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{
"id": "jvasp-116895",
"created_at": "2022-09-04T14:38:45.013333Z",
"updated_at": "2022-09-04T14:38:45.013367Z",
"structure_string": "Li4 Fe2 F10\n1.0\n5.049605 -0.170681 -0.085306\n-2.578332 4.496334 -1.673614\n0.292723 0.130131 7.144664\nLi Fe F\n4 2 10\ndirect\n0.497919 0.997538 0.499730 Li\n0.147834 0.301273 0.190431 Li\n0.848160 0.693870 0.809002 Li\n0.497976 -0.002480 -0.000282 Li\n0.897896 0.784081 0.293031 Fe\n0.097980 0.210999 0.706385 Fe\n0.562921 0.406722 0.160941 F\n0.867653 0.364264 0.650040 F\n0.239843 0.179420 0.450274 F\n0.128183 0.630789 0.349403 F\n0.293611 0.015771 0.750058 F\n0.756005 0.815660 0.549133 F\n0.924903 0.173207 0.935362 F\n0.071049 0.821885 0.064084 F\n0.433007 0.588348 0.838453 F\n0.702245 0.979284 0.249346 F\n",
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{
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"structure_string": "H20 C12\n1.0\n4.960889 0.017394 1.333263\n1.045104 5.628126 2.002003\n-0.022755 0.038126 8.250153\nH C\n20 12\ndirect\n0.819574 0.911901 0.444015 H\n0.830010 0.515207 0.826609 H\n0.169988 0.484794 0.173390 H\n0.917188 0.772427 0.662707 H\n0.082810 0.227573 0.337292 H\n0.586894 0.382226 0.322608 H\n0.215069 0.635030 0.884262 H\n0.784929 0.364970 0.115737 H\n0.211164 0.198464 0.974976 H\n0.788834 0.801537 0.025024 H\n0.413104 0.617774 0.677391 H\n0.447470 0.752917 0.092090 H\n0.570089 0.211195 0.612787 H\n0.429909 0.788806 0.387212 H\n0.478583 0.952654 0.776875 H\n0.521416 0.047347 0.223124 H\n0.988470 0.105547 0.763533 H\n0.011528 0.894454 0.236466 H\n0.180424 0.088100 0.555984 H\n0.552528 0.247084 0.907909 H\n0.254535 0.540421 0.784815 C\n0.745464 0.459579 0.215184 C\n0.361797 0.274739 0.860280 C\n0.638201 0.725261 0.139719 C\n0.407715 0.144618 0.722294 C\n0.029202 0.448263 0.581275 C\n0.142763 0.185622 0.652681 C\n0.857235 0.814379 0.347318 C\n0.970797 0.551738 0.418724 C\n0.009689 0.418746 0.285462 C\n0.592283 0.855383 0.277705 C\n0.990309 0.581254 0.714537 C\n",
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{
"id": "jvasp-113466",
"created_at": "2022-09-04T14:38:45.010795Z",
"updated_at": "2022-09-04T14:38:45.010824Z",
"structure_string": "S2 N1\n1.0\n3.767275 0.000000 -0.056192\n0.000000 3.213491 0.000000\n-0.166363 0.000000 4.988994\nS N\n2 1\ndirect\n-0.408077 0.000000 -0.138238 S\n0.008033 0.000000 0.404922 S\n0.800046 0.000000 0.133316 N\n",
"nsites": 3,
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"elements": [
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"density": 2.1493286817357458,
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"volume": 60.367241170588215,
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"formula_full": "S2 N1",
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"spacegroup": 10
},
{
"id": "jvasp-113179",
"created_at": "2022-09-04T14:38:45.004921Z",
"updated_at": "2022-09-04T14:38:45.004947Z",
"structure_string": "Ba2 Mn6 O12\n1.0\n3.887730 0.000006 -0.741747\n-0.146846 5.622019 -0.769495\n0.003657 0.009122 10.577913\nBa Mn O\n2 6 12\ndirect\n0.069857 0.285061 0.139697 Ba\n0.930142 0.714942 0.860301 Ba\n0.563378 0.781879 0.126747 Mn\n0.436621 0.218123 0.873252 Mn\n0.706648 0.853595 0.413261 Mn\n0.293352 0.146404 0.586738 Mn\n0.293337 0.647633 0.586719 Mn\n0.706662 0.352366 0.413281 Mn\n0.775478 0.639556 0.550978 O\n0.224521 0.360442 0.449020 O\n0.934168 0.217446 0.868370 O\n0.065831 0.782556 0.131629 O\n0.355488 0.933391 0.711038 O\n0.499999 0.500002 -0.000000 O\n0.354848 0.423902 0.709751 O\n0.645152 0.576099 0.290250 O\n0.773690 0.135557 0.547389 O\n0.500000 0.000002 -0.000000 O\n0.644513 0.066608 0.288962 O\n0.226309 0.864442 0.452609 O\n",
"nsites": 20,
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"elements": [
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"density": 5.717972168633781,
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"volume": 231.2438435338833,
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{
"id": "jvasp-115177",
"created_at": "2022-09-04T14:38:45.004705Z",
"updated_at": "2022-09-04T14:38:45.004740Z",
"structure_string": "Li1 Au2\n1.0\n4.187833 0.000000 0.000000\n0.000000 2.720522 0.000000\n0.000000 0.000000 5.527585\nLi Au\n1 2\ndirect\n0.466645 0.000000 0.000000 Li\n-0.033323 0.000000 0.743588 Au\n-0.033323 0.000000 0.256413 Au\n",
