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{
"id": "jvasp-116929",
"created_at": "2022-09-04T14:38:47.523765Z",
"updated_at": "2022-09-04T14:38:47.523774Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.825360 -0.092931 0.044396\n-1.247546 4.728656 -0.997175\n-0.201987 -0.115739 12.457146\nLi Mn Co O\n6 2 2 10\ndirect\n0.298560 0.597071 0.097782 Li\n0.900963 0.801781 0.296908 Li\n0.500855 0.001894 0.510110 Li\n0.099757 0.200246 0.708624 Li\n0.707571 0.415063 0.885771 Li\n0.392372 0.784327 0.793992 Li\n0.001176 0.002967 0.990877 Mn\n0.200479 0.400649 0.401327 Mn\n0.799568 0.598593 0.604288 Co\n0.599620 0.199382 0.200979 Co\n0.747434 0.494814 0.738356 O\n0.636077 0.272072 0.057163 O\n0.238404 0.476217 0.253548 O\n0.837420 0.673797 0.448568 O\n0.430488 0.859674 0.644434 O\n0.054615 0.109624 0.865360 O\n0.967458 0.935767 0.150310 O\n0.561580 0.123552 0.349481 O\n0.159310 0.318724 0.543187 O\n0.366269 0.733795 0.958936 O\n",
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{
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"updated_at": "2022-09-04T14:37:34.035641Z",
"structure_string": "Yb1 Ni1 H3\n1.0\n3.452690 0.000000 -0.000000\n0.000000 3.452690 0.000000\n-0.000000 0.000000 3.452690\nYb Ni H\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n",
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},
{
"id": "jvasp-12038",
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"updated_at": "2022-09-04T14:35:55.207482Z",
"structure_string": "Al2 H2 O4\n1.0\n2.161109 6.332083 0.000000\n-0.729078 5.987100 0.000000\n0.000000 0.000000 3.751249\nAl H O\n2 2 4\ndirect\n0.749325 0.613524 0.250000 Al\n0.250674 0.386476 0.750000 Al\n0.247290 0.754636 0.250000 H\n0.752710 0.245363 0.750000 H\n0.250371 0.327824 0.250000 O\n0.749628 0.672176 0.750000 O\n0.248386 -0.085039 0.250000 O\n0.751614 0.085039 0.750000 O\n",
"nsites": 8,
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"density_atomic": 0.12147989321165545,
"volume": 65.85451952992362,
"volume_molar": 4.957314828642114,
"formula_full": "Al2 H2 O4",
"formula_reduced": "AlHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 59
},
{
"id": "jvasp-101207",
"created_at": "2022-09-04T14:36:48.327637Z",
"updated_at": "2022-09-04T14:36:48.327658Z",
"structure_string": "Cr1 B4 Mo1\n1.0\n2.995753 -0.000000 0.000000\n-1.497876 2.594399 0.000000\n-0.000000 -0.000000 6.352933\nCr B Mo\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.666666 0.333334 0.764578 B\n0.666666 0.333334 0.235421 B\n0.333332 0.666667 0.764578 B\n0.333332 0.666667 0.235421 B\n0.000000 0.000000 0.500000 Mo\n",
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"elements": [
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"volume": 49.37612983008544,
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"formula_full": "Cr1 B4 Mo1",
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},
{
"id": "jvasp-35715",
"created_at": "2022-09-04T14:37:30.916232Z",
"updated_at": "2022-09-04T14:37:30.916255Z",
"structure_string": "Er1 H3\n1.0\n2.543602 2.543602 -0.000000\n2.543602 0.000000 -2.543602\n0.000000 2.543602 -2.543602\nEr H\n1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.250000 0.250000 H\n0.749999 0.749999 0.749999 H\n0.500000 0.500000 0.500000 H\n",
"nsites": 4,
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],
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{
"id": "jvasp-85370",
"created_at": "2022-09-04T14:35:52.524785Z",
"updated_at": "2022-09-04T14:35:52.524821Z",
