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{
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"results": [
{
"id": "jvasp-119688",
"created_at": "2022-09-04T14:38:52.195662Z",
"updated_at": "2022-09-04T14:38:52.195695Z",
"structure_string": "Li4 Cr2 Co2 O8\n1.0\n5.742702 0.009975 -0.068288\n2.848972 4.094457 -2.886254\n0.006217 -0.009952 5.743135\nLi Cr Co O\n4 2 2 8\ndirect\n0.497520 0.004773 0.503313 Li\n0.997508 0.504762 0.003284 Li\n0.997463 0.504823 0.503347 Li\n0.997474 0.004797 0.503334 Li\n0.997462 0.004825 0.003364 Cr\n0.497451 0.504828 0.503353 Cr\n0.497467 0.004817 0.003349 Co\n0.497468 0.504815 0.003344 Co\n0.739718 0.019397 0.245747 O\n0.255068 0.519396 0.761096 O\n0.739846 0.490254 0.245621 O\n0.255190 0.990256 0.760973 O\n0.274552 0.483074 0.237087 O\n0.731222 0.026533 0.780432 O\n0.263726 0.983072 0.226262 O\n0.720382 0.526538 0.769593 O\n",
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{
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"updated_at": "2022-09-04T14:38:54.393148Z",
"structure_string": "Li4 Co2 O6\n1.0\n2.822802 -0.000000 0.000000\n-1.411401 2.444618 0.000000\n-0.000000 -0.000000 14.642146\nLi Co O\n4 2 6\ndirect\n0.333333 0.666667 0.337345 Li\n0.666666 0.333334 0.662655 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.840326 Co\n0.666666 0.333334 0.159674 Co\n0.333333 0.666667 0.590546 O\n0.666666 0.333334 0.911461 O\n0.000000 0.000000 0.226019 O\n0.333333 0.666667 0.088539 O\n0.666666 0.333334 0.409454 O\n0.000000 0.000000 0.773982 O\n",
"nsites": 12,
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"elements": [
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"Co",
"O"
],
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"density_atomic": 0.11876407522693257,
"volume": 101.04065540922694,
"volume_molar": 5.070675411308501,
"formula_full": "Li4 Co2 O6",
"formula_reduced": "Li2CoO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-24017",
"created_at": "2022-09-04T14:37:39.436571Z",
"updated_at": "2022-09-04T14:37:39.436595Z",
"structure_string": "Li1 H1 F2\n1.0\n2.836610 0.014664 3.796699\n1.272200 2.535366 3.796699\n0.023629 0.014664 4.739274\nLi H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.499999 0.500000 H\n0.413374 0.413373 0.413374 F\n0.586627 0.586625 0.586627 F\n",
"nsites": 4,
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"elements": [
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"H",
"F"
],
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"density_atomic": 0.11875612846677625,
"volume": 33.68247223653016,
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"formula_full": "Li1 H1 F2",
"formula_reduced": "LiHF2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-110313",
"created_at": "2022-09-04T14:37:57.756310Z",
"updated_at": "2022-09-04T14:37:57.756334Z",
"structure_string": "Li1 Ni1 O2\n1.0\n2.763174 0.000071 0.824312\n1.258980 2.459703 0.824308\n0.023610 0.014439 4.966340\nLi Ni O\n1 1 2\ndirect\n0.500001 0.500001 0.499997 Li\n0.999999 0.999998 0.000001 Ni\n0.258575 0.258576 0.224308 O\n0.741423 0.741422 0.775695 O\n",
"nsites": 4,
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],
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"volume": 33.68794733297896,