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{
"id": "jvasp-112170",
"created_at": "2022-09-04T14:38:45.004118Z",
"updated_at": "2022-09-04T14:38:45.004146Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.737377 -0.074381 -0.218617\n-0.785671 4.245236 -0.288727\n0.121196 -0.001381 8.778504\nCd H C O\n1 6 5 4\ndirect\n0.110468 0.466000 0.758519 Cd\n0.647119 0.719978 0.432276 H\n0.196448 0.715151 0.370139 H\n0.868064 0.209487 0.296904 H\n0.795293 0.662951 0.159041 H\n0.415293 0.218385 0.234957 H\n0.348451 0.668827 0.101753 H\n0.422157 0.069244 0.546385 C\n0.460476 0.875004 0.400944 C\n0.598314 0.060158 0.265547 C\n0.615260 0.825636 0.129173 C\n0.752803 0.950394 0.981201 C\n0.181180 0.959375 0.638275 O\n0.620149 0.345459 0.575060 O\n0.959189 0.220543 0.981513 O\n0.667860 0.760068 0.859304 O\n",
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"density_atomic": 0.11520695141856302,
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"formula_full": "Cd1 H6 C5 O4",
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{
"id": "jvasp-118483",
"created_at": "2022-09-04T14:38:45.000173Z",
"updated_at": "2022-09-04T14:38:45.000199Z",
"structure_string": "Sc1 H1 O1\n1.0\n3.138817 0.980458 0.000000\n1.665436 5.611624 0.000000\n0.000000 0.000000 3.127195\nSc H O\n1 1 1\ndirect\n0.144920 0.307481 0.000000 Sc\n0.093505 -0.143070 0.000000 H\n-0.111860 0.062292 0.000000 O\n",
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},
{
"id": "jvasp-115176",
"created_at": "2022-09-04T14:38:44.999811Z",
"updated_at": "2022-09-04T14:38:44.999835Z",
"structure_string": "La1 Se1\n1.0\n4.103661 1.360948 0.015617\n-2.749061 -5.428868 -0.460018\n-1.462782 -2.413800 -3.264674\nLa Se\n1 1\ndirect\n0.689460 0.153904 0.067995 La\n0.689438 0.653924 0.067931 Se\n",
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{
"id": "jvasp-113076",
"created_at": "2022-09-04T14:38:44.993954Z",
"updated_at": "2022-09-04T14:38:44.993976Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n6.349267 0.012582 1.418645\n0.296288 6.342362 1.418645\n-0.017223 -0.016470 5.281143\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.300250 0.699750 0.499999 Na\n0.696305 0.303695 -0.000001 Ca\n0.910882 0.089118 0.499999 Mg\n0.096572 0.903428 -0.000001 Al\n0.806401 0.621289 0.472014 Si\n0.378711 0.193600 0.527984 Si\n0.195047 0.385482 0.016755 Si\n0.614519 0.804953 0.983242 Si\n0.375405 0.340822 0.752426 O\n0.659179 0.624596 0.247572 O\n0.806376 0.966586 0.903159 O\n0.033413 0.193625 0.096838 O\n0.193026 0.026401 0.637418 O\n0.614230 0.103909 0.435501 O\n0.375826 0.896885 0.057948 O\n0.103115 0.624174 0.942049 O\n0.333061 0.361994 0.252976 O\n0.896092 0.385771 0.564497 O\n0.973600 0.806974 0.362579 O\n0.638007 0.666939 0.747021 O\n",
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{
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"created_at": "2022-09-04T14:38:44.985598Z",
"updated_at": "2022-09-04T14:38:44.985631Z",
"structure_string": "In2 I2\n1.0\n9.557111 -1.155059 -0.963453\n3.203187 -3.578397 0.147243\n2.576026 5.290367 -6.066493\nIn I\n2 2\ndirect\n0.887979 0.009941 0.029810 In\n0.976147 0.627008 0.529370 In\n0.469447 0.387686 0.529687 I\n0.394621 0.249392 0.029528 I\n",
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{
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"created_at": "2022-09-04T14:38:44.984273Z",
"updated_at": "2022-09-04T14:38:44.984308Z",
"structure_string": "Ba1 Sb1 F2\n1.0\n3.676035 0.000000 0.000000\n0.000000 3.676035 -0.000000\n0.000000 0.000000 6.974798\nBa Sb F\n1 1 2\ndirect\n0.500000 0.500000 0.489329 Ba\n0.000000 0.000000 0.932884 Sb\n0.000000 0.000000 0.445547 F\n0.500000 0.500000 0.142241 F\n",
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{
"id": "jvasp-113459",
"created_at": "2022-09-04T14:38:44.982104Z",
"updated_at": "2022-09-04T14:38:44.982134Z",
"structure_string": "Ba1 Ca2 N2\n1.0\n4.063897 -0.000000 -0.000000\n-2.031949 3.519438 -0.000000\n-0.000000 -0.000000 7.008402\nBa Ca N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333334 0.666667 0.862085 Ca\n0.666667 0.333334 0.137914 Ca\n0.333334 0.666667 0.226383 N\n0.666667 0.333334 0.773616 N\n",
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}