"structure_string": "Al1 P1 O4\n1.0\n2.716932 0.000000 0.000000\n0.000000 4.267347 0.046188\n0.000000 0.248739 4.260585\nAl P O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500001 P\n0.500000 0.212374 0.787696 O\n0.000000 0.681931 0.681857 O\n0.500000 0.787626 0.212306 O\n0.000000 0.318070 0.318144 O\n",
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"elements": [
"Al",
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},
{
"id": "jvasp-103937",
"created_at": "2022-09-04T14:36:50.612858Z",
"updated_at": "2022-09-04T14:36:50.612877Z",
"structure_string": "Zn1 H20 C12 O4\n1.0\n4.242405 0.114887 0.308543\n2.102713 4.578030 0.275099\n-0.402718 0.731882 15.861889\nZn H C O\n1 20 12 4\ndirect\n0.243696 0.915765 0.858967 Zn\n0.230470 0.361237 0.511937 H\n0.366660 0.517313 0.648532 H\n0.632880 0.547295 0.074926 H\n0.116952 0.426593 0.185895 H\n0.550132 0.315636 0.218592 H\n0.106263 0.182206 0.351063 H\n0.566379 0.032795 0.354577 H\n0.213255 0.866577 0.506003 H\n0.668096 0.710666 0.486164 H\n0.245067 0.598330 0.026889 H\n0.813442 0.362871 0.618954 H\n0.369171 0.073872 0.066260 H\n0.793008 -0.008493 0.100519 H\n0.166477 0.925008 0.215727 H\n0.625193 0.772641 0.224391 H\n0.131699 0.680299 0.369093 H\n0.588584 0.514498 0.353197 H\n0.365994 0.022346 0.651153 H\n0.812496 0.860323 0.616153 H\n0.678813 0.204715 0.484858 H\n0.720757 0.351021 0.958946 C\n0.514178 0.431736 0.041230 C\n0.521177 0.166365 0.096924 C\n0.382541 0.239760 0.186927 C\n0.379125 -0.030649 0.238009 C\n0.350413 0.990127 0.333818 C\n0.568186 0.342629 0.612418 C\n0.430367 0.682469 0.475869 C\n0.473223 0.385265 0.518895 C\n0.614732 0.037682 0.652027 C\n0.732636 -0.003404 0.742388 C\n0.370610 0.705165 0.380767 C\n0.654122 0.536746 0.895422 O\n0.511593 0.116247 0.801010 O\n0.063106 -0.144874 0.755105 O\n0.976379 0.089310 0.958977 O\n",
"nsites": 37,
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"elements": [
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],
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"formula_full": "Zn1 H20 C12 O4",
"formula_reduced": "ZnH20(C3O)4",
"formula_anonymous": "AB4C12D20",
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"spacegroup": 1
},
{
"id": "jvasp-112245",
"created_at": "2022-09-04T14:38:45.971166Z",
"updated_at": "2022-09-04T14:38:45.971187Z",
"structure_string": "H24 C16 O12\n1.0\n8.312042 0.000000 -3.327851\n0.000000 4.605828 0.000000\n-0.205945 0.000000 11.256383\nH C O\n24 16 12\ndirect\n0.854302 0.926442 0.488740 H\n0.908583 0.053838 0.902087 H\n0.091416 0.946162 0.097913 H\n0.091416 0.553838 0.597912 H\n0.908583 0.446162 0.402087 H\n0.690524 0.083876 0.799460 H\n0.309476 0.916125 0.200539 H\n0.309475 0.583876 0.700539 H\n0.690524 0.416125 0.299461 H\n0.390724 0.647197 0.493429 H\n0.390723 0.852804 0.993429 H\n0.609276 0.147197 0.006571 H\n0.609276 0.352804 0.506571 H\n0.984642 0.277471 0.226691 H\n0.145697 0.073559 0.511260 H\n0.015357 0.722529 0.773309 H\n0.854302 0.573559 -0.011260 H\n0.636614 0.891132 0.384839 H\n0.363385 0.108868 0.615160 H\n0.145698 0.426442 0.011260 H\n0.636614 0.608868 0.884839 H\n0.015357 0.777472 0.273309 H\n0.984642 0.222529 0.726690 H\n0.363385 0.391132 0.115160 H\n0.206347 0.445068 0.649686 C\n0.761488 0.663400 0.901838 C\n0.238511 0.336601 0.098162 C\n0.238511 0.163399 0.598162 C\n0.761489 0.836601 0.401838 C\n0.793652 0.945068 0.850313 C\n0.206347 0.054932 0.149686 C\n0.793652 0.554933 0.350313 C\n0.328180 0.094073 0.841124 C\n0.194552 0.334345 