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{
"id": "jvasp-33324",
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"structure_string": "As2 H6 C2 N2 O2 F18\n1.0\n4.978324 0.080428 -0.499917\n-1.711862 8.052392 -0.023528\n-0.029471 0.112198 8.831820\nAs H C N O F\n2 6 2 2 2 18\ndirect\n0.966113 0.750603 0.660933 As\n0.033887 0.249398 0.339066 As\n0.338142 0.738829 0.364861 H\n0.661858 0.261171 0.635138 H\n0.589968 0.883902 0.298230 H\n0.410032 0.116098 0.701769 H\n0.544675 0.547527 0.302148 H\n0.455325 0.452473 0.697851 H\n0.288424 0.773674 0.126295 C\n0.711576 0.226327 0.873705 C\n0.536561 0.232801 0.724390 N\n0.463439 0.767200 0.275609 N\n0.639218 0.654650 0.263254 O\n0.360782 0.345350 0.736745 O\n0.867942 0.113964 0.857923 F\n0.132058 0.886037 0.142076 F\n0.546638 0.181468 0.982035 F\n0.453362 0.818532 0.017964 F\n0.169423 0.263969 0.163603 F\n0.830577 0.736031 0.836397 F\n0.782096 0.362166 0.271052 F\n0.217904 0.637834 0.728948 F\n0.897467 0.232016 0.519138 F\n0.718314 0.864050 0.583642 F\n0.258833 0.438202 0.403063 F\n0.741167 0.561798 0.596936 F\n0.806071 0.061593 0.277767 F\n0.193929 0.938408 0.722232 F\n0.136720 0.624034 0.097358 F\n0.102533 0.767984 0.480861 F\n0.281686 0.135951 0.416358 F\n0.863280 0.375966 0.902641 F\n",
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{
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"structure_string": "Na2 Pr1 Cu1 Cl6\n1.0\n6.380493 -0.000000 3.683779\n2.126831 6.015586 3.683779\n0.000000 0.000000 7.367558\nNa Pr Cu Cl\n2 1 1 6\ndirect\n0.749999 0.750001 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Cu\n0.738918 0.261082 0.261082 Cl\n0.261082 0.261082 0.738918 Cl\n0.261081 0.738919 0.738918 Cl\n0.261081 0.738919 0.261082 Cl\n0.738918 0.261082 0.738919 Cl\n0.738918 0.738919 0.261082 Cl\n",
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"volume": 282.78459033047164,
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{
"id": "jvasp-45360",
"created_at": "2022-09-04T14:37:09.861957Z",
"updated_at": "2022-09-04T14:37:09.861994Z",
"structure_string": "Na16 Ti2 As8\n1.0\n8.416354 -0.000000 4.859184\n2.805452 7.935015 4.859184\n-0.000000 -0.000000 9.718368\nNa Ti As\n16 2 8\ndirect\n-0.000000 0.500000 -0.000000 Na\n0.155647 0.155647 0.594353 Na\n0.155647 0.594353 0.155647 Na\n0.594353 0.155647 0.594353 Na\n0.594353 0.155647 0.155647 Na\n0.405647 0.405647 0.844353 Na\n0.844353 0.405647 0.405647 Na\n0.405647 0.844352 0.405647 Na\n0.155647 0.594353 0.594353 Na\n0.405647 0.844352 0.844353 Na\n0.594353 0.594353 0.155647 Na\n0.844353 0.844352 0.405647 Na\n0.844353 0.405647 0.844353 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.875000 0.875000 0.875000 Ti\n0.125000 0.125000 0.125000 Ti\n0.230374 0.230374 0.808878 As\n0.230374 0.808878 0.230374 As\n0.808878 0.230374 0.230374 As\n0.769625 0.191122 0.769626 As\n0.191122 0.769625 0.769626 As\n0.769625 0.769625 0.191122 As\n0.230374 0.230374 0.230374 As\n0.769625 0.769625 0.769626 As\n",
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{
"id": "jvasp-117410",
"created_at": "2022-09-04T14:38:26.556313Z",
