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{
"id": "jvasp-44395",
"created_at": "2022-09-04T14:38:31.198959Z",
"updated_at": "2022-09-04T14:38:31.198992Z",
"structure_string": "Li2 Sc1 Fe1 Si4 O12\n1.0\n4.829954 4.367711 0.010626\n-4.829954 4.367711 -0.010626\n-1.811237 0.000000 5.015968\nLi Sc Fe Si O\n2 1 1 4 12\ndirect\n0.745601 0.745601 0.750000 Li\n0.246502 0.246502 0.250000 Li\n0.092720 0.092720 0.750000 Sc\n0.905204 0.905205 0.250000 Fe\n0.209682 0.611626 0.758633 Si\n0.394534 0.790587 0.266886 Si\n0.611626 0.209683 0.741368 Si\n0.790586 0.394534 0.233115 Si\n0.887564 0.636219 0.158514 O\n0.664346 0.368021 0.469834 O\n0.374088 0.114095 0.653924 O\n0.627350 0.353074 0.959248 O\n0.368021 0.664346 0.030166 O\n0.200689 0.962133 0.164782 O\n0.353074 0.627351 0.540753 O\n0.114094 0.374089 0.846077 O\n0.791126 0.024839 0.866726 O\n0.024838 0.791126 0.633274 O\n0.636219 0.887564 0.341486 O\n0.962133 0.200689 0.335218 O\n",
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{
"id": "jvasp-69613",
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"updated_at": "2022-09-04T14:36:02.490837Z",
"structure_string": "Be2 Cu1 Tc1\n1.0\n2.653711 0.000000 -0.000000\n0.000000 2.653711 0.000000\n-0.000000 -0.000000 6.015003\nBe Cu Tc\n2 1 1\ndirect\n0.000000 0.000000 0.773751 Be\n0.000000 0.000000 0.226249 Be\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Tc\n",
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"volume": 42.358746286745024,
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"spacegroup": 123
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{
"id": "jvasp-51004",
"created_at": "2022-09-04T14:36:41.033286Z",
"updated_at": "2022-09-04T14:36:41.033317Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.846455 0.134229 -0.285071\n1.707719 5.453022 -0.221208\n0.628762 2.194848 7.061579\nMo H O\n2 4 8\ndirect\n0.158950 0.094159 0.775143 Mo\n0.812140 0.906016 0.230705 Mo\n0.230212 0.522051 0.830104 H\n0.740849 0.478117 0.175734 H\n0.677649 0.626393 0.826090 H\n0.293419 0.373787 0.179750 H\n0.126128 0.196942 0.539495 O\n0.845006 0.803237 0.466354 O\n0.253266 0.935991 0.163510 O\n0.717806 0.064197 0.842326 O\n0.075018 0.406374 0.838390 O\n0.896043 0.593801 0.167463 O\n0.407828 0.731225 0.821161 O\n0.563248 0.268964 0.184696 O\n",
"nsites": 14,
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],
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"density": 3.6279564508058093,
"density_atomic": 0.094432333888824,
"volume": 148.25430468002963,
"volume_molar": 6.3772020789933235,
"formula_full": "Mo2 H4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 2
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{
"id": "jvasp-44651",
"created_at": "2022-09-04T14:38:05.816051Z",
"updated_at": "2022-09-04T14:38:05.816078Z",
"structure_string": "Mn2 Fe2 P4 O16\n1.0\n0.000000 4.676939 0.036354\n5.647329 0.000000 0.000000\n0.000000 -0.195087 -9.623738\nMn Fe P O\n2 2 4 16\ndirect\n0.567275 0.250000 0.229846 Mn\n0.432725 0.750000 0.770155 Mn\n0.945526 0.250000 0.728145 Fe\n0.054474 0.750000 0.271856 Fe\n0.883362 0.750000 0.584212 P\n0.612822 0.750000 0.091640 P\n0.387177 0.250000 0.908360 P\n0.116638 0.250000 0.415789 P\n0.260646 0.465654 0.339867 O\n0.209659 0.750000 0.607899 O\n0.293886 0.750000 0.115156 O\n0.219682 0.040482 0.832255 O\n0.219682 0.459518 0.832255 O\n0.333794 0.250000 0.064250 O\n0.666206 0.750000 0.935751 O\n0.790341 0.250000 0.392102 O\n0.780318 0.959518 0.167746 O\n0.706114 0.250000 0.884844 O\n0.260646 0.034346 0.339867 O\n0.739353 0.534346 0.660133 O\n0.739353 0.965654 0.660133 O\n0.815510 0.750000 0.428469 O\n0.780318 0.540482 0.167746 O\n0.184490 0.250000 0.571532 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.09443458867237116,
