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{
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{
"id": "jvasp-94370",
"created_at": "2022-09-04T14:36:20.380894Z",
"updated_at": "2022-09-04T14:36:20.380924Z",
"structure_string": "Sr1 Mg5\n1.0\n3.425372 0.000000 0.000000\n-1.712686 2.966459 -0.000000\n0.000000 -0.000000 15.997440\nSr Mg\n1 5\ndirect\n0.666666 0.333333 0.000000 Sr\n0.000000 0.000000 0.812429 Mg\n0.666666 0.333333 0.655776 Mg\n0.000000 0.000000 0.500000 Mg\n0.666666 0.333333 0.344224 Mg\n0.000000 0.000000 0.187571 Mg\n",
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{
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"structure_string": "Mg3 N1\n1.0\n4.197398 0.363250 -0.665749\n2.615148 -5.601776 -0.214735\n-0.263439 -1.854677 -2.657191\nMg N\n3 1\ndirect\n0.131218 0.061018 0.004471 Mg\n0.487533 0.348423 0.225366 Mg\n0.843824 0.635948 0.446179 Mg\n-0.012461 0.348469 0.225351 N\n",
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{
"id": "jvasp-36522",
"created_at": "2022-09-04T14:37:32.657347Z",
"updated_at": "2022-09-04T14:37:32.657361Z",
"structure_string": "C3 N1\n1.0\n3.388232 0.000000 0.000000\n0.000000 3.388232 0.000000\n-0.000000 0.000000 3.388232\nC N\n3 1\ndirect\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.000000 0.000000 N\n",
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{
"id": "jvasp-111603",
"created_at": "2022-09-04T14:38:37.094854Z",
"updated_at": "2022-09-04T14:38:37.094876Z",
"structure_string": "Mg8 Si4\n1.0\n4.204488 -0.000000 0.000000\n-0.000000 7.053916 0.000000\n0.000000 0.000000 8.040913\nMg Si\n8 4\ndirect\n0.250000 0.032577 0.836075 Mg\n0.250000 0.532578 0.663925 Mg\n0.750000 0.967423 0.163925 Mg\n0.750000 0.467423 0.336075 Mg\n0.250000 0.139019 0.439146 Mg\n0.250000 0.639019 0.060854 Mg\n0.750000 0.860981 0.560853 Mg\n0.750000 0.360981 0.939146 Mg\n0.250000 0.253301 0.125792 Si\n0.250000 0.753301 0.374208 Si\n0.750000 0.746700 0.874208 Si\n0.750000 0.246700 0.625791 Si\n",
"nsites": 12,
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"density": 2.136142436076543,
"density_atomic": 0.05031905563393349,
"volume": 238.47824345708906,
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{
"id": "jvasp-123904",
"created_at": "2022-09-04T14:38:55.508046Z",
"updated_at": "2022-09-04T14:38:55.508073Z",
"structure_string": "Mg1 B1\n1.0\n1.496642 -2.592262 0.000000\n1.496642 2.592262 0.000000\n-0.000000 0.000000 3.519037\nMg B\n1 1\ndirect\n0.333333 0.666666 0.250000 Mg\n0.666666 0.333333 0.750001 B\n",
"nsites": 2,
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{
"id": "jvasp-103918",
"created_at": "2022-09-04T14:36:40.889347Z",
"updated_at": "2022-09-04T14:36:40.889378Z",
"structure_string": "Zn1 H8 C6 O4\n1.0\n4.022180 -0.029251 0.630223\n1.945798 4.049325 0.650372\n-0.230859 -0.229248 9.914951\nZn H C O\n1 8 6 4\ndirect\n0.243229 0.085911 0.213176 Zn\n0.588322 0.225457 0.362519 H\n0.080216 0.240197 0.543389 H\n0.457847 0.748575 0.641383 H\n0.885724 0.300946 0.791176 H\n0.372108 0.777598 0.908183 H\n0.639241 -0.005479 0.890385 H\n0.736422 0.959713 0.627903 H\n0.173168 0.500147 0.778822 H\n0.806469 0.590001 0.036610 C\n0.658854 0.743888 0.901070 C\n0.884202 0.545587 0.779454 C\n0.101769 0.618190 0.409462 C\n0.985620 0.504827 0.528047 C\n0.744753 0.712283 0.641544 C\n0.027092 0.284396 0.041772 O\n0.001641 0.929690 0.365347 O\n0.364220 0.390345 0.316606 O\n0.724425 0.756354 0.141415 O\n",