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"formula_full": "Li1 Ni1 O2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-111149",
"created_at": "2022-09-04T14:38:48.641215Z",
"updated_at": "2022-09-04T14:38:48.641240Z",
"structure_string": "Li2 Ni2 O4\n1.0\n2.877287 -0.000183 -0.001376\n1.438431 2.473975 0.376397\n0.002545 0.207611 9.496648\nLi Ni O\n2 2 4\ndirect\n0.749996 0.499992 0.249991 Li\n0.250003 0.500005 0.750009 Li\n0.500001 0.000004 0.499996 Ni\n0.000001 -0.000003 0.000003 Ni\n0.371307 0.257175 0.112147 O\n0.871321 0.257158 0.612139 O\n0.128680 0.742849 0.387856 O\n0.628699 0.742816 0.887858 O\n",
"nsites": 8,
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],
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},
{
"id": "jvasp-7780",
"created_at": "2022-09-04T14:36:38.006107Z",
"updated_at": "2022-09-04T14:36:38.006134Z",
"structure_string": "Al1 N1\n1.0\n2.491980 0.000000 1.438746\n0.830660 2.349462 1.438746\n-0.000000 0.000000 2.877491\nAl N\n1 1\ndirect\n0.500000 0.500000 0.500002 Al\n0.000000 0.000000 0.000000 N\n",
"nsites": 2,
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"elements": [
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"N"
],
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"density_atomic": 0.11871430219909282,
"volume": 16.847169742411065,
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},
{
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"created_at": "2022-09-04T14:36:12.530646Z",
"updated_at": "2022-09-04T14:36:12.530667Z",
"structure_string": "Li12 H24 Rh4\n1.0\n8.450976 0.000000 0.000000\n-0.000000 4.733829 0.000000\n0.000000 0.000000 8.424524\nLi H Rh\n12 24 4\ndirect\n0.543182 0.250000 0.871822 Li\n0.276601 0.750000 0.745500 Li\n0.223399 0.250000 0.245500 Li\n0.723399 0.250000 0.254500 Li\n0.601116 0.750000 0.478760 Li\n0.101115 0.750000 0.021240 Li\n0.776601 0.750000 0.754499 Li\n0.898885 0.250000 0.978760 Li\n0.956819 0.750000 0.371822 Li\n0.456818 0.750000 0.128177 Li\n0.043182 0.250000 0.628177 Li\n0.398885 0.250000 0.521239 Li\n0.607244 0.005055 0.679306 H\n0.107243 0.494945 0.820693 H\n0.614500 0.250000 0.441694 H\n0.114499 0.250000 0.058306 H\n0.385501 0.750000 0.558306 H\n0.833545 0.250000 0.766633 H\n0.333545 0.250000 0.733366 H\n0.166456 0.750000 0.233366 H\n0.666456 0.750000 0.266633 H\n0.892757 0.994946 0.179306 H\n0.885501 0.750000 0.941694 H\n0.392757 0.505055 0.320694 H\n0.347075 0.498195 0.968443 H\n0.392757 0.994946 0.320694 H\n0.107243 0.005055 0.820693 H\n0.607244 0.494945 0.679306 H\n0.847075 0.001805 0.531556 H\n0.652925 -0.001805 0.031556 H\n0.152925 0.501805 0.468443 H\n0.652925 0.501805 0.031556 H\n0.152925 -0.001805 0.468443 H\n0.347075 0.001805 0.968443 H\n0.847075 0.498195 0.531556 H\n0.892757 0.505055 0.179306 H\n0.272997 0.750000 0.396172 Rh\n0.727003 0.250000 0.603828 Rh\n0.227003 0.250000 0.896172 Rh\n0.772997 0.750000 0.103828 Rh\n",
"nsites": 40,
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"elements": [
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"H",
"Rh"
],
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"density": 2.5576383501783946,
"density_atomic": 0.118684822674424,
"volume": 337.0270865191241,
"volume_molar": 5.074061387377159,
"formula_full": "Li12 H24 Rh4",
