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{
"id": "jvasp-93315",
"created_at": "2022-09-04T14:36:33.109822Z",
"updated_at": "2022-09-04T14:36:33.109851Z",
"structure_string": "Ca1 Mg5\n1.0\n3.368042 0.000000 -0.000000\n-1.684021 2.916809 0.000000\n0.000000 -0.000000 15.748307\nCa Mg\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.820360 Mg\n0.000000 0.000000 0.659676 Mg\n0.666667 0.333333 0.500000 Mg\n0.000000 0.000000 0.340324 Mg\n0.666667 0.333333 0.179641 Mg\n",
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{
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"structure_string": "H4 C9 S3 O1\n1.0\n3.734842 -0.026229 0.477953\n0.104123 5.784547 0.312411\n0.090574 -0.073968 9.949212\nH C S O\n4 9 3 1\ndirect\n0.853579 0.811917 0.426633 H\n0.813141 0.069927 0.287887 H\n0.852506 0.811927 0.690375 H\n0.741274 0.115299 0.030473 H\n0.468242 0.558437 0.936629 C\n0.595866 0.419408 0.312883 C\n0.530451 0.463757 0.066942 C\n0.622857 0.469742 0.451755 C\n0.615907 0.471426 0.701316 C\n0.666104 0.247842 0.103052 C\n0.697923 0.222184 0.241900 C\n0.748749 0.671777 0.496264 C\n0.749846 0.673245 0.637786 C\n0.495754 0.275789 0.588841 S\n0.443303 0.634208 0.206846 S\n0.281121 0.813249 0.910727 S\n0.586583 0.403823 0.836380 O\n",
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{
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"created_at": "2022-09-04T14:38:48.420679Z",
"updated_at": "2022-09-04T14:38:48.420705Z",
"structure_string": "Mg6 V1 H16\n1.0\n5.721330 -0.000000 3.303211\n1.907110 5.394121 3.303211\n-0.000000 -0.000000 6.606422\nMg V H\n6 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.357337 0.927992 0.357336 H\n0.357336 0.357336 0.927991 H\n0.642664 0.642663 0.642663 H\n0.072008 0.642663 0.642663 H\n0.642664 0.072008 0.642663 H\n0.642664 0.642663 0.072008 H\n0.110237 0.110237 0.110237 H\n0.110237 0.110237 0.669290 H\n0.110237 0.669290 0.110237 H\n0.927992 0.357336 0.357336 H\n0.889763 0.889763 0.889762 H\n0.330710 0.889763 0.889763 H\n0.889763 0.330710 0.889763 H\n0.889763 0.889763 0.330709 H\n0.669290 0.110237 0.110237 H\n0.357336 0.357336 0.357336 H\n",
"nsites": 23,
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"elements": [
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{
"id": "jvasp-107458",
"created_at": "2022-09-04T14:36:54.295868Z",
"updated_at": "2022-09-04T14:36:54.295889Z",
"structure_string": "Li2 Cl2\n1.0\n3.883451 0.000000 0.000000\n-1.941726 3.363167 0.000000\n-0.000000 -0.000000 6.219141\nLi Cl\n2 2\ndirect\n0.666666 0.333334 0.877958 Li\n0.333333 0.666667 0.377958 Li\n0.666666 0.333334 0.497043 Cl\n0.333333 0.666667 0.997042 Cl\n",
"nsites": 4,
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"elements": [
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"volume": 81.22629909439156,
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{
"id": "jvasp-38167",
"created_at": "2022-09-04T14:37:39.487462Z",
"updated_at": "2022-09-04T14:37:39.487490Z",
"structure_string": "Rb6 Ca2\n1.0\n4.655410 -8.063406 -0.000000\n4.655410 8.063406 0.000000\n-0.000000 0.000000 7.568574\nRb Ca\n6 2\ndirect\n0.656544 0.828272 0.250000 Rb\n0.171728 0.828272 0.250000 Rb\n0.171728 0.343457 0.250000 Rb\n0.343457 0.171728 0.750000 Rb\n0.828272 0.171728 0.750000 Rb\n0.828272 0.656544 0.750000 Rb\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n",
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{
"id": "jvasp-103887",
"created_at": "2022-09-04T14:36:51.507477Z",
"updated_at": "2022-09-04T14:36:51.507487Z",
"structure_string": "Ti1 H8 C5 O4\n1.0\n5.221229 0.109486 -0.218201\n-0.834961 5.416460 -1.253609\n0.019245 -0.085337 6.099277\nTi H C O\n1 8 5 4\ndirect\n0.048553 0.113197 0.864565 Ti\n0.266063 0.080338 0.260674 H\n0.124613 0.783942 0.091848 H\n0.450165 0.446272 0.911268 H\n0.422381 0.927006 0.014467 H\n0.225211 0.498324 0.701539 H\n0.470363 0.564597 0.392129 H\n0.675253 0.710683 0.222388 H\n0.418644 0.246238 0.633210 H\n0.314115 0.358122 0.764192 C\n0.237629 0.961247 0.088599 C\n0.800001 0.376084 0.290290 C\n0.811478 0.785960 0.563138 C\n0.672403 0.610742 0.357165 C\n0.691835 0.921004 0.713633 O\n0.880601 0.328589 0.082412 O\n0.823131 0.243366 0.421272 O\n0.060112 0.814236 0.589833 O\n",
"nsites": 18,
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"formula_full": "Ti1 H8 C5 O4",
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{
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"created_at": "2022-09-04T14:36:34.090883Z",
"updated_at": "2022-09-04T14:36:34.090902Z",
