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{
"id": "jvasp-71821",
"created_at": "2022-09-04T14:35:55.213222Z",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.843151 -0.000000 0.000000\n0.000000 4.981987 -0.018345\n-0.000000 -0.176919 13.988450\nLi Mn Co O\n7 2 3 12\ndirect\n-0.000000 0.668246 0.174895 Li\n0.500000 0.841932 0.325370 Li\n0.000000 0.001826 0.490493 Li\n0.500000 0.166045 0.664487 Li\n-0.000000 0.334030 0.836741 Li\n0.500000 0.494537 0.007201 Li\n0.500000 0.165262 0.172418 Li\n-0.000000 0.006874 0.004828 Mn\n-0.000000 0.666457 0.665480 Mn\n0.500000 0.500330 0.499951 Co\n0.500000 0.831897 0.832200 Co\n-0.000000 0.331011 0.330623 Co\n-0.000000 0.974443 0.751352 O\n0.000000 0.019323 0.257880 O\n0.500000 0.199440 0.415151 O\n-0.000000 0.357528 0.582205 O\n0.500000 0.519976 0.745262 O\n-0.000000 0.693833 0.908088 O\n0.500000 0.846137 0.072516 O\n-0.000000 0.310279 0.073112 O\n0.500000 0.484409 0.260722 O\n-0.000000 0.634730 0.424428 O\n0.500000 0.815059 0.587415 O\n0.500000 0.136401 0.917182 O\n",
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{
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n6.156435 0.012047 1.504852\n5.492373 2.781309 1.504852\n-0.046847 -0.011234 11.601412\nLi Mn Co O\n7 2 3 12\ndirect\n0.674909 0.674912 0.578147 Li\n0.332585 0.332588 0.428276 Li\n-0.003242 -0.003241 0.262018 Li\n0.669946 0.669948 0.089377 Li\n0.333807 0.333811 0.908959 Li\n0.990516 0.990521 0.734701 Li\n0.335430 0.335432 0.655989 Li\n-0.001678 -0.001678 0.003131 Mn\n0.672774 0.672778 0.827887 Mn\n0.667181 0.667184 0.333780 Co\n0.334063 0.334065 0.168518 Co\n-0.002787 -0.002786 0.502031 Co\n0.497305 0.497307 0.118584 O\n0.507939 0.507941 0.383464 O\n0.174826 0.174827 0.217504 O\n0.839537 0.839539 0.052181 O\n0.502112 0.502116 0.889413 O\n0.161363 0.161366 0.724619 O\n0.841724 0.841727 0.536633 O\n0.820751 0.820755 0.798302 O\n0.503564 0.503567 0.608969 O\n0.160639 0.160640 0.445224 O\n0.827872 0.827875 0.279364 O\n0.158833 0.158836 0.952924 O\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.844587 -0.000000 0.000000\n0.000000 4.973810 -0.013460\n-0.000000 -0.194582 14.004377\nLi Mn Co O\n7 2 3 12\ndirect\n0.500001 0.498359 0.005376 Li\n-0.000000 0.341387 0.836499 Li\n0.500001 0.159006 0.668648 Li\n-0.000000 0.996596 0.494991 Li\n-0.000000 0.665391 0.171440 Li\n0.500001 0.846383 0.323162 Li\n0.500001 0.165598 0.170991 Li\n-0.000000 0.011332 0.004247 Mn\n0.500001 0.495278 0.499986 Mn\n-0.000000 0.663283 0.666721 Co\n-0.000000 0.330793 0.330182 Co\n0.500001 0.834768 0.832032 Co\n-0.000000 0.315106 0.073141 O\n0.500001 0.849952 0.072019 O\n-0.000000 0.697174 0.908652 O\n0.500001 0.528455 0.744928 O\n-0.000000 0.348546 0.580635 O\n-0.000000 0.020222 0.256636 O\n0.500001 0.191302 0.417147 O\n0.500001 0.141692 0.917238 O\n0.000000 -0.030295 0.751724 O\n0.500001 0.803925 0.587067 O\n-0.000000 0.642418 0.425314 O\n0.500001 0.483335 0.261225 O\n",
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{
"id": "jvasp-102336",
"created_at": "2022-09-04T14:36:49.142198Z",
