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{
"id": "jvasp-116494",
"created_at": "2022-09-04T14:38:43.381205Z",
"updated_at": "2022-09-04T14:38:43.381225Z",
"structure_string": "Mn4 B16\n1.0\n5.344391 0.000000 0.000000\n-0.000000 4.955090 2.305210\n-0.000000 0.014579 5.493928\nMn B\n4 16\ndirect\n0.999776 0.729482 0.276348 Mn\n0.499776 0.270518 0.223653 Mn\n0.000224 0.270518 0.723653 Mn\n0.500224 0.729482 0.776348 Mn\n0.631287 0.162227 0.658254 B\n0.131287 0.837774 0.841746 B\n0.368433 0.329862 0.826323 B\n0.868433 0.670139 0.673678 B\n0.631567 0.670139 0.173678 B\n0.131567 0.329861 0.326323 B\n0.314485 0.636042 0.138004 B\n0.685514 0.363958 0.861997 B\n0.868713 0.162226 0.158254 B\n0.185514 0.636043 0.638004 B\n0.320290 0.130759 0.627501 B\n0.820290 0.869241 0.872499 B\n0.679710 0.869241 0.372499 B\n0.179710 0.130759 0.127501 B\n0.814485 0.363958 0.361996 B\n0.368713 0.837774 0.341746 B\n",
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"structure_string": "Mn1 H2 O2\n1.0\n2.993012 -0.133559 -0.070526\n-1.591811 2.773065 -0.001559\n-0.080288 -0.037791 4.490585\nMn H O\n1 2 2\ndirect\n0.012513 0.924770 0.977926 Mn\n0.649510 0.243544 0.533534 H\n0.375461 0.606023 0.422308 H\n0.685141 0.260856 0.751820 O\n0.339899 0.588694 0.204018 O\n",
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{
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"structure_string": "Ti1 H2\n1.0\n2.714210 0.000000 1.567051\n0.904737 2.558983 1.567051\n0.000000 0.000000 3.134100\nTi H\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750001 0.749999 0.749999 H\n0.250000 0.250000 0.250000 H\n",
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{
"id": "jvasp-60808",
"created_at": "2022-09-04T14:36:14.667833Z",
"updated_at": "2022-09-04T14:36:14.667859Z",
"structure_string": "Fe4 B8\n1.0\n3.755536 -0.000000 0.000000\n0.000000 4.800334 0.000000\n0.000000 0.000000 4.829004\nFe B\n4 8\ndirect\n0.624197 0.250000 0.481088 Fe\n0.124196 0.749999 0.018911 Fe\n0.375804 0.749999 0.518911 Fe\n0.875805 0.250000 0.981088 Fe\n0.893735 0.570005 0.659796 B\n0.393735 0.429994 0.840203 B\n0.106266 0.070005 0.340203 B\n0.606266 0.929994 0.159796 B\n0.106266 0.429994 0.340203 B\n0.606266 0.570005 0.159796 B\n0.893735 0.929994 0.659796 B\n0.393735 0.070005 0.840203 B\n",
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{
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"created_at": "2022-09-04T14:35:58.832702Z",
"updated_at": "2022-09-04T14:35:58.832728Z",
"structure_string": "Ti1 H2\n1.0\n2.738596 -0.042544 -1.498220\n-1.766042 2.571349 -0.125051\n-0.029220 0.042544 3.121492\nTi H\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500001 0.250000 0.750000 H\n0.500002 0.750001 0.250001 H\n",
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{
"id": "jvasp-101990",
"created_at": "2022-09-04T14:36:48.230662Z",
"updated_at": "2022-09-04T14:36:48.230691Z",
"structure_string": "H32 C16\n1.0\n5.742161 0.000000 -1.236242\n0.000000 5.293734 0.000000\n-0.041115 0.000000 11.453833\nH C\n32 16\ndirect\n0.665134 0.910934 0.433948 H\n0.456287 0.168848 0.918707 H\n0.543714 0.831151 0.081293 H\n0.543714 0.668847 0.581293 H\n0.456287 0.331152 0.418707 H\n0.693112 0.027141 0.868608 H\n0.306889 0.972859 0.131392 H\n0.306889 0.527140 0.631392 H\n0.693112 0.472859 0.368608 H\n0.480712 0.739399 0.220735 H\n0.480712 0.760600 0.720734 H\n0.519288 0.239399 0.279266 H\n0.891200 0.516037 0.777081 H\n0.108801 0.483963 0.222919 H\n0.108801 0.016037 0.722919 H\n0.891199 0.983962 0.277081 H\n0.519289 0.260600 0.779265 H\n0.942777 0.720818 0.134324 H\n0.057224 0.279181 0.865676 H\n0.334867 0.089065 0.566052 H\n0.334867 