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{
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{
"id": "jvasp-5575",
"created_at": "2022-09-04T14:38:16.755652Z",
"updated_at": "2022-09-04T14:38:16.755678Z",
"structure_string": "Nb8 Te24 I4\n1.0\n0.000000 9.313847 -0.039329\n13.559543 0.000000 0.000000\n0.000000 -3.753654 -9.015653\nNb Te I\n8 24 4\ndirect\n0.824685 0.992967 0.870585 Nb\n0.175316 0.492967 0.629415 Nb\n0.175315 0.007033 0.129415 Nb\n0.824685 0.507033 0.370585 Nb\n0.475790 0.974977 0.631803 Nb\n0.524211 0.474977 0.868196 Nb\n0.524211 0.025023 0.368197 Nb\n0.475790 0.525023 0.131803 Nb\n0.085116 0.090389 0.838488 Te\n0.914885 0.590388 0.661511 Te\n0.545135 0.068652 0.911300 Te\n0.454866 0.568652 0.588700 Te\n0.454865 0.931348 0.088700 Te\n0.348663 0.855752 0.359023 Te\n0.651338 0.144248 0.640977 Te\n0.348663 0.644248 0.859023 Te\n0.085116 0.409611 0.338488 Te\n0.651338 0.355752 0.140977 Te\n0.545135 0.431348 0.411300 Te\n0.914884 0.909611 0.161512 Te\n0.955823 0.332445 0.532779 Te\n0.955823 0.167555 0.032779 Te\n0.044178 0.832445 0.967220 Te\n0.623403 0.692741 0.274312 Te\n0.376597 0.192741 0.225688 Te\n0.376597 0.307259 0.725688 Te\n0.623403 0.807259 0.774311 Te\n0.758916 0.601962 0.088589 Te\n0.241084 0.101962 0.411411 Te\n0.241084 0.398038 0.911411 Te\n0.758916 0.898038 0.588589 Te\n0.044178 0.667555 0.467220 Te\n0.812977 0.084240 0.345656 I\n0.187024 0.915759 0.654344 I\n0.812977 0.415759 0.845656 I\n0.187024 0.584240 0.154344 I\n",
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{
"id": "jvasp-62342",
"created_at": "2022-09-04T14:35:57.061185Z",
"updated_at": "2022-09-04T14:35:57.061213Z",
"structure_string": "Al6 V6 O24\n1.0\n6.580666 0.004604 0.012325\n-1.547998 7.665167 -0.000196\n-2.716269 -1.578466 8.633418\nAl V O\n6 6 24\ndirect\n0.748741 0.700532 0.408860 Al\n0.251260 0.299467 0.591141 Al\n0.461153 0.884055 0.210604 Al\n0.538847 0.115944 0.789396 Al\n0.962495 0.307847 0.007859 Al\n0.037506 0.692152 0.992142 Al\n0.517334 0.301026 0.125484 V\n0.803431 0.399435 0.655510 V\n0.482666 0.698973 0.874517 V\n0.997393 0.003845 0.745187 V\n0.002607 0.996154 0.254814 V\n0.196569 0.600565 0.344490 V\n0.523195 0.119176 0.216811 O\n0.049764 0.847047 0.851501 O\n0.950236 0.152952 0.148499 O\n0.747990 0.702712 0.967237 O\n0.252010 0.297287 0.032764 O\n0.645238 0.273198 0.975773 O\n0.354762 0.726802 0.024228 O\n0.844412 0.130820 0.826917 O\n0.155588 0.869179 0.173084 O\n0.476805 0.880824 0.783190 O\n0.248888 0.135772 0.736921 O\n0.957606 0.299154 0.572399 O\n0.543742 0.255922 0.638397 O\n0.456258 0.744077 0.361604 O\n0.838842 0.903471 0.566966 O\n0.161158 0.096528 0.433035 O\n0.049126 0.524302 0.142642 O\n0.042395 0.700846 0.427601 O\n0.740252 0.566173 0.565903 O\n0.259749 0.433827 0.434098 O\n0.357238 0.507166 0.745482 O\n0.642762 0.492833 0.254518 O\n0.751112 0.864227 0.263079 O\n0.950874 0.475698 0.857358 O\n",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.08260058436186685,
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"formula_full": "Al6 V6 O24",
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{
"id": "jvasp-103797",
"created_at": "2022-09-04T14:36:43.714585Z",