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"structure_string": "In1 Ga3 N4\n1.0\n3.295028 0.000000 0.000000\n-1.647514 2.853578 0.000000\n-0.000000 -0.000000 10.826755\nIn Ga N\n1 3 4\ndirect\n0.666668 0.333334 0.998091 In\n0.333335 0.666667 0.259113 Ga\n0.333335 0.666667 0.737926 Ga\n0.666668 0.333334 0.498377 Ga\n0.333335 0.666667 0.079849 N\n0.333335 0.666667 0.556208 N\n0.666668 0.333334 0.316750 N\n0.666668 0.333334 0.795485 N\n",
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{
"id": "jvasp-9364",
"created_at": "2022-09-04T14:37:28.218171Z",
"updated_at": "2022-09-04T14:37:28.218192Z",
"structure_string": "Ba1 Mg1 Fe4 O8\n1.0\n2.684903 -4.650388 0.000000\n2.684903 4.650388 0.000000\n-0.000000 0.000000 7.264838\nBa Mg Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666667 0.740733 Fe\n0.666667 0.333332 0.740733 Fe\n0.333332 0.666667 0.259267 Fe\n0.666667 0.333332 0.259267 Fe\n0.313865 0.313865 0.676108 O\n0.686135 -0.000000 0.676108 O\n-0.000000 0.686135 0.676108 O\n0.686134 0.686134 0.323892 O\n-0.000000 0.313865 0.323892 O\n0.313865 -0.000000 0.323892 O\n0.333332 0.666667 0.000000 O\n0.666667 0.333332 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:31.964268Z",
"updated_at": "2022-09-04T14:38:31.964294Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n6.186579 -0.036668 4.261594\n5.548645 2.736355 4.261594\n-0.033786 -0.007773 11.535178\nLi Mn Co O\n7 2 3 12\ndirect\n0.668697 0.668701 0.741755 Li\n0.000305 0.000306 0.257582 Li\n0.349408 0.349411 0.732878 Li\n0.651819 0.651821 0.274194 Li\n0.005342 0.005344 0.733558 Li\n0.326641 0.326642 0.257596 Li\n0.002136 0.002137 0.504135 Li\n-0.000493 -0.000493 0.000204 Mn\n0.339641 0.339643 0.496248 Mn\n0.332751 0.332754 0.999583 Co\n0.662917 0.662919 0.501242 Co\n0.666334 0.666335 0.000481 Co\n0.174047 0.174049 0.609149 O\n0.495025 0.495029 0.889878 O\n0.827424 0.827427 0.388903 O\n0.158653 0.158655 0.891098 O\n0.488714 0.488716 0.379058 O\n0.823968 0.823972 0.894725 O\n0.167154 0.167155 0.387684 O\n0.831574 0.831577 0.613186 O\n0.174896 0.174896 0.105526 O\n0.508992 0.508995 0.620917 O\n0.840242 0.840244 0.109167 O\n0.503788 0.503789 0.111253 O\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": "Li7 Mn2 Co3 O12\n1.0\n7.137852 -0.004376 2.363873\n6.573328 2.782139 2.363873\n0.030364 0.006152 9.959905\nLi Mn Co O\n7 2 3 12\ndirect\n0.162385 0.162385 0.255497 Li\n0.838279 0.838277 0.735944 Li\n0.499364 0.499363 0.277783 Li\n0.171955 0.171954 0.743627 Li\n0.833463 0.833461 0.256009 Li\n0.495027 0.495026 0.729077 Li\n-0.004938 -0.004938 0.503981 Li\n0.000480 0.000480 0.000268 Mn\n0.663077 0.663075 0.496559 Mn\n0.666743 0.666741 0.001167 Co\n0.336069 0.336068 0.501023 Co\n0.333771 0.333770 -0.001230 Co\n0.753181 0.753179 0.609531 O\n0.244457 0.244456 0.895597 O\n0.907412 0.907410 0.387177 O\n0.579795 0.579793 0.889596 O\n0.246740 0.246739 0.388568 O\n0.914905 0.914903 0.890074 O\n0.592436 0.592434 0.379386 O\n0.093179 0.093179 0.613704 O\n0.755905 0.755904 0.104652 O\n0.409812 0.409810 0.620545 O\n0.085810 0.085810 0.110796 O\n0.420705 0.420704 0.110670 O\n",
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"volume_molar": 11.500900865655723,
"formula_full": "Zr4 O2",
"formula_reduced": "Zr2O",
"formula_anonymous": "AB2",
"energy_above_hull": 2.690760833333333,
"spacegroup": 224
}
]
}