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{
"id": "jvasp-104010",
"created_at": "2022-09-04T14:36:55.634023Z",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.639074 -0.126526 0.019742\n0.765175 6.263458 1.044732\n-0.352551 0.086430 13.710184\nSn H C F\n2 24 12 4\ndirect\n0.260777 0.258116 0.470932 Sn\n0.778902 0.332947 0.976214 Sn\n0.627616 0.372666 0.160161 H\n0.534086 0.613586 0.075866 H\n0.068814 0.680105 0.072760 H\n0.142198 0.459487 0.169428 H\n0.957860 0.169595 0.690500 H\n0.424116 0.333896 0.643024 H\n0.584319 0.079504 0.627605 H\n0.315999 0.749158 0.678535 H\n-0.004561 0.853337 0.609698 H\n0.044310 0.737608 0.837398 H\n0.723750 0.841757 0.768554 H\n0.249362 0.063352 0.773315 H\n0.820502 0.641991 0.279634 H\n0.711709 0.848656 0.178696 H\n0.970969 0.911067 0.374278 H\n0.897659 0.131720 0.277625 H\n0.505715 0.977602 0.371228 H\n0.081921 0.421312 0.756632 H\n0.412183 0.218588 0.286980 H\n0.790429 0.527508 0.673805 H\n0.615732 0.256991 0.804139 H\n0.455422 0.511402 0.819487 H\n0.328195 0.742573 0.268357 H\n0.219411 0.949248 0.167422 H\n0.109663 0.848051 0.681860 C\n0.974814 0.586184 0.136621 C\n0.377865 0.178218 0.626181 C\n0.165878 0.071630 0.696331 C\n0.710514 0.489418 0.102338 C\n0.930093 0.742869 0.765237 C\n0.873897 0.519272 0.750788 C\n0.065027 0.005015 0.310438 C\n0.145727 0.856625 0.236103 C\n0.661908 0.412712 0.820948 C\n0.329273 0.101770 0.344771 C\n0.894176 0.734602 0.210948 C\n0.229720 0.324510 0.974751 F\n0.253515 0.571880 0.444656 F\n0.809973 0.266598 0.472445 F\n0.786138 0.019187 0.002429 F\n",
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{
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"structure_string": "H6 C12 S2 O1\n1.0\n3.975534 0.020716 0.611035\n1.780365 5.793235 0.814270\n0.104842 0.028144 10.203591\nH C S O\n6 12 2 1\ndirect\n0.717367 0.995296 0.436995 H\n0.763140 0.625835 0.840737 H\n0.885263 0.669886 0.580755 H\n0.665056 0.779029 0.214621 H\n0.331626 0.737872 0.436506 H\n0.044010 0.037021 0.212616 H\n0.891922 0.190512 0.262355 C\n0.708379 0.167602 0.389053 C\n0.094251 0.451287 0.071442 C\n0.889604 0.411603 0.199545 C\n0.505809 0.362952 0.455154 C\n0.676863 0.607669 0.264168 C\n0.270547 0.261913 0.979838 C\n0.212862 0.313744 0.840318 C\n0.330700 0.356085 0.591746 C\n0.975354 0.506199 0.782555 C\n0.041466 0.529490 0.643362 C\n0.487036 0.583742 0.387754 C\n0.196452 0.693467 0.025117 S\n0.509540 0.154920 0.718566 S\n0.487910 0.083276 0.023204 O\n",
"nsites": 21,
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{
"id": "jvasp-34817",
"created_at": "2022-09-04T14:37:12.089956Z",
"updated_at": "2022-09-04T14:37:12.089977Z",
"structure_string": "Sr2 Ni1 N6 O12\n1.0\n6.105254 -0.000000 3.524870\n2.035084 5.756088 3.524870\n0.000000 0.000000 7.049740\nSr Ni N O\n2 1 6 12\ndirect\n0.250000 0.250001 0.250000 Sr\n0.749999 0.750001 0.750000 Sr\n0.000000 0.000000 0.000000 Ni\n0.202425 0.202425 0.797575 N\n0.202426 0.797575 0.797574 N\n0.797574 0.202425 0.202427 N\n0.797574 0.202425 0.797575 N\n0.202426 0.797575 0.202426 N\n0.797573 0.797575 0.202426 N\n0.607997 -0.000000 0.999999 O\n-0.000000 -0.000000 0.607998 O\n0.607997 -0.000000 0.392003 O\n0.392002 0.000000 0.000001 O\n0.392004 0.607997 0.000000 O\n0.999998 0.392003 0.607997 O\n-0.000000 0.607997 0.392004 O\n0.999998 0.392003 0.000001 O\n0.392002 -0.000000 0.607997 O\n0.607996 0.392003 0.000000 O\n-0.000000 -0.000000 0.392003 O\n-0.000000 0.607997 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:13.926930Z",
"updated_at": "2022-09-04T14:37:13.926954Z",