"updated_at": "2022-09-04T14:36:43.714605Z",
"structure_string": "H16 C18 O2\n1.0\n5.528287 -0.077377 -1.723620\n-1.243341 7.011789 -2.210805\n0.057396 0.023365 8.333612\nH C O\n16 18 2\ndirect\n0.723525 0.563217 0.075177 H\n0.446347 0.859056 0.825319 H\n0.946345 0.859055 0.325319 H\n0.834982 0.556384 0.382060 H\n0.054595 0.858109 0.629539 H\n0.554594 0.858110 0.129539 H\n0.218905 0.405886 0.211403 H\n0.718905 0.405886 0.711404 H\n0.334982 0.556385 0.882060 H\n0.087862 0.098255 0.907567 H\n0.489302 0.302792 0.227673 H\n-0.010699 0.302792 0.727673 H\n0.387564 0.047025 0.523561 H\n0.887565 0.047023 0.023560 H\n0.223525 0.563218 0.575178 H\n0.587860 0.098254 0.407568 H\n0.266357 0.878546 0.245309 C\n0.531506 0.793199 0.727666 C\n0.031505 0.793200 0.227667 C\n0.405755 0.627616 0.586383 C\n0.905753 0.627615 0.086382 C\n0.255474 0.220323 0.365610 C\n0.755474 0.220319 0.865611 C\n0.766358 0.878546 0.745309 C\n0.511865 0.541458 0.458818 C\n0.395288 0.062506 0.397932 C\n0.872171 0.793117 0.618060 C\n0.372170 0.793118 0.118061 C\n0.747859 0.624478 0.477750 C\n0.247858 0.624477 0.977750 C\n0.368599 0.364390 0.300946 C\n0.868602 0.364392 0.800947 C\n0.895289 0.062508 0.897933 C\n0.011865 0.541459 0.958818 C\n0.556643 0.229407 0.890489 O\n0.056641 0.229407 0.390489 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 1.3577032008024708,
"density_atomic": 0.11136040012228451,
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"formula_full": "H16 C18 O2",
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},
{
"id": "jvasp-32013",
"created_at": "2022-09-04T14:38:08.998100Z",
"updated_at": "2022-09-04T14:38:08.998125Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.801061 4.801061 4.363707\n4.801061 -4.801061 4.363707\n4.801061 4.801061 -4.363707\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n-0.000161 -0.000161 -0.000000 Ni\n0.936261 0.943789 0.330968 H\n0.612819 0.605292 0.669031 H\n0.943789 0.612819 0.007527 H\n0.605292 0.936261 0.992473 H\n0.036031 0.028619 0.585608 H\n0.443012 0.450423 0.414391 H\n0.028619 0.443012 0.992588 H\n0.450423 0.036031 0.007412 H\n0.404751 0.616766 0.222088 H\n0.182662 0.404750 0.787984 H\n0.616766 0.394678 0.212016 H\n0.551911 0.198147 0.663595 H\n0.534552 0.888316 0.336405 H\n0.198147 0.534552 0.646236 H\n0.888316 0.551911 0.353764 H\n0.394678 0.182662 0.777912 H\n0.247353 0.074273 0.478127 C\n0.596146 0.769225 0.521873 C\n0.769225 0.247354 0.173080 C\n0.074273 0.596145 0.826920 C\n0.008318 0.284350 0.228953 S\n0.055396 0.779364 0.771046 S\n0.779364 0.008318 0.723968 S\n0.284350 0.055396 0.276032 S\n0.757482 0.410494 0.251453 N\n0.159041 0.506028 0.748547 N\n0.506029 0.757482 0.346986 N\n0.410494 0.159041 0.653013 N\n0.594800 0.060223 0.051442 N\n0.008780 0.543358 0.948558 N\n0.543358 0.594800 0.534578 N\n0.060222 0.008780 0.465422 N\n0.722544 0.722544 0.000000 Cl\n0.288557 0.288557 0.000000 Cl\n",
"nsites": 35,
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"elements": [
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],
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"density_atomic": 0.08699174103918862,
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"volume_molar": 6.922658045534583,