0.216562 C\n0.194551 0.165655 0.716562 C\n0.805448 0.834345 0.283438 C\n0.671818 0.594073 0.658875 C\n0.328181 0.405928 0.341125 C\n0.671819 0.905928 0.158875 C\n0.805448 0.665656 0.783437 C\n0.039132 0.062415 0.699498 O\n0.960868 0.937586 0.300502 O\n0.536405 0.713620 0.624589 O\n0.463595 0.286380 0.375411 O\n0.463594 0.213620 0.875411 O\n0.292775 0.609769 0.408841 O\n0.707224 0.390231 0.591158 O\n0.292775 0.890231 0.908841 O\n0.707224 0.109769 0.091158 O\n0.039132 0.437586 0.199498 O\n0.536405 0.786381 0.124589 O\n0.960867 0.562415 0.800501 O\n",
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"formula_full": "H24 C16 O12",
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},
{
"id": "jvasp-107022",
"created_at": "2022-09-04T14:36:51.874248Z",
"updated_at": "2022-09-04T14:36:51.874266Z",
"structure_string": "Ti1 V1 B4\n1.0\n3.010282 -0.000000 0.000000\n-1.505141 2.606981 0.000000\n-0.000000 0.000000 6.288504\nTi V B\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 V\n0.666666 0.333333 0.743940 B\n0.666666 0.333333 0.256060 B\n0.333333 0.666666 0.743940 B\n0.333333 0.666666 0.256060 B\n",
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{
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"created_at": "2022-09-04T14:38:09.567540Z",
"updated_at": "2022-09-04T14:38:09.567569Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n0.000000 4.869969 0.071093\n2.842643 0.000000 0.000000\n0.000000 -1.550178 -4.775434\nLi Mn Fe O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.499999 0.000000 Li\n-0.000000 0.499999 0.500000 Mn\n0.500000 0.000000 0.500000 Fe\n0.759779 0.000000 0.271452 O\n0.256820 0.499999 0.274154 O\n0.240221 0.000000 0.728548 O\n0.743180 0.499999 0.725846 O\n",
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{
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"created_at": "2022-09-04T14:38:41.930724Z",
"updated_at": "2022-09-04T14:38:41.930752Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.728320 -0.041345 3.856318\n8.277984 2.767717 3.856318\n0.191094 0.030635 9.485237\nLi Mn Co O\n8 2 4 14\ndirect\n0.342571 0.342573 0.076773 Li\n0.083425 0.083427 0.202242 Li\n0.786438 0.786443 0.353066 Li\n0.498133 0.498138 0.500170 Li\n0.215787 0.215790 0.649301 Li\n0.924708 0.924717 0.783910 Li\n0.650485 0.650492 0.933434 Li\n0.713852 0.713857 0.134852 Li\n0.999405 0.999411 0.000546 Mn\n0.145942 0.145944 0.422298 Mn\n0.569957 0.569963 0.715542 Co\n0.284698 0.284702 0.861712 Co\n0.429148 0.429151 0.285159 Co\n0.857830 0.857838 0.570891 Co\n0.818752 0.818760 0.951881 O\n0.469399 0.469405 0.897222 O\n0.184069 0.184070 0.023954 O\n0.900266 0.900272 0.178868 O\n0.608810 0.608814 0.337244 O\n0.330694 0.330698 0.465754 O\n0.041413 0.041416 0.613425 O\n0.758727 0.758734 0.749567 O\n0.243077 0.243080 0.269865 O\n0.956996 0.957003 0.387627 O\n0.670198 0.670204 0.539134 O\n0.386330 0.386335 0.673571 O\n0.098708 0.098712 0.819384 O\n0.530111 0.530114 0.102618 O\n",
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{
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"structure_string": "Li2 Mn1 Co1 O4\n1.0\n2.837287 -0.000483 -0.000268\n-0.001017 4.663060 1.690271\n-0.000566 -0.047274 4.955264\nLi Mn Co O\n2 1 1 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000001 0.499999 Mn\n-0.000001 0.500000 0.499999 Co\n0.000028 0.756630 0.724630 O\n0.999971 0.243372 0.275369 O\n0.499871 0.258076 0.721270 O\n0.500127 0.741926 0.278729 O\n",
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}
]
}