"structure_string": "Sr1 H12 Cl2 O6\n1.0\n3.967803 -6.872437 -0.000000\n3.967803 6.872437 0.000000\n0.000000 -0.000000 4.053107\nSr H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.551116 0.900850 0.898177 H\n0.099149 0.650266 0.898177 H\n0.448883 0.349733 0.101824 H\n0.650266 0.099149 0.101824 H\n0.900850 0.551116 0.101824 H\n0.349733 0.448883 0.898177 H\n0.114219 0.357340 0.482199 H\n0.243120 0.885780 0.482199 H\n0.756879 0.642659 0.517802 H\n0.357340 0.114219 0.517802 H\n0.885780 0.243120 0.517802 H\n0.642659 0.756879 0.482199 H\n0.666667 0.333332 0.421264 Cl\n0.333332 0.666667 0.578737 Cl\n-0.000000 0.674062 0.000000 O\n0.224595 -0.000000 0.500000 O\n-0.000000 0.224595 0.500000 O\n0.775405 0.775405 0.500000 O\n0.674062 -0.000000 0.000000 O\n0.325937 0.325937 0.000000 O\n",
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},
{
"id": "jvasp-101974",
"created_at": "2022-09-04T14:37:56.116145Z",
"updated_at": "2022-09-04T14:37:56.116165Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.210319 -0.131787 -0.002001\n-2.111169 4.316970 -0.001730\n0.008685 0.009265 19.706980\nSn H C F\n2 24 12 4\ndirect\n0.094879 0.017716 0.526459 Sn\n0.514091 0.913513 0.026446 Sn\n0.165281 0.682063 0.910619 H\n0.481120 0.540567 0.926554 H\n0.988156 0.079062 0.891264 H\n0.665582 0.201176 0.870212 H\n0.620767 0.852205 0.391251 H\n0.443647 0.249178 0.410651 H\n0.127806 0.390662 0.426599 H\n0.213744 0.167646 0.283924 H\n0.892240 0.290821 0.305662 H\n0.716715 0.640432 0.247247 H\n0.395216 0.763618 0.268982 H\n-0.056680 0.730057 0.370201 H\n0.395227 0.763600 0.783898 H\n0.716746 0.640449 0.805639 H\n0.620803 0.852189 0.661647 H\n-0.056615 0.730079 0.682700 H\n0.127831 0.390671 0.626347 H\n0.988219 0.079056 0.161660 H\n0.443680 0.249190 0.642288 H\n0.665672 0.201214 0.182707 H\n0.165336 0.682102 0.142256 H\n0.481164 0.540600 0.126313 H\n0.892226 0.290823 0.747268 H\n0.213751 0.167679 0.769010 H\n0.935310 0.080886 0.302240 C\n0.709672 0.991925 0.873268 C\n0.161819 0.177346 0.423408 C\n0.899255 0.939320 0.373270 C\n0.447110 0.753886 0.923384 C\n0.673655 0.850374 0.250670 C\n0.709726 0.991944 0.179638 C\n0.899293 0.939332 0.679641 C\n0.935319 0.080897 0.750681 C\n0.447162 0.753921 0.129499 C\n0.161850 0.177358 0.629521 C\n0.673654 0.850374 0.802228 C\n0.081940 0.030782 0.026445 F\n0.527028 0.900453 0.526442 F\n0.830239 0.538261 0.526464 F\n0.778751 0.392977 0.026446 F\n",
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{
"id": "jvasp-101975",
"created_at": "2022-09-04T14:37:50.478303Z",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.258250 0.055769 -0.211701\n-1.729121 4.304232 -0.091547\n0.194417 -0.015877 19.019004\nSn H C F\n2 24 12 4\ndirect\n0.920785 0.984456 0.476282 Sn\n0.383484 0.829000 0.960756 Sn\n0.519507 0.614505 0.082416 H\n0.078987 0.479804 0.061731 H\n0.079259 0.014568 0.099005 H\n0.508144 0.128267 0.125805 H\n0.365388 0.185292 0.673014 H\n0.282384 0.407925 0.565524 H\n0.868061 0.272812 0.595700 H\n0.711828 0.638442 0.637857 H\n0.755037 0.941966 0.699315 H\n0.777595 0.440297 0.749705 H\n0.172214 0.525680 0.713156 H\n0.317878 0.883429 0.611224 H\n0.364560 0.700861 0.212156 H\n0.936067 0.587588 0.184647 H\n0.223562 0.796734 0.337894 H\n0.794534 0.682959 0.311200 H\n0.783504 0.196979 0.354404 H\n-0.008004 0.935688 0.821414 H\n0.224092 0.331908 0.374917 H\n0.394896 0.022966 0.788482 H\n0.452333 0.553830 0.840930 H\n0.026961 0.423425 0.864726 H\n0.366245 0.223314 0.252157 H\n0.937670 0.109830 0.224714 H\n0.892068 0.805976 0.675724 C\n0.271241 0.926349 0.119425 C\n0.073181 0.200718 0.579530 C\n0.182459 0.019090 0.635252 C\n0.309169 0.687287 0.067266 C\n0.000468 0.632745 0.733855 C\n0.165093 0.830055 0.800774 C\n0.031486 0.884860 0.317481 C\n0.129408 0.020955 0.245348 C\n0.248051 0.630509 0.855838 C\n0.993913 0.124307 0.369582 C\n0.172948 0.789864 0.191510 C\n0.911767 0.930241 0.960302 F\n0.392889 0.882673 0.476744 F\n0.750091 0.515593 0.476317 F\n0.554993 0.297879 0.960952 F\n",