"volume": 254.14416833290775,
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"formula_full": "Mn2 Fe2 P4 O16",
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{
"id": "jvasp-115489",
"created_at": "2022-09-04T14:38:45.221060Z",
"updated_at": "2022-09-04T14:38:45.221088Z",
"structure_string": "B1 Pb1 O3\n1.0\n3.362798 0.000000 0.000000\n0.000000 3.362798 0.000000\n0.000000 0.000000 4.681961\nB Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.544789 B\n0.000000 0.000000 0.042189 Pb\n0.000000 0.500000 0.663262 O\n0.500000 0.000000 0.663262 O\n0.500000 0.500000 0.246696 O\n",
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"formula_full": "B1 Pb1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 99
},
{
"id": "jvasp-94960",
"created_at": "2022-09-04T14:36:31.384508Z",
"updated_at": "2022-09-04T14:36:31.384522Z",
"structure_string": "Hg1 B6\n1.0\n4.200499 0.000000 0.000000\n-0.000000 4.200499 -0.000000\n0.000000 -0.000000 4.200499\nHg B\n1 6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.199068 0.500000 0.500000 B\n0.500000 0.500000 0.800932 B\n0.500000 0.500000 0.199068 B\n0.500000 0.199068 0.500000 B\n0.500000 0.800932 0.500000 B\n0.800932 0.500000 0.500000 B\n",
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"volume": 74.11441021753683,
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"formula_full": "Hg1 B6",
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"formula_anonymous": "AB6",
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"spacegroup": 221
},
{
"id": "jvasp-114143",
"created_at": "2022-09-04T14:38:39.438037Z",
"updated_at": "2022-09-04T14:38:39.438067Z",
"structure_string": "Os1 C1 O2\n1.0\n3.363896 0.000000 0.000000\n0.000000 3.363896 0.000000\n-0.000000 0.000000 3.742441\nOs C O\n1 1 2\ndirect\n0.500000 0.500000 0.717445 Os\n0.000000 0.000000 0.877809 C\n0.000000 0.000000 0.195259 O\n0.500000 0.500000 0.219488 O\n",
"nsites": 4,
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"elements": [
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"formula_full": "Os1 C1 O2",
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"spacegroup": 99
},
{
"id": "jvasp-54439",
"created_at": "2022-09-04T14:36:05.004998Z",
"updated_at": "2022-09-04T14:36:05.005019Z",
"structure_string": "Fe2 B4 W4\n1.0\n5.763882 -0.000000 0.000000\n-0.000000 5.763882 0.000000\n-0.000000 -0.000000 3.186683\nFe B W\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.887121 0.387121 0.000000 B\n0.387121 0.112878 0.000000 B\n0.112878 0.612878 0.000000 B\n0.612878 0.887121 0.000000 B\n0.178847 0.321153 0.500000 W\n0.678847 0.178847 0.500000 W\n0.321153 0.821153 0.500000 W\n0.821153 0.678847 0.500000 W\n",
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],
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"volume": 105.86905242710773,
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"formula_full": "Fe2 B4 W4",
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"spacegroup": 127
},
{
"id": "jvasp-43315",
"created_at": "2022-09-04T14:35:55.699393Z",
"updated_at": "2022-09-04T14:35:55.699418Z",