"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
"formula_reduced": "NiH16C4S4(N4Cl)2",
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},
{
"id": "jvasp-98158",
"created_at": "2022-09-04T14:36:19.368073Z",
"updated_at": "2022-09-04T14:36:19.368085Z",
"structure_string": "Fe3 Pb8 F24\n1.0\n9.755077 2.713692 -2.700237\n-9.710386 2.815096 2.738474\n0.010565 0.022971 9.414152\nFe Pb F\n3 8 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.453212 0.540548 0.249665 Fe\n0.546788 0.459452 0.750334 Fe\n0.912730 0.081791 0.565209 Pb\n0.825433 0.176628 0.102224 Pb\n0.174567 0.823372 0.897775 Pb\n0.087270 0.918209 0.434790 Pb\n0.360848 0.625505 0.831548 Pb\n0.725409 0.283714 0.635379 Pb\n0.274591 0.716287 0.364621 Pb\n0.639153 0.374495 0.168451 Pb\n0.232729 0.153289 0.875141 F\n0.947276 0.125222 0.871649 F\n0.052725 0.874778 0.128350 F\n0.607752 0.501664 0.343250 F\n0.392248 0.498337 0.656749 F\n0.598423 0.775329 0.371837 F\n0.401578 0.224671 0.628162 F\n0.278574 0.301676 0.098486 F\n0.721426 0.698324 0.901513 F\n0.767271 0.846711 0.124858 F\n0.887066 0.245400 0.357220 F\n0.308660 0.583893 0.122703 F\n0.155308 0.239305 0.366261 F\n0.844692 0.760695 0.633738 F\n0.691340 0.416107 0.877296 F\n0.516074 0.972792 0.868631 F\n0.926959 0.558577 0.383009 F\n0.073042 0.441423 0.616990 F\n0.430010 0.070184 0.390009 F\n0.569991 0.929816 0.609990 F\n0.984071 0.530833 0.124948 F\n0.015929 0.469167 0.875051 F\n0.112935 0.754600 0.642779 F\n0.483927 0.027208 0.131368 F\n",
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"elements": [
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],
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"density_atomic": 0.06906809175609406,
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},
{
"id": "jvasp-98451",
"created_at": "2022-09-04T14:35:52.821754Z",
"updated_at": "2022-09-04T14:35:52.821778Z",
"structure_string": "K2 Ca4 Si8 O21\n1.0\n6.577964 -0.010227 -1.806857\n-2.675749 6.553493 -0.810068\n0.004990 -0.017896 11.249115\nK Ca Si O\n2 4 8 21\ndirect\n0.741862 0.712417 0.432113 K\n0.258136 0.287581 0.567886 K\n0.657962 0.783587 0.815782 Ca\n0.342037 0.216411 0.184217 Ca\n0.369020 0.733553 0.040028 Ca\n0.630979 0.266445 0.959971 Ca\n0.131051 0.528941 0.255927 Si\n0.868947 0.471058 0.744072 Si\n0.666997 0.202351 0.472032 Si\n0.333002 0.797647 0.527966 Si\n0.172956 0.904127 0.745412 Si\n0.900932 0.758200 0.111128 Si\n0.099066 0.241799 0.888871 Si\n0.827042 0.095872 0.254587 Si\n0.086325 0.460816 0.849846 O\n0.648982 0.407314 0.780404 O\n0.351017 0.592684 0.219595 O\n0.536145 0.318168 0.392945 O\n0.463854 0.681830 0.607054 O\n0.054665 0.281661 0.258000 O\n0.945334 0.718337 0.741999 O\n0.913674 0.539182 0.150153 O\n0.883223 0.889144 0.238483 O\n0.387519 0.912122 0.851820 O\n0.329441 0.310307 0.999533 O\n0.670557 0.689691 0.000466 O\n0.125528 0.877626 0.085035 O\n0.874471 0.122373 0.914964 O\n0.612480 0.087876 0.148179 O\n0.182781 0.878617 0.599498 O\n0.146398 0.652540 0.392974 O\n0.853601 0.347459 0.607025 O\n0.500000 -0.000001 0.500000 O\n0.116776 0.110854 0.761516 O\n0.817217 0.121382 0.400501 O\n",
"nsites": 35,
