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{
"id": "jvasp-104006",
"created_at": "2022-09-04T14:36:52.971658Z",
"updated_at": "2022-09-04T14:36:52.971673Z",
"structure_string": "Sn2 H16 C8 F4\n1.0\n3.632211 0.031689 -0.319724\n-0.058913 5.213833 -1.044780\n-0.001630 -0.395476 13.516209\nSn H C F\n2 16 8 4\ndirect\n0.995438 0.982337 0.973336 Sn\n0.994601 0.982278 0.473330 Sn\n0.689273 0.537644 0.874371 H\n0.168966 0.495150 0.897421 H\n0.809035 0.745862 0.727484 H\n0.168442 0.495150 0.397434 H\n0.688754 0.537507 0.374303 H\n0.282702 0.701427 0.251522 H\n0.808613 0.745702 0.227437 H\n0.283085 0.701179 0.751456 H\n0.301196 0.426867 0.572282 H\n0.181426 0.218775 0.719185 H\n0.707374 0.263458 0.695226 H\n0.301715 0.427005 0.072348 H\n0.822059 0.469541 0.049251 H\n0.181866 0.218935 0.219231 H\n0.707773 0.263208 0.195162 H\n0.821537 0.469542 0.549263 H\n0.959773 0.614788 0.867265 C\n0.012819 0.620208 0.757108 C\n0.959253 0.614736 0.367247 C\n0.977929 0.344418 0.189565 C\n0.977633 0.344427 0.689566 C\n0.030650 0.349827 0.579405 C\n0.031174 0.349879 0.079422 C\n0.012535 0.620218 0.257109 C\n0.467677 0.099931 0.394396 F\n0.468250 0.099970 0.894397 F\n0.522745 0.864690 0.052276 F\n0.522169 0.864653 0.552275 F\n",
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"formula_full": "Sn2 H16 C8 F4",
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{
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"structure_string": "H12 C12 O4\n1.0\n4.454815 0.007912 -0.823621\n-2.092414 5.316831 -0.423419\n-0.242467 -0.121704 10.195111\nH C O\n12 12 4\ndirect\n0.540024 0.593849 0.906958 H\n0.764398 0.240083 0.514576 H\n0.235601 0.759917 0.485424 H\n0.187567 0.356187 0.581481 H\n0.066021 0.077556 0.369369 H\n0.933978 0.922444 0.630631 H\n0.812432 0.643813 0.418519 H\n0.742718 0.605417 0.660285 H\n0.987629 0.620977 0.105796 H\n0.012370 0.379024 0.894204 H\n0.459975 0.406151 0.093041 H\n0.257281 0.394583 0.339715 H\n0.518048 0.016329 0.223014 C\n0.996143 0.365109 0.498271 C\n0.003856 0.634891 0.501729 C\n0.046307 0.262457 0.366389 C\n0.953692 0.737543 0.633611 C\n0.481951 0.983672 0.776986 C\n0.989999 0.785239 0.058263 C\n0.739571 0.771487 0.949497 C\n0.252652 0.013079 0.108471 C\n0.747347 0.986921 0.891529 C\n0.010000 0.214761 0.941737 C\n0.260428 0.228513 0.050503 C\n0.226207 0.762410 0.748007 O\n0.494316 0.163024 0.716549 O\n0.505683 0.836976 0.283450 O\n0.773793 0.237590 0.251992 O\n",
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{
"id": "jvasp-10534",
"created_at": "2022-09-04T14:36:52.902780Z",
"updated_at": "2022-09-04T14:36:52.902807Z",
"structure_string": "Na8 Sn2 O8\n1.0\n5.899908 -0.002490 0.003239\n2.158771 5.503956 0.010635\n2.879488 0.153537 8.413050\nNa Sn O\n8 2 8\ndirect\n0.254369 0.244130 0.007417 Na\n0.745631 0.755872 0.992582 Na\n0.020314 0.264193 0.434760 Na\n0.979686 0.735808 0.565239 Na\n0.438411 0.248524 0.596044 Na\n0.561589 0.751477 0.403956 Na\n0.112500 0.721372 0.196569 Na\n0.887500 0.278630 0.803430 Na\n0.659561 0.278453 0.234544 Sn\n0.340440 0.721548 0.765455 Sn\n0.123045 0.516109 0.804614 O\n0.876955 0.483893 0.195386 O\n0.799479 0.013265 0.380481 O\n0.200522 0.986737 0.619519 O\n0.321078 0.480699 0.372660 O\n0.678922 0.519302 0.627340 O\n0.350539 0.840550 0.958735 O\n0.649461 0.159451 0.041265 O\n",