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{
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"created_at": "2022-09-04T14:36:48.977277Z",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.298146 -0.084899 0.184445\n1.841660 4.274635 0.420405\n-0.146680 0.136543 18.727665\nSn H C F\n2 24 12 4\ndirect\n0.064248 0.808992 0.528776 Sn\n0.201100 0.002520 0.024003 Sn\n0.523154 0.121310 0.906698 H\n0.087872 0.348805 0.906793 H\n0.014592 0.822797 0.879524 H\n0.434689 0.705779 0.851147 H\n0.369062 0.268852 0.422814 H\n0.851562 0.782706 0.400139 H\n0.132627 0.980064 0.392689 H\n0.118095 0.400177 0.301513 H\n0.559765 0.225203 0.296343 H\n0.146590 0.926233 0.274500 H\n0.587559 0.753419 0.269095 H\n0.626308 0.477620 0.401930 H\n0.267924 0.203365 0.766889 H\n0.856201 0.312160 0.800570 H\n0.459787 0.554922 0.728833 H\n0.434586 0.864183 0.665329 H\n0.985605 0.493349 0.649036 H\n0.090662 0.639510 0.172349 H\n0.407757 0.355832 0.618471 H\n0.530740 0.473256 0.163846 H\n0.558393 -0.000895 0.137363 H\n0.120581 0.179406 0.153326 H\n0.843523 0.810879 0.754238 H\n0.820245 0.119030 0.690102 H\n0.351608 0.437465 0.310629 C\n0.206195 0.912043 0.858916 C\n0.102240 0.766965 0.415176 C\n0.378583 0.474393 0.390743 C\n0.274263 0.109586 0.912317 C\n0.354889 0.713864 0.260519 C\n0.322765 0.679167 0.180763 C\n0.290052 0.730524 0.689673 C\n0.988366 0.944732 0.729654 C\n0.318758 0.968992 0.135660 C\n0.195673 0.562560 0.632999 C\n0.080226 0.109548 0.787761 C\n0.698578 0.251852 0.026914 F\n0.887517 0.276117 0.532945 F\n0.535030 0.904469 0.530667 F\n0.051485 0.632734 0.022034 F\n",
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{
"id": "jvasp-55342",
"created_at": "2022-09-04T14:36:53.601602Z",
"updated_at": "2022-09-04T14:36:53.601625Z",
"structure_string": "Ba2 Mn1 B6 O12\n1.0\n6.120528 -0.029108 3.317884\n1.962292 5.797510 3.317884\n-0.040788 -0.029108 6.961864\nBa Mn B O\n2 1 6 12\ndirect\n0.212207 0.212207 0.212207 Ba\n0.787793 0.787793 0.787792 Ba\n0.000000 0.000000 0.000000 Mn\n0.757097 0.641003 0.365124 B\n0.634875 0.242902 0.358996 B\n0.641003 0.365125 0.757096 B\n0.358997 0.634875 0.242902 B\n0.242903 0.358997 0.634874 B\n0.365125 0.757097 0.641002 B\n0.426289 0.538837 0.802411 O\n0.461162 0.197588 0.573710 O\n0.197588 0.573710 0.461162 O\n0.678540 0.159099 0.914830 O\n0.159099 0.914831 0.678540 O\n0.321459 0.840900 0.085169 O\n0.085169 0.321459 0.840900 O\n0.840900 0.085169 0.321459 O\n0.802412 0.426289 0.538837 O\n0.573710 0.461162 0.197588 O\n0.538838 0.802411 0.426289 O\n0.914831 0.678540 0.159099 O\n",
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{
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"created_at": "2022-09-04T14:38:07.580599Z",
"updated_at": "2022-09-04T14:38:07.580610Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.555196 0.031289 2.750540\n1.166300 5.431475 2.750540\n0.071257 0.057912 6.484143\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199152 0.582109 0.280543 H\n0.417890 0.800848 0.719456 H\n0.800850 0.417890 0.719455 H\n0.674744 0.210090 0.767144 H\n0.789910 0.325258 0.232855 H\n0.731882 0.731880 0.841974 H\n0.210091 0.674741 0.767144 H\n0.181086 0.181086 0.452747 H\n0.818915 0.818915 0.547252 H\n0.268121 0.268119 0.158024 H\n0.325259 0.789909 0.232854 H\n0.582111 0.199151 0.280543 H\n0.276199 0.276198 0.826855 Cl\n0.723803 0.723801 0.173145 Cl\n0.715624 0.715621 0.704044 O\n0.284378 0.284376 0.295957 O\n0.834062 0.239093 0.739219 O\n0.760908 0.165939 0.260779 O\n0.239094 0.834060 0.739220 O\n0.165940 0.760906 0.260779 O\n",
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{
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