.504890 0.643328 0.625000 Ti\n0.995109 0.143328 0.125000 Ti\n0.995109 0.143328 0.624999 Ti\n0.008287 0.862041 0.875000 Cr\n0.491714 0.362041 0.375000 Cr\n0.008287 0.862041 0.374999 Cr\n0.491714 0.362041 0.874999 Cr\n0.205569 0.214401 0.875000 O\n0.205570 0.214401 0.375000 O\n0.720411 0.285074 0.624999 O\n0.720411 0.285075 0.125000 O\n0.779589 0.785074 0.625000 O\n0.779588 0.785074 0.125000 O\n0.788624 0.037273 0.875000 O\n0.309391 0.457974 0.624999 O\n0.711376 0.537272 0.875000 O\n0.711376 0.537273 0.374999 O\n0.190610 0.957974 0.625000 O\n0.190610 0.957974 0.124999 O\n0.294431 0.714402 0.375000 O\n0.309390 0.457974 0.125000 O\n0.788623 0.037273 0.375000 O\n0.294430 0.714401 0.875000 O\n",
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{
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"created_at": "2022-09-04T14:38:12.362157Z",
"updated_at": "2022-09-04T14:38:12.362191Z",
"structure_string": "Li4 Ti2 Cr2 O8\n1.0\n5.843880 -0.139131 0.019997\n0.216826 5.841430 0.020032\n-3.017631 -2.839156 4.140742\nLi Ti Cr O\n4 2 2 8\ndirect\n0.000000 0.499999 0.499999 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 -0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.247187 0.752832 0.015059 O\n0.243423 0.237366 0.490380 O\n0.247168 0.752814 0.484942 O\n0.762634 0.756578 0.009620 O\n0.237367 0.243422 0.990379 O\n0.752832 0.247186 0.515058 O\n0.756578 0.762633 0.509619 O\n0.752814 0.247168 0.984940 O\n",
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{
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"structure_string": "Li2 Ti1 Cr1 O4\n1.0\n2.454947 -0.000420 4.545450\n0.027164 2.925768 9.925695\n0.026891 -0.000417 9.925493\nLi Ti Cr O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000001 0.500000 -0.000000 Li\n0.500000 -0.000001 0.500000 Ti\n0.500002 0.499999 0.500000 Cr\n0.256382 -0.000009 0.238409 O\n0.249204 0.499993 0.244382 O\n0.743618 0.000009 0.761591 O\n0.750795 0.500007 0.755618 O\n",
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{
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"structure_string": "Li4 Ti2 Co4 O10\n1.0\n5.092901 -0.056962 0.039138\n1.875855 4.741536 0.014208\n2.596950 -0.015152 7.325934\nLi Ti Co O\n4 2 4 10\ndirect\n0.101687 0.504188 0.793503 Li\n0.202727 0.001122 0.598673 Li\n0.491726 0.487463 0.001499 Li\n0.798951 0.002317 0.405426 Li\n0.704969 0.493647 0.611543 Ti\n0.010515 -0.003360 -0.002241 Ti\n0.873913 0.512799 0.202866 Co\n0.600405 0.000209 0.791549 Co\n0.313102 0.505358 0.389495 Co\n0.400122 0.983358 0.216671 Co\n0.939443 0.736307 0.595826 O\n0.145570 0.755448 0.185804 O\n0.044641 0.264837 0.407890 O\n0.347564 0.745951 0.800880 O\n0.546619 0.746274 0.417043 O\n0.663732 0.237570 0.185868 O\n0.236917 0.237453 0.005959 O\n0.467545 0.267067 0.597898 O\n0.753948 0.770575 -0.004792 O\n0.855888 0.251435 0.798639 O\n",
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{