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],
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"density_atomic": 0.11659133316636458,
"volume": 162.96237022085367,
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"formula_full": "Zn1 H8 C6 O4",
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"spacegroup": 1
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{
"id": "jvasp-57434",
"created_at": "2022-09-04T14:37:08.414932Z",
"updated_at": "2022-09-04T14:37:08.414951Z",
"structure_string": "Si8 O16\n1.0\n5.748884 0.070715 0.000000\n-0.529226 5.724909 0.000000\n0.000000 0.000000 11.345948\nSi O\n8 16\ndirect\n0.510968 0.383115 0.871046 Si\n0.616884 0.489031 0.371046 Si\n0.989031 0.116884 0.871046 Si\n0.010968 0.883116 0.128954 Si\n0.883115 0.010967 0.371046 Si\n0.489031 0.616884 0.128954 Si\n0.116884 0.989032 0.628954 Si\n0.383115 0.510968 0.628954 Si\n0.250000 0.250000 0.637540 O\n0.749999 0.749999 0.362460 O\n0.458862 0.458863 0.250000 O\n0.000000 0.000000 0.000000 O\n0.499999 0.500000 0.000000 O\n0.041137 0.041137 0.250000 O\n0.749999 0.749999 0.137540 O\n0.499999 0.500000 0.500000 O\n0.749999 0.249999 0.373278 O\n0.958862 0.958862 0.750000 O\n0.249999 0.750000 0.626723 O\n0.250000 0.250000 0.862460 O\n0.749999 0.249999 0.873278 O\n0.541136 0.541137 0.750000 O\n0.249999 0.750000 0.126723 O\n0.000000 0.000000 0.500000 O\n",
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"density_atomic": 0.06419848237452072,
"volume": 373.8406129289621,
"volume_molar": 9.380503303595358,
"formula_full": "Si8 O16",
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"spacegroup": 68
},
{
"id": "jvasp-112116",
"created_at": "2022-09-04T14:38:43.064504Z",
"updated_at": "2022-09-04T14:38:43.064525Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.057142 0.196317 0.482377\n1.391549 4.532208 -0.212011\n-0.359528 0.282863 12.759564\nCd H C O\n1 14 9 4\ndirect\n0.493375 0.269030 0.177079 Cd\n0.121124 0.652768 0.537090 H\n0.260485 0.043001 0.841627 H\n0.857174 0.029099 0.897390 H\n0.054587 0.100713 0.660082 H\n0.644127 0.095093 0.713163 H\n0.715554 0.643794 0.592821 H\n0.825645 0.163162 0.472490 H\n0.547240 0.506455 0.899244 H\n0.145418 0.531245 0.966147 H\n0.338303 0.586484 0.721805 H\n0.928025 0.580241 0.774823 H\n0.518932 0.671814 0.421798 H\n0.366528 0.026968 0.367743 H\n0.426463 0.167046 0.538173 H\n0.394635 0.810359 0.033451 C\n0.301533 0.668195 0.937745 C\n0.115941 0.888694 0.859903 C\n0.078276 0.731278 0.757435 C\n0.675134 0.017624 0.497162 C\n0.863660 0.795962 0.574527 C\n0.589758 0.866703 0.399147 C\n0.891021 0.764317 0.312803 C\n0.903804 0.950084 0.677342 C\n0.280156 0.096073 0.045966 O\n0.102350 0.496460 0.313415 O\n0.932704 0.945114 0.244971 O\n0.591643 0.648358 0.096336 O\n",
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],
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"formula_full": "Cd1 H14 C9 O4",
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{
"id": "jvasp-32877",
"created_at": "2022-09-04T14:37:55.833085Z",
"updated_at": "2022-09-04T14:37:55.833104Z",