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"elements": [
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"density": 3.3391416859697887,
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"volume": 273.18082941335535,
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"formula_full": "Na8 Sn2 O8",
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"spacegroup": 2
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{
"id": "jvasp-42209",
"created_at": "2022-09-04T14:36:53.258751Z",
"updated_at": "2022-09-04T14:36:53.258781Z",
"structure_string": "Rb4 Ta4 O12\n1.0\n5.142297 -0.006880 0.009342\n-0.692752 8.400643 0.039048\n-0.570733 -3.686618 8.129363\nRb Ta O\n4 4 12\ndirect\n0.500000 0.500000 -0.000000 Rb\n0.916542 0.204209 0.596368 Rb\n0.500001 0.500000 0.500000 Rb\n0.083459 0.795790 0.403631 Rb\n0.526109 0.012463 0.812504 Ta\n-0.002937 0.783730 0.854975 Ta\n0.002938 0.216269 0.145025 Ta\n0.473892 0.987536 0.187496 Ta\n0.596568 0.889197 0.320207 O\n0.149762 0.441775 0.230025 O\n0.710448 0.218931 0.271928 O\n0.198905 0.123482 0.295009 O\n0.801096 0.876517 0.704991 O\n0.783994 0.215084 0.955244 O\n0.850240 0.558224 0.769974 O\n0.403434 0.110803 0.679793 O\n0.216008 0.784915 0.044755 O\n0.263930 0.076527 0.989599 O\n0.289553 0.781068 0.728072 O\n0.736071 0.923472 0.010400 O\n",
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"elements": [
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],
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"volume": 351.94742749364696,
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"formula_full": "Rb4 Ta4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 2
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{
"id": "jvasp-3972",
"created_at": "2022-09-04T14:36:53.319544Z",
"updated_at": "2022-09-04T14:36:53.319563Z",
"structure_string": "Pd1 S2 Cl6\n1.0\n4.393363 -0.102256 -0.072886\n-0.370506 6.624165 -0.030336\n-1.074835 -2.029181 7.858940\nPd S Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Pd\n0.316610 0.245978 0.218698 S\n0.683389 0.754021 0.781301 S\n0.735836 0.804610 0.550267 Cl\n0.313791 0.140285 0.837927 Cl\n0.686208 0.859714 0.162072 Cl\n0.084297 0.504336 0.220308 Cl\n0.915703 0.495663 0.779691 Cl\n0.264164 0.195389 0.449732 Cl\n",
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"elements": [
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],
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"volume": 227.56845003053587,
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"formula_full": "Pd1 S2 Cl6",
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"formula_anonymous": "AB2C6",
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},
{
"id": "jvasp-102003",
"created_at": "2022-09-04T14:36:53.395864Z",
"updated_at": "2022-09-04T14:36:53.395884Z",
"structure_string": "H28 C18 O6\n1.0\n5.123639 -0.033102 -0.240263\n-0.480650 6.687884 -0.558554\n-0.008419 0.241520 12.123594\nH C O\n28 18 6\ndirect\n0.001682 0.359155 0.716449 H\n0.119838 0.480112 0.381364 H\n0.880162 0.519888 0.618636 H\n0.546113 0.878480 0.852790 H\n0.388709 0.828796 0.263670 H\n0.611291 0.171203 0.736330 H\n0.714942 0.880938 0.322518 H\n0.285058 0.119062 0.677483 H\n0.821334 0.203157 0.448873 H\n0.178666 0.796843 0.551127 H\n0.562708 0.361277 0.473230 H\n0.437292 0.638722 0.526770 H\n0.559640 0.447547 0.274848 