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"structure_string": "Li4 Ti2 Co4 O10\n1.0\n5.050100 -0.005592 0.000516\n1.598163 4.756393 -0.000661\n2.523991 -0.001122 7.335378\nLi Ti Co O\n4 2 4 10\ndirect\n0.199538 0.999958 0.600904 Li\n0.002604 0.000072 0.994680 Li\n0.700477 0.499945 0.599099 Li\n0.897336 0.500000 0.205322 Li\n0.098853 0.499949 0.802340 Ti\n0.801160 0.999975 0.397660 Ti\n0.302261 0.499955 0.395462 Co\n0.497565 0.500181 0.004789 Co\n0.597717 0.999882 0.804537 Co\n0.402394 0.000019 0.195211 Co\n0.950030 0.749960 0.599983 O\n0.042444 0.235582 0.398382 O\n0.340807 0.735632 0.801602 O\n0.450012 0.249960 0.600018 O\n0.133846 0.757025 0.207186 O\n0.241097 0.257026 0.992813 O\n0.857524 0.264431 0.801644 O\n0.658946 0.243034 0.207181 O\n0.559187 0.764380 0.398373 O\n0.766189 0.743035 0.992819 O\n",
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"structure_string": "Li2 Ti1 Co1 O4\n1.0\n-5.122958 0.154892 0.000000\n-1.510085 2.414483 2.847821\n-1.510085 2.414483 -2.847821\nLi Ti Co O\n2 1 1 4\ndirect\n0.500000 0.749999 0.249999 Li\n-0.000001 0.499999 0.499999 Li\n0.500000 0.249999 0.749999 Ti\n0.000000 0.000000 0.000000 Co\n0.965745 0.017128 0.517128 O\n0.503056 0.748471 0.748471 O\n0.496943 0.251528 0.251528 O\n0.034255 0.482870 0.982870 O\n",
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"structure_string": "Li4 Ti2 Co4 O10\n1.0\n4.804819 -0.064564 1.672927\n1.771828 4.737695 0.626964\n-0.093454 -0.062438 7.700556\nLi Ti Co O\n4 2 4 10\ndirect\n0.104181 0.496182 0.793931 Li\n0.199441 -0.000537 0.598820 Li\n0.506685 0.512616 0.001400 Li\n0.795709 -0.002376 0.404886 Li\n0.683518 0.506008 0.611066 Ti\n-0.009148 0.003173 0.997980 Ti\n0.923609 0.486850 0.203030 Co\n0.608086 0.000505 0.791737 Co\n0.297037 0.495517 0.389644 Co\n0.383286 0.015970 0.216579 Co\n0.933672 0.732942 0.598207 O\n0.149867 0.762743 0.185722 O\n0.036471 0.254003 0.417135 O\n0.346218 0.748726 0.798493 O\n0.547609 0.734970 0.407927 O\n0.668890 0.244439 0.185686 O\n0.250979 0.228423 -0.004704 O\n0.464542 0.264166 0.595850 O\n0.757933 0.762076 0.005752 O\n0.851427 0.253604 0.800860 O\n",
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{
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"structure_string": "Li4 Ti2 Co6 O16\n1.0\n5.689063 0.020696 -0.059405\n2.827041 4.937322 0.014481\n0.096196 -0.082020 9.204857\nLi Ti Co O\n4 2 6 16\ndirect\n0.666671 0.666676 0.893120 Li\n0.333312 0.333342 0.393124 Li\n0.000035 0.000007 0.998012 Li\n0.999904 0.000053 0.498006 Li\n0.666608 0.666699 0.495454 Ti\n0.333356 0.333340 0.995452 Ti\n0.830128 0.830111 0.215014 Co\n0.660208 0.169896 0.715022 Co\n0.830125 0.339779 0.215018 Co\n0.169858 0.660243 0.715014 Co\n0.339776 0.830118 0.215015 Co\n0.169853 0.169903 0.715015 Co\n0.835446 0.329054 0.599903 O\n0.481604 0.036765 0.835267 O\n0.963235 0.518391 0.335275 O\n0.036750 0.481622 0.835266 O\n0.518385 0.963247 0.335264 O\n0.671003 0.164503 0.099890 O\n-0.000011 0.000001 0.807326 O\n0.164526 0.670977 0.099896 O\n0.333309 0.333348 0.609473 O\n0.666671 0.666669 0.109476 O\n0.481614 0.481634 0.835264 O\n0.518381 0.518371 0.335264 O\n0.164523 0.164531 0.099906 O\n0.328963 0.835522 0.599883 O\n0.000013 0.000001 0.307325 O\n0.835448 0.835503 0.599904 O\n",
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"chemical_system": "Co-Li-O-Ti",
"density": 4.717144652310418,
"density_atomic": 0.10850063309035832,
"volume": 258.0630103483531,
"volume_molar": 5.5503277616682825,
"formula_full": "Li4 Ti2 Co6 O16",
"formula_reduced": "Li2TiCo3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.897612788095238,
"spacegroup": 186
}
]
}