0.410935 0.066052 H\n0.665134 0.589065 0.933948 H\n0.952864 0.343134 0.569633 H\n0.047137 0.843133 0.930367 H\n0.952863 0.156866 0.069633 H\n0.047137 0.656866 0.430367 H\n0.278713 0.816913 0.385643 H\n0.278714 0.683086 0.885643 H\n0.721287 0.316914 0.114357 H\n0.057224 0.220818 0.365676 H\n0.942777 0.779181 0.634324 H\n0.721287 0.183086 0.614357 H\n0.401559 0.706331 0.628055 C\n0.963424 0.040847 0.370339 C\n0.598442 0.293668 0.371945 C\n0.963424 0.459152 0.870339 C\n0.036577 0.540847 0.129661 C\n0.036577 0.959152 0.629661 C\n0.864061 0.342214 0.066453 C\n0.764339 0.089621 0.435178 C\n0.135939 0.842214 0.433547 C\n0.864062 0.157785 0.566453 C\n0.764339 0.410379 0.935178 C\n0.235661 0.589621 0.064822 C\n0.235662 0.910378 0.564822 C\n0.401558 0.793668 0.128056 C\n0.135940 0.657785 0.933547 C\n0.598442 0.206331 0.871944 C\n",
"nsites": 48,
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{
"id": "jvasp-3693",
"created_at": "2022-09-04T14:36:10.967238Z",
"updated_at": "2022-09-04T14:36:10.967257Z",
"structure_string": "Mg2 Fe1 H6\n1.0\n3.912606 -0.000000 2.258944\n1.304202 3.688840 2.258944\n0.000000 0.000000 4.517888\nMg Fe H\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750001 0.750000 0.749999 Mg\n0.000000 0.000000 0.000000 Fe\n0.244197 0.755803 0.755803 H\n0.244197 0.755803 0.244196 H\n0.755804 0.244197 0.755802 H\n0.755804 0.244197 0.244196 H\n0.755804 0.755803 0.244195 H\n0.244197 0.244197 0.755803 H\n",
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"volume": 65.2065759285048,
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"formula_full": "Mg2 Fe1 H6",
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},
{
"id": "jvasp-91513",
"created_at": "2022-09-04T14:35:48.890947Z",
"updated_at": "2022-09-04T14:35:48.890976Z",
"structure_string": "Mg1 Si1 H2 O4\n1.0\n0.000000 0.000000 -2.848327\n0.212284 -4.261914 0.000000\n-4.761290 -0.011685 0.000000\nMg Si H O\n1 1 2 4\ndirect\n0.500001 0.499999 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 -0.000001 0.500000 H\n0.500001 0.500000 0.000000 H\n0.000000 0.205829 0.329127 O\n0.000000 0.794168 0.670874 O\n0.500001 0.244604 0.878725 O\n0.500001 0.755394 0.121276 O\n",
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{
"id": "jvasp-25243",
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"structure_string": "C8\n1.0\n3.976946 0.000000 -1.406063\n-1.988473 3.444136 -1.406063\n0.000000 0.000000 4.218188\nC\n8\ndirect\n0.000000 0.325783 0.000000 C\n0.674219 0.674218 0.674219 C\n-0.000000 -0.000000 0.325783 C\n0.325783 -0.000000 0.000000 C\n-0.000000 -0.000000 0.674217 C\n0.325784 0.325783 0.325784 C\n0.000001 0.674218 0.000001 C\n0.674218 -0.000000 0.000001 C\n",
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{
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{
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"structure_string": "Li2 B2 O4\n1.0\n3.677256 0.000000 -1.991972\n-1.079053 3.515374 -1.991972\n0.022680 0.030686 4.432031\nLi B O\n2 2 4\ndirect\n0.500001 0.499999 0.000001 Li\n0.750001 0.250000 0.500001 Li\n0.000000 0.000000 0.000000 B\n0.250001 0.750000 0.500001 B\n0.964742 0.874999 0.250001 O\n0.625001 0.035260 0.750001 O\n0.125001 0.714741 0.750001 O\n0.285260 0.375000 0.250001 O\n",
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{
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"structure_string": "Al1 H1 O2\n1.0\n1.391666 0.803479 4.301392\n-1.391666 0.803479 4.301392\n-0.000000 -1.606957 4.301392\nAl H O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 H\n0.245128 0.245128 0.245128 O\n0.754872 0.754872 0.754872 O\n",
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]
}