"structure_string": "Li4 Ni4 Sn2 O12\n1.0\n5.150018 0.102134 0.000000\n-2.499768 4.503806 0.000000\n0.000000 0.000000 9.932264\nLi Ni Sn O\n4 4 2 12\ndirect\n0.135326 0.635326 0.750000 Li\n0.364674 0.864674 0.250000 Li\n0.635326 0.135326 0.750000 Li\n0.864674 0.364674 0.250000 Li\n0.162447 0.837554 0.500000 Ni\n0.337553 0.662447 0.000000 Ni\n0.662447 0.337553 0.000000 Ni\n0.837553 0.162446 0.500000 Ni\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.538446 0.173239 0.390038 O\n0.852694 0.852694 0.400812 O\n0.326761 0.961555 0.890038 O\n0.647306 0.647306 0.900811 O\n0.352694 0.352694 0.099189 O\n0.038446 0.673240 0.109962 O\n0.461554 0.826761 0.609962 O\n0.173239 0.538446 0.390038 O\n0.961554 0.326760 0.890038 O\n0.826761 0.461554 0.609962 O\n0.147306 0.147306 0.599189 O\n0.673239 0.038445 0.109962 O\n",
"nsites": 22,
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],
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"formula_full": "Li4 Ni4 Sn2 O12",
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{
"id": "jvasp-11167",
"created_at": "2022-09-04T14:37:20.104402Z",
"updated_at": "2022-09-04T14:37:20.104428Z",
"structure_string": "Ti2 Zn2 O6\n1.0\n4.532498 -0.004463 3.153947\n1.645341 4.223318 3.153947\n-0.006535 -0.004463 5.521855\nTi Zn O\n2 2 6\ndirect\n0.145947 0.145947 0.145947 Ti\n0.854053 0.854054 0.854053 Ti\n0.361595 0.361596 0.361595 Zn\n0.638405 0.638406 0.638405 Zn\n0.775304 0.437062 0.050803 O\n0.437062 0.050804 0.775304 O\n0.050803 0.775305 0.437061 O\n0.224696 0.562940 0.949197 O\n0.949198 0.224697 0.562939 O\n0.562939 0.949198 0.224696 O\n",
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"formula_full": "Ti2 Zn2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-54713",
"created_at": "2022-09-04T14:37:29.407128Z",
"updated_at": "2022-09-04T14:37:29.407164Z",
"structure_string": "Mo2 H4 O8\n1.0\n-3.856461 -0.052442 0.135605\n1.867629 5.411804 -0.311011\n-0.039734 -2.385314 -7.025105\nMo H O\n2 4 8\ndirect\n0.267336 0.094126 0.227882 Mo\n0.732663 0.905875 0.772119 Mo\n0.318351 0.626378 0.176900 H\n0.681648 0.373623 0.823101 H\n0.766495 0.521927 0.172901 H\n0.233504 0.478074 0.827100 H\n0.337136 0.197030 0.463609 O\n0.662863 0.802971 0.536392 O\n0.203694 0.935838 0.839281 O\n0.796305 0.064163 0.160720 O\n0.153339 0.731209 0.181895 O\n0.846660 0.268792 0.818107 O\n0.495652 0.406242 0.164531 O\n0.504347 0.593759 0.835470 O\n",
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{
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"created_at": "2022-09-04T14:38:48.997546Z",
"updated_at": "2022-09-04T14:38:48.997576Z",
"structure_string": "Li4 Al2 Co2 O8\n1.0\n5.396822 0.000000 0.000000\n-0.000000 3.909894 3.075736\n-0.000000 -0.001630 8.026132\nLi Al Co O\n4 2 2 8\ndirect\n0.331956 0.255190 0.247357 Li\n0.832287 0.506522 0.995731 Li\n0.668044 0.255190 0.747357 Li\n0.167712 0.506521 0.495731 Li\n0.670133 0.750914 0.246312 Al\n0.329867 0.750914 0.746312 Al\n0.167268 0.999211 0.000140 Co\n0.832732 0.999211 0.500140 Co\n0.679449 0.381852 0.256842 O\n0.181570 0.642123 0.978748 O\n0.166528 0.086722 0.514916 O\n0.644320 0.866063 0.737057 O\n0.320551 0.381852 0.756841 O\n0.818429 0.642123 0.478748 O\n0.833471 0.086722 0.014916 O\n0.355680 0.866063 0.237057 O\n",
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],
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"density_atomic": 0.09445854029984369,
"volume": 169.38648373360982,
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"formula_full": "Li4 Al2 Co2 O8",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.0561297125,
"spacegroup": 7
}
]
}