"updated_at": "2022-09-04T14:38:26.556339Z",
"structure_string": "Li6 Mn1 O6\n1.0\n4.870734 0.011044 -2.803043\n1.623674 4.308862 -2.795050\n-0.007655 -0.016971 5.619784\nLi Mn O\n6 1 6\ndirect\n0.283499 0.289602 0.495371 Li\n0.077688 0.710314 0.283452 Li\n0.495449 0.710241 0.922259 Li\n0.504551 0.289758 0.077739 Li\n0.922311 0.289684 0.716547 Li\n0.716501 0.710397 0.504628 Li\n0.000000 0.000000 0.000000 Mn\n0.095246 0.758059 0.651584 O\n0.201703 0.241919 0.095210 O\n0.651613 0.241881 0.798269 O\n0.348387 0.758118 0.201729 O\n0.798296 0.758080 0.904789 O\n0.904753 0.241940 0.348415 O\n",
"nsites": 13,
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],
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{
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"created_at": "2022-09-04T14:38:35.093726Z",
"updated_at": "2022-09-04T14:38:35.093754Z",
"structure_string": "K2 Se2\n1.0\n4.670766 0.000000 0.000000\n0.000000 4.670766 0.000000\n0.000000 0.000000 6.611166\nK Se\n2 2\ndirect\n-0.000000 0.000000 0.250337 K\n0.500001 0.500001 0.749666 K\n-0.000000 0.000000 0.750542 Se\n0.500001 0.500001 0.249457 Se\n",
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{
"id": "jvasp-22027",
"created_at": "2022-09-04T14:38:14.683727Z",
"updated_at": "2022-09-04T14:38:14.683748Z",
"structure_string": "Mg6 P4 O16\n1.0\n0.000000 5.117886 0.012960\n8.249468 0.000000 0.000000\n0.000000 -4.566525 -7.618615\nMg P O\n6 4 16\ndirect\n0.511048 0.857225 0.607609 Mg\n0.488950 0.357225 0.892390 Mg\n0.488951 0.142775 0.392390 Mg\n0.511049 0.642776 0.107610 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.160822 0.695293 0.697594 P\n0.839177 0.195293 0.802405 P\n0.160822 0.804708 0.197594 P\n0.839178 0.304707 0.302405 P\n0.814347 0.699103 0.622342 O\n0.236593 0.644841 0.556599 O\n0.763406 0.144841 0.943400 O\n0.763407 0.355159 0.443401 O\n0.236593 0.855159 0.056599 O\n0.185652 0.199103 0.877657 O\n0.315636 0.634987 0.259362 O\n0.694094 0.424809 0.145732 O\n0.684364 0.365013 0.740637 O\n0.315635 0.865013 0.759362 O\n0.305906 0.924810 0.354268 O\n0.814347 0.800897 0.122343 O\n0.694093 0.075191 0.645731 O\n0.305906 0.575191 0.854268 O\n0.684364 0.134987 0.240638 O\n0.185653 0.300897 0.377657 O\n",
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{
"id": "jvasp-94237",
"created_at": "2022-09-04T14:36:13.465107Z",
"updated_at": "2022-09-04T14:36:13.465135Z",
"structure_string": "Mg6 Cr1 Fe1\n1.0\n6.057790 0.033571 0.000000\n-2.999823 5.262986 0.000000\n0.000000 0.000000 4.846071\nMg Cr Fe\n6 1 1\ndirect\n0.167245 0.851830 0.250000 Mg\n0.648170 0.332756 0.250000 Mg\n0.662316 0.837685 0.250000 Mg\n0.326779 0.642643 0.750000 Mg\n0.857357 0.173222 0.750000 Mg\n0.835824 0.664176 0.750000 Mg\n0.332484 0.167516 0.750000 Cr\n0.169826 0.330175 0.250000 Fe\n",
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{
"id": "jvasp-45957",
"created_at": "2022-09-04T14:38:00.995472Z",
"updated_at": "2022-09-04T14:38:00.995505Z",