"structure_string": "Li4 N1 Cl1\n1.0\n3.495620 0.005676 5.907935\n1.621226 3.096936 5.907935\n0.009361 0.005676 6.864616\nLi N Cl\n4 1 1\ndirect\n0.903232 0.903235 0.903229 Li\n0.096768 0.096768 0.096768 Li\n0.655291 0.655294 0.655289 Li\n0.344708 0.344710 0.344707 Li\n0.000000 0.000000 0.000000 N\n0.500000 0.500002 0.499998 Cl\n",
"nsites": 6,
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{
"id": "jvasp-121005",
"created_at": "2022-09-04T14:38:52.697375Z",
"updated_at": "2022-09-04T14:38:52.697400Z",
"structure_string": "H3 O1 F1\n1.0\n2.071890 1.196206 2.451089\n-2.071890 1.196206 2.451089\n0.000000 -2.392413 2.451089\nH O F\n3 1 1\ndirect\n0.683626 0.271600 0.271598 H\n0.271600 0.271600 0.683624 H\n0.271600 0.683626 0.271598 H\n0.450972 0.450972 0.450970 O\n0.026206 0.026206 0.026206 F\n",
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{
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"created_at": "2022-09-04T14:36:18.293709Z",
"updated_at": "2022-09-04T14:36:18.293735Z",
"structure_string": "Li1 Mg6 B1\n1.0\n6.722596 1.289090 0.000000\n-2.244913 6.466481 0.000000\n0.000000 0.000000 3.383397\nLi Mg B\n1 6 1\ndirect\n0.125943 0.374057 0.250000 Li\n0.217160 0.949144 0.250000 Mg\n0.550856 0.282840 0.250000 Mg\n0.654124 0.845877 0.250000 Mg\n0.372708 0.590331 0.750001 Mg\n0.909670 0.127292 0.750001 Mg\n0.892852 0.607149 0.750001 Mg\n0.276691 0.223309 0.750001 B\n",
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{
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"created_at": "2022-09-04T14:36:58.217911Z",
"updated_at": "2022-09-04T14:36:58.217931Z",
"structure_string": "H6 C10 S4 N2 O2\n1.0\n5.216730 -0.214504 1.491098\n1.043441 6.316443 1.130537\n-0.031054 -0.092352 9.068561\nH C S N O\n6 10 4 2 2\ndirect\n0.071065 0.814245 0.533363 H\n0.571065 0.314246 0.033363 H\n0.251227 0.000612 0.711081 H\n0.751226 0.500612 0.211081 H\n0.780708 0.316986 0.493486 H\n0.280708 0.816986 0.993487 H\n0.246433 0.671352 0.211338 C\n0.746433 0.171353 0.711337 C\n0.903164 0.393404 0.847667 C\n0.403164 0.893403 0.347667 C\n0.071073 0.567698 0.015005 C\n0.847223 0.484866 0.091113 C\n0.347224 0.984866 0.591113 C\n0.748940 0.384878 0.995154 C\n0.248940 0.884877 0.495154 C\n0.571073 0.067698 0.515004 C\n0.675289 0.016199 0.323485 S\n0.175290 0.516199 0.823485 S\n0.687153 0.977073 0.852575 S\n0.187153 0.477073 0.352575 S\n0.705094 0.193411 0.568538 N\n0.205094 0.693410 0.068538 N\n0.363910 0.843861 0.214945 O\n0.863911 0.343861 0.714945 O\n",
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{
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"created_at": "2022-09-04T14:38:04.228616Z",
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"structure_string": "Si1 H18 C2 N8 O2 F6\n1.0\n6.443847 -0.124837 -0.038382\n-0.038487 6.571076 -0.154353\n0.909571 2.389262 7.374557\nSi H C N O F\n1 18 2 8 2 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.773045 0.619757 0.943263 H\n0.887602 0.230931 0.300293 H\n0.737992 0.390963 0.918115 H\n0.839182 0.832109 0.385383 H\n0.775616 0.686562 0.614555 H\n0.707273 0.137148 0.679421 H\n0.540560 0.383990 0.254158 H\n0.451116 0.078812 0.791663 H\n0.885099 0.475722 0.322880 H\n0.459440 0.616010 0.745843 H\n0.292726 0.862852 0.320580 H\n0.224384 0.313438 0.385446 H\n0.160817 0.167890 0.614618 H\n0.262008 0.609037 0.081886 H\n0.112398 0.769069 0.699708 H\n0.226955 0.380242 0.056738 H\n0.114901 0.524278 0.677121 H\n0.548884 0.921187 0.208338 H\n0.474991 0.237705 0.522920 C\n0.525009 0.762294 0.477081 C\n0.823026 0.322815 0.376379 N\n0.730077 0.756520 0.490177 N\n0.606212 0.322053 0.371482 N\n0.550002 0.153041 0.678837 N\n0.393787 0.677947 0.628520 N\n0.269923 0.243480 0.509824 N\n0.176974 0.677185 0.623622 N\n0.449998 0.846958 0.321164 N\n0.277560 0.456656 0.137617 O\n0.722439 0.543344 0.862384 O\n0.874582 0.753007 0.087102 F\n0.046355 0.000372 0.212763 F\n0.125418 0.246992 0.912899 F\n0.234895 0.885871 0.970803 F\n0.765105 0.114128 0.029198 F\n0.953645 -0.000373 0.787237 F\n",
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{
"id": "jvasp-80484",
"created_at": "2022-09-04T14:37:18.397526Z",
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"structure_string": "Sr2 Mg2\n1.0\n5.949637 -0.000000 0.000000\n-2.974818 5.152536 -0.000000\n-0.000000 0.000000 7.004547\nSr Mg\n2 2\ndirect\n0.333333 0.666667 0.562516 Sr\n0.666667 0.333333 0.062515 Sr\n0.333333 0.666667 0.062485 Mg\n0.666667 0.333333 0.562485 Mg\n",
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"elements": [
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}
]
}