H\n0.440361 0.552453 0.725152 H\n0.453888 0.121520 0.147211 H\n0.992377 0.825875 0.744728 H\n0.198007 0.477167 0.051178 H\n0.801993 0.522833 0.948822 H\n0.777896 0.984355 0.023416 H\n0.222104 0.015645 0.976584 H\n0.594846 0.783487 0.078021 H\n0.405154 0.216513 0.921980 H\n0.917880 0.857067 0.133538 H\n0.082120 0.142933 0.866462 H\n0.875678 0.643186 0.417819 H\n0.124322 0.356814 0.582181 H\n-0.001682 0.640844 0.283551 H\n0.007623 0.174125 0.255272 H\n0.626539 0.058772 0.184898 C\n0.095710 0.650298 0.877418 C\n0.904290 0.349702 0.122582 C\n0.735077 0.912558 0.100081 C\n0.942872 0.546057 0.350408 C\n0.264923 0.087442 0.899919 C\n0.373461 0.941228 0.815102 C\n0.057128 0.453943 0.649592 C\n0.542979 0.948224 0.287032 C\n0.647050 0.263392 0.410742 C\n0.453298 0.089535 0.376152 C\n0.546702 0.910465 0.623848 C\n0.352951 0.736608 0.589258 C\n0.731576 0.380826 0.311120 C\n0.268424 0.619174 0.688880 C\n0.829851 0.234230 0.220711 C\n0.170149 0.765770 0.779289 C\n0.457021 0.051776 0.712969 C\n0.840743 0.601249 0.880863 O\n0.762634 0.933532 0.583700 O\n0.237366 0.066468 0.416300 O\n0.260970 0.602632 0.947318 O\n0.739030 0.397368 0.052682 O\n0.159257 0.398750 0.119137 O\n",
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"formula_full": "H28 C18 O6",
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{
"id": "jvasp-58917",
"created_at": "2022-09-04T14:36:53.794607Z",
"updated_at": "2022-09-04T14:36:53.794631Z",
"structure_string": "Si6 C2 Cl16\n1.0\n8.452984 0.018176 -0.035100\n-1.823454 8.691548 0.141890\n-3.973014 -1.788021 7.901975\nSi C Cl\n6 2 16\ndirect\n0.112358 0.429862 0.604724 Si\n0.887643 0.570139 0.395276 Si\n0.691738 0.203831 0.338527 Si\n0.308263 0.796170 0.661474 Si\n0.982824 0.283897 0.216463 Si\n0.017177 0.716104 0.783538 Si\n0.909827 0.357188 0.377745 C\n0.090174 0.642812 0.622255 C\n0.237824 0.792307 0.020818 Cl\n0.762177 0.207694 0.979183 Cl\n0.899681 0.897410 0.724667 Cl\n0.100320 0.102590 0.275334 Cl\n0.372495 0.786065 0.468345 Cl\n0.627506 0.213936 0.531656 Cl\n0.532669 0.777178 0.870413 Cl\n0.904361 0.685248 0.215059 Cl\n0.283579 0.019079 0.699000 Cl\n0.716421 -0.019078 0.301001 Cl\n0.169668 0.452145 0.193598 Cl\n0.095640 0.314753 0.784941 Cl\n0.643973 0.581929 0.385837 Cl\n0.356028 0.418072 0.614163 Cl\n0.467332 0.222823 0.129588 Cl\n0.830333 0.547856 0.806402 Cl\n",
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{
"id": "jvasp-48138",
"created_at": "2022-09-04T14:36:54.306625Z",
"updated_at": "2022-09-04T14:36:54.306646Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.457162 0.000494 0.010910\n0.122077 5.361783 0.063727\n0.177944 0.564813 7.388173\nMn O F\n6 10 2\ndirect\n0.481254 0.322035 0.160619 Mn\n0.518746 0.677963 0.839381 Mn\n0.499999 -0.000001 0.500000 Mn\n0.984747 0.154753 0.830772 Mn\n-0.000000 0.499999 0.500000 Mn\n0.015252 0.845245 0.169228 Mn\n0.202236 0.122729 0.059156 O\n0.201813 0.793369 0.394999 O\n0.291371 0.623437 0.060900 O\n0.298100 0.292617 0.394588 O\n0.295998 0.957152 0.730612 O\n0.704001 0.042846 0.269388 O\n0.708628 0.376561 0.939100 O\n0.797764 0.877268 0.940844 O\n0.798186 0.206629 0.605001 O\n0.701900 0.707381 0.605412 O\n0.778052 0.544673 0.255249 F\n0.221947 0.455325 0.744751 F\n",
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"formula_full": "Mn6 O10 F2",
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"spacegroup": 2