"structure_string": "Ni4 H16 C8 S16 N8\n1.0\n7.032317 0.041532 0.000000\n0.006073 8.448827 0.000000\n0.000000 0.000000 12.732671\nNi H C S N\n4 16 8 16 8\ndirect\n0.861224 0.975495 0.873391 Ni\n0.638776 0.524505 0.373391 Ni\n0.138776 0.024505 0.126609 Ni\n0.361224 0.475495 0.626608 Ni\n0.514194 0.883351 0.853347 H\n0.309650 0.446884 0.912742 H\n0.014194 0.383351 0.646653 H\n0.190350 0.053116 0.412742 H\n0.682876 0.042878 0.487584 H\n0.866224 0.484305 0.736120 H\n0.633777 0.015695 0.236120 H\n0.182875 0.542879 0.012416 H\n0.809651 0.946884 0.587258 H\n0.985806 0.616649 0.353347 H\n0.485806 0.116649 0.146653 H\n0.817125 0.457122 0.987584 H\n0.690349 0.553116 0.087258 H\n0.317124 0.957122 0.512416 H\n0.133776 0.515695 0.263880 H\n0.366223 0.984306 0.763880 H\n0.604021 0.254125 0.261776 C\n0.191726 0.300869 0.025043 C\n0.395979 0.745875 0.738224 C\n0.808274 0.699131 0.974957 C\n0.691726 0.800869 0.474957 C\n0.104020 0.754126 0.238224 C\n0.308274 0.199131 0.525043 C\n0.895980 0.245874 0.761776 C\n0.282578 0.121500 0.985940 S\n0.782578 0.621500 0.514060 S\n0.506679 0.434498 0.228217 S\n0.051523 0.275922 0.133761 S\n0.448477 0.224078 0.633761 S\n0.493321 0.565502 0.771783 S\n0.993322 0.065503 0.728217 S\n0.948477 0.724078 0.866239 S\n0.258883 0.724588 0.627755 S\n0.217422 0.378500 0.485940 S\n0.717422 0.878500 0.014060 S\n0.006678 0.934498 0.271783 S\n0.741117 0.275412 0.372245 S\n0.241116 0.775413 0.127755 S\n0.758884 0.224587 0.872245 S\n0.551523 0.775922 0.366239 S\n0.575433 0.120564 0.210557 N\n0.225271 0.438012 0.978495 N\n0.075432 0.620565 0.289443 N\n0.924568 0.379435 0.710557 N\n0.274729 0.061988 0.478495 N\n0.424567 0.879436 0.789443 N\n0.725271 0.938012 0.521505 N\n0.774729 0.561988 0.021505 N\n",
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{
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"created_at": "2022-09-04T14:38:52.681476Z",
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"structure_string": "H1 Cl2\n1.0\n3.644531 0.000000 0.114280\n0.000000 2.640486 0.000000\n0.249253 0.000000 5.823836\nH Cl\n1 2\ndirect\n0.466746 0.000000 0.133325 H\n-0.312704 0.000000 -0.107895 Cl\n0.245957 0.000000 0.374570 Cl\n",
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},
{
"id": "jvasp-59767",
"created_at": "2022-09-04T14:38:28.384806Z",
"updated_at": "2022-09-04T14:38:28.384836Z",
"structure_string": "Fe1 Cu2 C6 N6\n1.0\n6.235810 -0.000000 3.600247\n2.078603 5.879177 3.600247\n0.000000 -0.000000 7.200493\nFe Cu C N\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Cu\n0.185336 0.814663 0.185337 C\n0.814663 0.185337 0.814663 C\n0.185336 0.814663 0.814663 C\n0.814663 0.185337 0.185337 C\n0.185337 0.185337 0.814663 C\n0.814663 0.814663 0.185338 C\n0.300247 0.699753 0.699753 N\n0.699753 0.300247 0.699753 N\n0.300247 0.699753 0.300247 N\n0.699753 0.300247 0.300247 N\n0.300247 0.300247 0.699753 N\n0.699753 0.699753 0.300248 N\n",
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],
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{
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"created_at": "2022-09-04T14:38:28.052773Z",
"updated_at": "2022-09-04T14:38:28.052799Z",
"structure_string": "Si4\n1.0\n0.000000 -0.000000 -3.881236\n-3.356981 -3.356981 -1.940618\n-3.356981 3.356981 -1.940618\nSi\n4\ndirect\n0.178863 0.642275 0.000000 Si\n0.821139 0.357725 0.000000 Si\n0.821139 0.000000 0.357725 Si\n0.178863 0.000000 0.642275 Si\n",
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]
}