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{
"id": "jvasp-104155",
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"structure_string": "H8 C14 S4 O2\n1.0\n4.541201 -0.053678 -0.682651\n-0.695959 7.288022 -1.614742\n0.148057 -0.002121 9.980312\nH C S O\n8 14 4 2\ndirect\n0.632228 0.848090 0.829203 H\n0.132230 0.348091 0.329203 H\n0.313435 0.580644 0.252161 H\n0.813435 0.080644 0.752161 H\n0.579852 0.782576 0.112444 H\n0.079853 0.282577 0.612444 H\n0.358693 0.663280 0.751694 H\n0.858693 0.163280 0.251694 H\n0.696035 0.686363 0.624613 C\n0.196035 0.186364 0.124614 C\n0.254294 0.081020 0.347337 C\n0.754295 0.581020 0.847337 C\n0.097108 0.206641 0.264992 C\n0.597108 0.706641 0.764992 C\n0.851864 0.837865 0.590006 C\n0.111118 0.029468 0.460084 C\n0.611118 0.529468 0.960083 C\n0.031658 0.134241 0.579503 C\n0.531658 0.634241 0.079504 C\n0.889723 0.024967 0.654684 C\n0.389724 0.524968 0.154684 C\n0.351864 0.337865 0.090006 C\n0.508048 0.298304 0.938057 S\n0.008048 0.798304 0.438058 S\n0.627610 0.482869 0.513945 S\n0.127609 0.982869 0.013945 S\n0.975299 0.509428 0.815245 O\n0.475300 0.009427 0.315245 O\n",
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{
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"structure_string": "H4 C7 S1 O2\n1.0\n3.773501 0.015327 0.007613\n0.232312 5.338031 0.004837\n-0.011175 -0.004349 7.541055\nH C S O\n4 7 1 2\ndirect\n0.728083 0.855339 0.405520 H\n0.194408 0.163971 0.741742 H\n0.193928 0.163792 0.405046 H\n0.728545 0.855514 0.739950 H\n0.299804 0.316477 0.481130 C\n0.300054 0.316577 0.665374 C\n0.459425 0.509348 0.391770 C\n0.459896 0.509546 0.754356 C\n0.599614 0.710803 0.480117 C\n0.599870 0.710898 0.665650 C\n0.412613 0.598969 0.073053 C\n0.185929 0.867584 0.073059 S\n0.528527 0.459529 0.212263 O\n0.529513 0.459922 0.933833 O\n",
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{
"id": "jvasp-51349",
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"updated_at": "2022-09-04T14:36:51.850978Z",
"structure_string": "Li1 Ca1 U1 F8\n1.0\n-2.627023 2.627023 5.446409\n2.627023 -2.627023 5.446409\n2.627023 2.627023 -5.446409\nLi Ca U F\n1 1 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.749999 0.499999 Ca\n0.500000 0.500000 0.000000 U\n0.202649 0.752332 0.103560 F\n0.648771 0.099088 0.896439 F\n0.900911 0.797352 0.549683 F\n0.247667 0.351228 0.450316 F\n0.138647 0.180420 0.630601 F\n0.549818 0.508045 0.369397 F\n0.491955 0.861352 0.041774 F\n0.819579 0.450182 0.958225 F\n",
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"elements": [
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{
"id": "jvasp-47572",
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"updated_at": "2022-09-04T14:37:00.549477Z",
"structure_string": "Li4 Co1 P2 O8\n1.0\n4.868176 0.040705 0.000433\n-0.811949 5.067494 0.117594\n-0.432864 -0.729078 6.110313\nLi Co P O\n4 1 2 8\ndirect\n0.155779 0.293845 0.517079 Li\n0.335084 0.612145 0.204750 Li\n0.664917 0.387855 0.795248 Li\n0.844222 0.706154 0.482920 Li\n0.000000 0.000000 0.000000 Co\n0.368255 0.827579 0.732706 P\n0.631747 0.172421 0.267293 P\n0.219549 0.698389 0.922436 O\n0.243162 0.678142 0.512058 O\n0.314359 0.191523 0.241387 O\n0.304525 0.116702 0.748530 O\n0.695477 0.883297 0.251469 O\n0.685643 0.808476 0.758611 O\n0.756840 0.321858 0.487940 O\n0.780452 0.301611 0.077563 O\n",
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{
"id": "jvasp-11373",
"created_at": "2022-09-04T14:36:53.417986Z",
"updated_at": "2022-09-04T14:36:53.417994Z",