},
{
"id": "jvasp-10137",
"created_at": "2022-09-04T14:36:54.280694Z",
"updated_at": "2022-09-04T14:36:54.280713Z",
"structure_string": "Na8 Si2 O8\n1.0\n5.594315 -0.000278 0.008525\n2.134039 5.175744 0.010463\n2.658535 0.343276 8.032491\nNa Si O\n8 2 8\ndirect\n0.981735 0.232053 0.062152 Na\n0.454161 0.733103 0.109561 Na\n0.898030 0.767824 0.328553 Na\n0.262790 0.741593 0.517376 Na\n0.737209 0.258407 0.482623 Na\n0.545838 0.266897 0.890438 Na\n0.018264 0.767947 0.937847 Na\n0.101969 0.232176 0.671446 Na\n0.657075 0.776677 0.747454 Si\n0.342924 0.223323 0.252544 Si\n0.349377 0.958884 0.853843 O\n0.792544 0.535256 0.872903 O\n0.207455 0.464744 0.127096 O\n0.847796 0.959955 0.694054 O\n0.152203 0.040045 0.305945 O\n0.650806 0.650112 0.585982 O\n0.650622 0.041115 0.146155 O\n0.349193 0.349887 0.414017 O\n",
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"volume": 232.45231345007008,
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"formula_full": "Na8 Si2 O8",
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{
"id": "jvasp-54718",
"created_at": "2022-09-04T14:36:54.322490Z",
"updated_at": "2022-09-04T14:36:54.322507Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.697273 -0.059734 -0.227990\n1.519214 6.242075 -0.221294\n1.107382 2.712305 6.633444\nMo H O\n2 4 8\ndirect\n0.232213 0.148190 0.792003 Mo\n0.782853 0.839590 0.205502 Mo\n0.485132 0.227552 0.320584 H\n0.529934 0.760235 0.676920 H\n0.228390 0.663239 0.838002 H\n0.786695 0.324540 0.159508 H\n0.261294 0.241081 0.538783 O\n0.753754 0.746694 0.458723 O\n0.260136 0.929251 0.130116 O\n0.754935 0.058532 0.867390 O\n0.122648 0.396926 0.839155 O\n0.892434 0.590857 0.158348 O\n0.372548 0.785635 0.788026 O\n0.642546 0.202140 0.209491 O\n",
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{
"id": "jvasp-48307",
"created_at": "2022-09-04T14:36:54.793863Z",
"updated_at": "2022-09-04T14:36:54.793888Z",
"structure_string": "Li2 Fe1 P4 O12\n1.0\n-5.137428 -0.176338 0.203737\n2.644428 6.774678 -0.350405\n-0.774804 -2.791878 -6.528800\nLi Fe P O\n2 1 4 12\ndirect\n0.942143 0.275908 0.437948 Li\n0.057856 0.724091 0.562051 Li\n0.000000 0.000000 0.000000 Fe\n0.550472 0.205758 0.788538 P\n0.438071 0.578106 0.769932 P\n0.561928 0.421893 0.230067 P\n0.449527 0.794241 0.211461 P\n0.300302 0.011987 0.806065 O\n0.590335 0.659175 0.269783 O\n0.749894 0.727459 0.792958 O\n0.247933 0.561716 0.614697 O\n0.752066 0.438283 0.385302 O\n0.699697 0.988012 0.193934 O\n0.409664 0.340824 0.730215 O\n0.307740 0.640832 0.986640 O\n0.692259 0.359167 0.013358 O\n0.774443 0.170464 0.654647 O\n0.250105 0.272540 0.207041 O\n0.225556 0.829535 0.345351 O\n",
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],
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"formula_full": "Li2 Fe1 P4 O12",
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},
{
"id": "jvasp-104010",
"created_at": "2022-09-04T14:36:55.634023Z",
"updated_at": "2022-09-04T14:36:55.634053Z",
"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",
"nsites": 42,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 2.0029845394374206,
"density_atomic": 0.105165133502906,
"volume": 399.37190778956625,
"volume_molar": 5.72636629594883,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.037359631666667,
"spacegroup": 2
}
]
}