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"elements": [
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],
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},
{
"id": "jvasp-60915",
"created_at": "2022-09-04T14:35:57.492777Z",
"updated_at": "2022-09-04T14:35:57.492793Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.304910 8.728761 -0.016549\n-4.304910 8.728761 -0.016549\n0.000000 0.899591 4.396837\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.075858 0.610900 0.145538 Ca\n0.389100 0.924142 0.854462 Ca\n0.924142 0.389100 0.854462 Ca\n0.610900 0.075858 0.145538 Ca\n0.000000 0.000000 0.000000 Mg\n0.228260 0.771740 0.500000 B\n0.771740 0.228260 0.500000 B\n0.901144 0.901144 0.614286 B\n0.098856 0.098856 0.385714 B\n0.218387 0.218387 0.318633 H\n0.781613 0.781613 0.681367 H\n0.593853 0.389748 0.211220 H\n0.610252 0.406147 0.788781 H\n0.406147 0.610252 0.788781 H\n0.389748 0.593853 0.211220 H\n0.309545 0.309545 0.746030 C\n0.690455 0.690455 0.253971 C\n0.179788 0.179788 0.186611 O\n0.820212 0.820212 0.813390 O\n0.418795 0.154909 0.649318 O\n0.845091 0.581204 0.350682 O\n0.581204 0.845091 0.350682 O\n0.154909 0.418795 0.649318 O\n0.628315 0.280548 0.326627 O\n0.719452 0.371685 0.673373 O\n0.897827 0.897827 0.303974 O\n0.280548 0.628315 0.326627 O\n0.805816 0.080806 0.718310 O\n0.919194 0.194183 0.281690 O\n0.194183 0.919194 0.281690 O\n0.080806 0.805816 0.718310 O\n0.102173 0.102173 0.696026 O\n0.647933 0.647933 0.048305 O\n0.371685 0.719452 0.673373 O\n0.352067 0.352067 0.951695 O\n",
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],
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},
{
"id": "jvasp-103877",
"created_at": "2022-09-04T14:36:52.316596Z",
"updated_at": "2022-09-04T14:36:52.316613Z",
"structure_string": "Sn1 H18 C10 O6\n1.0\n4.764775 -0.035648 0.676569\n-0.118911 6.205529 1.933976\n-0.069304 0.278991 10.276587\nSn H C O\n1 18 10 6\ndirect\n0.552879 0.590947 0.102814 Sn\n0.966829 0.645879 0.537914 H\n0.693821 0.606186 0.862320 H\n0.003065 0.723732 0.684844 H\n0.275542 0.063707 0.517029 H\n0.910375 0.058651 0.510000 H\n0.966255 0.990725 0.294201 H\n0.304534 0.876170 0.317516 H\n0.419390 0.078547 0.738001 H\n0.829369 0.554113 0.290905 H\n0.289095 0.376826 0.518794 H\n0.636578 0.377427 0.553271 H\n0.528161 0.739959 0.484559 H\n0.489331 0.675758 0.666724 H\n0.085747 0.235370 0.998078 H\n0.754388 0.119799 0.992646 H\n0.935277 0.378741 0.766408 H\n0.918515 0.116954 0.751793 H\n0.459323 0.287723 0.809433 H\n0.979904 0.127709 0.955976 C\n0.031626 0.219303 0.795557 C\n0.397692 0.646769 0.581461 C\n0.419053 0.405565 0.592090 C\n0.344054 0.240246 0.737833 C\n0.107897 0.979623 0.489277 C\n0.101036 0.739235 0.578698 C\n0.308275 0.216914 0.250071 C\n0.092888 0.903555 0.004848 C\n0.165055 0.003583 0.332959 C\n0.171614 0.396498 0.218963 O\n0.528563 0.533833 0.925801 O\n0.673602 0.651654 0.264772 O\n0.965099 0.741851 0.992333 O\n0.330792 0.884351 0.052256 O\n0.572484 0.229945 0.209211 O\n",
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"formula_full": "Sn1 H18 C10 O6",
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},
{
"id": "jvasp-97864",
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