"structure_string": "K4 V2 Cu2 S8\n1.0\n5.273859 -0.000000 1.263569\n2.636930 6.389309 0.631785\n0.026230 -0.000000 11.528265\nK V Cu S\n4 2 2 8\ndirect\n0.445608 0.750000 0.108786 K\n0.195608 0.250000 0.608786 K\n0.804393 0.750000 0.391215 K\n0.554393 0.250000 0.891215 K\n0.375000 0.250000 0.250000 V\n0.625000 0.750000 0.750001 V\n0.125000 0.750000 0.750001 Cu\n0.875000 0.250000 0.250000 Cu\n0.101505 0.449385 0.138020 S\n0.898495 0.550615 0.861981 S\n0.239524 0.949385 0.861981 S\n0.550889 0.550615 0.638020 S\n0.188909 0.050615 0.361980 S\n0.449111 0.449385 0.361980 S\n0.760476 0.050615 0.138020 S\n0.811091 0.949385 0.638021 S\n",
"nsites": 16,
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],
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{
"id": "jvasp-103965",
"created_at": "2022-09-04T14:37:02.859090Z",
"updated_at": "2022-09-04T14:37:02.859105Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.787436 0.011864 0.565973\n1.679253 4.749259 0.982085\n-0.001351 -0.186876 7.829217\nCd H C O\n1 6 5 4\ndirect\n0.843454 0.324149 0.222967 Cd\n0.728624 0.528040 0.628666 H\n0.095856 0.557992 0.724015 H\n0.424842 0.052380 0.587966 H\n0.125534 0.085738 0.861514 H\n0.785075 0.092036 0.683164 H\n0.363664 0.716068 0.891490 H\n0.105206 0.691361 0.452141 C\n0.886184 0.669959 0.630016 C\n0.625470 0.951084 0.685524 C\n0.401644 0.921392 0.865100 C\n0.578143 0.959494 0.015202 C\n0.260936 0.459317 0.384491 O\n0.143463 0.921634 0.384292 O\n0.486320 0.215988 0.049565 O\n0.811869 0.757074 0.097927 O\n",
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"density_atomic": 0.11331983823703654,
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{
"id": "jvasp-104098",
"created_at": "2022-09-04T14:37:03.137732Z",
"updated_at": "2022-09-04T14:37:03.137762Z",
"structure_string": "H6 C14 N2 O2\n1.0\n3.625922 0.040292 0.010134\n0.261226 5.426356 0.006026\n-0.006226 0.000630 11.653166\nH C N O\n6 14 2 2\ndirect\n0.558524 0.615400 0.764185 H\n0.633401 0.522014 0.977444 H\n0.190642 0.815992 0.900975 H\n0.338947 0.643533 0.477418 H\n0.414076 0.550209 0.264151 H\n0.781792 0.349577 0.400971 H\n0.915961 0.177294 0.371403 C\n0.954609 0.122924 0.255304 C\n0.953404 0.118606 0.071704 C\n0.132585 0.898557 0.221063 C\n0.276775 0.719985 0.296084 C\n0.234900 0.774256 0.412419 C\n0.057490 0.999549 0.449783 C\n0.019111 0.046979 0.571697 C\n0.017935 0.042673 0.755304 C\n0.056494 0.988275 0.871408 C\n0.914940 0.166014 0.949795 C\n0.737531 0.391309 0.912440 C\n0.695772 0.445613 0.796106 C\n0.839980 0.267048 0.721074 C\n0.129515 0.908521 0.658105 N\n0.843046 0.257078 0.158120 N\n0.838260 0.272003 0.603029 O\n0.134298 0.893594 0.103022 O\n",
"nsites": 24,
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},
{
"id": "jvasp-22441",
"created_at": "2022-09-04T14:36:45.783922Z",
"updated_at": "2022-09-04T14:36:45.783946Z",
"structure_string": "Na3 Cd2 Ir1 O6\n1.0\n5.658630 0.004056 -0.986250\n-3.069938 4.753482 -0.986250\n-0.025146 -0.046213 5.662627\nNa Cd Ir O\n3 2 1 6\ndirect\n0.500000 0.500001 0.500000 Na\n0.167549 0.832451 0.500000 Na\n0.832451 0.167550 0.500000 Na\n0.332778 0.667221 -0.000000 Cd\n0.667221 0.332779 0.000000 Cd\n0.000000 0.000000 0.000000 Ir\n0.781770 0.781771 0.208372 O\n0.218229 0.218230 0.791629 O\n0.071456 0.362608 0.217865 O\n0.637392 0.928544 0.782135 O\n0.362608 0.071457 0.217866 O\n0.928543 0.637393 0.782135 O\n",
"nsites": 12,
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{
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"created_at": "2022-09-04T14:36:53.490297Z",
"updated_at": "2022-09-04T14:36:53.490315Z",