"formula_reduced": "Li3H6Rh",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.4010983,
"spacegroup": 62
},
{
"id": "jvasp-110622",
"created_at": "2022-09-04T14:38:38.035275Z",
"updated_at": "2022-09-04T14:38:38.035293Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n3.680559 -0.025487 -3.429283\n-0.713737 3.610781 -3.429283\n0.021090 0.025487 5.030511\nLi Mn Fe O\n2 1 1 4\ndirect\n0.249999 0.750000 0.500000 Li\n0.500000 0.499999 -0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Fe\n0.509703 0.009703 0.500000 O\n0.236508 0.236508 -0.000000 O\n0.990297 0.490297 0.500000 O\n0.763491 0.763491 -0.000000 O\n",
"nsites": 8,
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],
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"volume": 67.40949301017766,
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"formula_full": "Li2 Mn1 Fe1 O4",
"formula_reduced": "Li2MnFeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-45244",
"created_at": "2022-09-04T14:38:06.297304Z",
"updated_at": "2022-09-04T14:38:06.297333Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.973055 0.141711 -0.099452\n2.298305 4.412386 0.099452\n-0.633622 1.011683 9.402109\nLi Mn O\n7 5 12\ndirect\n0.255123 0.255121 0.750000 Li\n0.170820 0.658210 0.510767 Li\n0.325065 0.846370 0.989404 Li\n0.658211 0.170818 0.989233 Li\n0.846372 0.325063 0.510597 Li\n0.744127 0.744126 0.250000 Li\n0.922828 0.922826 0.750000 Li\n0.416411 0.416410 0.250000 Mn\n0.510689 0.002753 0.508217 Mn\n0.579496 0.579494 0.750000 Mn\n0.072291 0.072290 0.250000 Mn\n0.002755 0.510688 0.991783 Mn\n0.771996 0.055051 0.370188 O\n0.940609 0.248573 0.872730 O\n0.248575 0.940608 0.627270 O\n0.154268 0.339946 0.373766 O\n0.339946 0.154268 0.126234 O\n0.299119 0.547321 0.871492 O\n0.547323 0.299118 0.628508 O\n0.427982 0.720907 0.360919 O\n0.720908 0.427981 0.139081 O\n0.648966 0.841094 0.880941 O\n0.841096 0.648964 0.619059 O\n0.055052 0.771995 0.129812 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.230954037635188,
"density_atomic": 0.11867673042708622,
"volume": 202.2300404942935,
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"formula_full": "Li7 Mn5 O12",
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"spacegroup": 5
},
{
"id": "jvasp-103896",
"created_at": "2022-09-04T14:36:56.285577Z",
"updated_at": "2022-09-04T14:36:56.285597Z",
"structure_string": "Ca2 H16 C12 O8\n1.0\n4.288703 0.102658 -0.201105\n-0.085112 7.321279 -0.750481\n0.029140 0.082479 10.185207\nCa H C O\n2 16 12 8\ndirect\n0.035139 0.516880 0.217920 Ca\n0.035139 0.016880 0.217919 Ca\n0.206638 0.391349 0.660443 H\n0.206637 0.891350 0.660443 H\n0.239805 0.159323 0.605655 H\n0.239805 0.659323 0.605655 H\n0.761073 0.214430 0.512312 H\n0.761073 0.714430 0.512312 H\n0.736279 0.945195 0.568386 H\n0.736279 0.445195 0.568386 H\n0.698801 0.863828 0.806179 H\n0.709717 0.128048 0.757326 H\n0.709716 0.628048 0.757325 H\n0.162527 0.335011 0.891672 H\n0.162527 0.835011 0.891672 H\n0.172420 0.101115 0.845883 H\n0.172419 0.601115 0.845883 H\n0.698802 0.363828 0.806179 H\n0.377622 0.279820 0.641920 C\n0.323136 0.217981 0.878493 C\n0.323135 0.717981 0.878493 C\n0.552010 0.246486 0.772157 C\n0.552010 0.746485 0.772158 C\n0.377622 0.779820 0.641920 C\n0.431482 0.861112 0.404481 C\n0.593366 0.826126 0.534949 C\n0.448976 0.180760 0.015041 C\n0.448974 0.680761 0.015042 C\n0.431482 0.361111 0.404481 C\n0.593365 0.326125 0.534950 C\n0.560211 0.963973 0.328153 O\n0.163523 0.791206 0.373930 O\n0.163523 0.291206 0.373930 O\n0.690933 0.583602 0.031515 O\n0.690934 0.083602 0.031515 O\n0.279758 0.743656 0.111205 O\n0.279759 0.243657 0.111206 O\n0.560210 0.463973 0.328153 O\n",