"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n0.000000 5.164816 0.004037\n6.621446 0.000000 0.000000\n0.000000 -0.063529 -8.871049\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.236835 0.750000 0.081743 Na\n0.749290 0.994976 0.264706 Na\n0.749290 0.505025 0.264706 Na\n0.250710 0.494976 0.735294 Na\n0.250710 0.005025 0.735294 Na\n0.763166 0.250000 0.918257 Na\n0.216491 0.250000 0.353806 Mg\n0.783510 0.750000 0.646194 Mg\n0.707287 0.250000 0.584843 P\n0.292713 0.750000 0.415156 P\n0.269685 0.250000 0.063783 C\n0.730316 0.750000 0.936217 C\n0.526965 0.750000 0.848697 O\n0.778813 0.061769 0.681008 O\n0.778813 0.438231 0.681008 O\n0.409791 0.250000 0.553281 O\n0.149790 0.750000 0.567331 O\n0.850211 0.250000 0.432669 O\n0.707263 0.750000 0.081273 O\n0.221188 0.561769 0.318992 O\n0.221188 0.938232 0.318992 O\n0.473036 0.250000 0.151303 O\n0.042496 0.250000 0.125799 O\n0.957505 0.750000 0.874201 O\n0.590210 0.750000 0.446718 O\n0.292738 0.250000 0.918727 O\n",
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{
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"structure_string": "Mg1 C2\n1.0\n2.509075 0.382967 0.528782\n-0.608471 -5.202543 0.051718\n-0.757896 -0.436453 -2.451646\nMg C\n1 2\ndirect\n-0.078569 0.874937 -0.303118 Mg\n0.749737 0.366103 0.865174 C\n0.091648 0.383637 0.530315 C\n",
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{
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"created_at": "2022-09-04T14:38:40.128127Z",
"updated_at": "2022-09-04T14:38:40.128168Z",
"structure_string": "Li1 I1 Cl1\n1.0\n5.256858 0.000000 0.000000\n-2.628429 4.552572 -0.000000\n0.000000 0.000000 4.322601\nLi I Cl\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Li\n0.333333 0.666666 0.000000 I\n0.000000 0.000000 0.000000 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:08.373625Z",
"structure_string": "Li6 Sb2 S8\n1.0\n-0.000000 7.845351 0.000000\n-5.897448 3.922676 -1.817366\n3.797573 -3.922676 8.324499\nLi Sb S\n6 2 8\ndirect\n0.919198 0.061154 0.631532 Li\n0.651179 0.561154 0.131531 Li\n0.437400 0.580911 0.680364 Li\n0.313031 0.452653 0.882416 Li\n0.662053 0.080911 0.180364 Li\n0.116732 0.952652 0.382415 Li\n0.830247 0.755649 0.720769 Sb\n0.134873 0.255649 0.220769 Sb\n0.011160 0.671032 0.044460 S\n0.660971 0.861568 0.484070 S\n0.232354 0.661774 0.458501 S\n0.435932 0.828555 0.030283 S\n0.564372 0.161775 0.958502 S\n0.765796 0.328555 0.530283 S\n0.362268 0.171033 0.544460 S\n0.961531 0.361568 0.984070 S\n",
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"formula_full": "Li6 Sb2 S8",
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},
{
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"created_at": "2022-09-04T14:37:02.724468Z",
"updated_at": "2022-09-04T14:37:02.724494Z",
"structure_string": "Li2 In1 Cu1 Cl6\n1.0\n6.102968 -0.000000 3.523550\n2.034323 5.753934 3.523550\n-0.000000 -0.000000 7.047101\nLi In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.745374 0.254626 0.254626 Cl\n0.254626 0.254626 0.745374 Cl\n0.254626 0.745373 0.745374 Cl\n0.254626 0.745373 0.254626 Cl\n0.745374 0.254626 0.745374 Cl\n0.745374 0.745373 0.254626 Cl\n",
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"formula_full": "Li2 In1 Cu1 Cl6",
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}
]
}