"structure_string": "Sb2 H8 N2 Cl12\n1.0\n0.000000 6.239849 -0.000000\n-6.014454 3.119925 -0.119419\n-2.197555 -0.000000 11.723951\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.029156 0.947261 0.820019 H\n0.877260 0.867166 0.733777 H\n0.023583 0.947260 0.320020 H\n0.255575 0.867166 0.233777 H\n0.744426 0.132834 0.766223 H\n0.976418 0.052740 0.679980 H\n0.122741 0.132834 0.266223 H\n-0.029156 0.052740 0.179979 H\n0.093709 0.000000 0.250000 N\n0.906291 0.000001 0.750000 N\n0.313194 0.155314 0.610113 Cl\n0.468508 0.844687 0.889887 Cl\n0.686807 0.844687 0.389887 Cl\n0.216143 0.705842 0.533468 Cl\n0.791025 0.593931 0.671405 Cl\n0.384955 0.406070 0.828595 Cl\n0.078016 0.705841 0.033468 Cl\n0.921984 0.294159 0.966532 Cl\n0.615045 0.593930 0.171405 Cl\n0.208975 0.406070 0.328595 Cl\n0.783858 0.294158 0.466532 Cl\n0.531493 0.155313 0.110113 Cl\n",
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],
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{
"id": "jvasp-29030",
"created_at": "2022-09-04T14:36:51.791770Z",
"updated_at": "2022-09-04T14:36:51.791789Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.503249 -0.000000 0.000000\n-1.751624 3.033902 -0.000020\n0.000001 -0.000232 37.816482\nTe Mo W Se\n6 2 2 2\ndirect\n0.333336 0.666671 0.331604 Te\n0.666630 0.333258 0.043954 Te\n0.666663 0.333324 0.424985 Te\n0.666643 0.333285 0.140986 Te\n0.666662 0.333322 0.522050 Te\n0.333325 0.666649 0.234078 Te\n0.333303 0.666604 0.092428 Mo\n0.333329 0.666656 0.473523 Mo\n0.666664 0.333327 0.282837 W\n0.666707 0.333413 0.654129 W\n0.333375 0.666750 0.696986 Se\n0.333370 0.666740 0.611190 Se\n",
"nsites": 12,
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],
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{
"id": "jvasp-101933",
"created_at": "2022-09-04T14:36:59.669833Z",
"updated_at": "2022-09-04T14:36:59.669861Z",
"structure_string": "Mg2 H16 C12 O8\n1.0\n4.826192 -0.043894 -0.266296\n-1.704617 6.232018 -0.317625\n0.069303 0.172566 9.751710\nMg H C O\n2 16 12 8\ndirect\n0.232715 0.262900 0.785632 Mg\n0.732716 0.762900 0.785631 Mg\n0.930419 0.704997 0.340581 H\n0.430420 0.204996 0.340582 H\n0.203790 0.935108 0.392875 H\n0.703791 0.435107 0.392875 H\n0.517377 0.702629 0.479697 H\n0.017378 0.202628 0.479699 H\n0.747331 0.975650 0.427546 H\n0.247329 0.475650 0.427544 H\n0.761637 0.090473 0.178400 H\n0.535014 0.820579 0.230701 H\n0.035016 0.320577 0.230702 H\n0.948054 0.822994 0.091598 H\n0.448056 0.322994 0.091600 H\n0.218142 0.049950 0.143760 H\n0.718144 0.549951 0.143762 H\n0.261637 0.590475 0.178400 H\n0.165295 0.767981 0.354726 C\n0.182812 0.881347 0.108188 C\n0.682813 0.381347 0.108190 C\n0.300133 0.757600 0.216553 C\n0.800135 0.257600 0.216553 C\n0.665297 0.267981 0.354726 C\n0.657839 0.138199 0.603013 C\n0.782625 0.144259 0.463099 C\n0.307577 0.887431 0.968270 C\n0.807579 0.387431 0.968269 C\n0.157841 0.638199 0.603013 C\n0.282623 0.644258 0.463099 C\n0.803808 0.082804 0.703536 O\n0.419754 0.179298 0.615763 O\n0.919753 0.679298 0.615763 O\n0.045645 0.346297 0.955518 O\n0.545647 0.846297 0.955518 O\n0.661655 0.442870 0.867751 O\n0.161655 0.942870 0.867750 O\n0.303809 0.582804 0.703536 O\n",
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"elements": [
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],
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"formula_full": "Mg2 H16 C12 O8",
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{
"id": "jvasp-101489",
"created_at": "2022-09-04T14:36:51.775199Z",
"updated_at": "2022-09-04T14:36:51.775222Z",
"structure_string": "K2 Sc1 Hg1 Br6\n1.0\n6.858176 -0.000000 3.959570\n2.286059 6.465950 3.959570\n-0.000000 -0.000000 7.919139\nK Sc Hg Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.764110 0.235890 0.235890 Br\n0.235890 0.235890 0.764110 Br\n0.235890 0.764110 0.764110 Br\n0.235890 0.764110 0.235890 Br\n0.764110 0.235890 0.764110 Br\n0.764110 0.764110 0.235890 Br\n",
"nsites": 10,
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],
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}
]
}