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],
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"volume_molar": 5.074441500481379,
"formula_full": "Ca2 H16 C12 O8",
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"spacegroup": 1
},
{
"id": "jvasp-112244",
"created_at": "2022-09-04T14:38:47.317001Z",
"updated_at": "2022-09-04T14:38:47.317029Z",
"structure_string": "H20 C18 O4\n1.0\n6.889520 0.090673 -3.052785\n-2.449852 6.416966 -3.334143\n-0.022193 -0.062431 8.017674\nH C O\n20 18 4\ndirect\n0.658670 0.626243 0.746985 H\n0.417735 0.777181 0.839172 H\n0.582266 0.222820 0.160827 H\n0.233190 0.603590 0.557323 H\n0.766810 0.396410 0.442676 H\n0.941245 0.753276 0.831043 H\n0.049279 0.831671 0.699504 H\n0.950722 0.168329 0.300496 H\n0.126025 0.905649 0.194278 H\n0.873976 0.094351 0.805722 H\n0.058756 0.246724 0.168957 H\n0.634751 0.882812 0.654594 H\n0.365250 0.117188 0.345406 H\n0.848683 0.385505 0.781745 H\n0.151318 0.614495 0.218255 H\n0.339159 0.021916 0.742232 H\n0.341331 0.373757 0.253015 H\n0.152953 0.265450 0.711659 H\n0.847048 0.734550 0.288341 H\n0.660841 0.978084 0.257768 H\n0.303235 0.289295 0.721978 C\n0.296733 0.621786 0.717374 C\n0.703268 0.378214 0.282626 C\n0.080051 0.789216 0.820879 C\n0.919950 0.210784 0.179121 C\n0.276460 0.955875 0.207234 C\n0.723540 0.044125 0.792766 C\n0.696766 0.710706 0.278021 C\n0.591130 0.846934 0.259710 C\n0.393467 0.461015 0.724669 C\n0.393666 0.813431 0.235741 C\n0.606335 0.186570 0.764258 C\n0.305763 0.644007 0.237788 C\n0.694238 0.355993 0.762212 C\n0.411872 0.509492 0.258186 C\n0.588129 0.490508 0.741814 C\n0.606533 0.538986 0.275331 C\n0.408870 0.153067 0.740290 C\n0.759981 0.032514 0.979669 O\n0.868862 0.393916 0.237535 O\n0.131138 0.606084 0.762465 O\n0.240019 0.967486 0.020331 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 1.409224448494,
"density_atomic": 0.11867361494670342,
"volume": 353.91186169615116,
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"formula_full": "H20 C18 O4",
"formula_reduced": "H10C9O2",
"formula_anonymous": "A2B9C10",
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"spacegroup": 2
},
{
"id": "jvasp-43164",
"created_at": "2022-09-04T14:36:58.196698Z",
"updated_at": "2022-09-04T14:36:58.196720Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n5.026114 -0.220118 0.000000\n2.001757 4.615543 0.000000\n-3.513936 -2.197712 2.851769\nLi Mn Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.749999 0.250000 0.500000 Fe\n0.509720 0.009721 0.500000 O\n0.236488 0.236488 -0.000000 O\n0.990278 0.490279 0.500000 O\n0.763512 0.763512 -0.000000 O\n",
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],
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"formula_full": "Li2 Mn1 Fe1 O4",
"formula_reduced": "Li2MnFeO4",
"formula_anonymous": "ABC2D4",
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}
]
}