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{
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{
"id": "jvasp-101920",
"created_at": "2022-09-04T14:36:53.350117Z",
"updated_at": "2022-09-04T14:36:53.350127Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n3.920133 0.237120 0.450905\n1.440848 4.475336 0.343462\n-0.030247 0.003762 13.198553\nZn H C O\n1 14 9 4\ndirect\n0.817327 0.804785 0.826163 Zn\n0.639420 0.161092 0.394211 H\n0.820101 0.705494 0.122721 H\n0.225849 0.696502 0.168876 H\n0.578199 0.675876 0.314093 H\n0.004266 0.637427 0.354260 H\n0.067410 0.118967 0.433154 H\n0.335023 0.616973 0.503892 H\n0.170800 0.236837 0.022802 H\n0.582931 0.217104 0.068923 H\n0.888291 0.202989 0.210542 H\n0.312113 0.171155 0.250212 H\n0.430126 0.081859 0.576025 H\n0.848339 0.052177 0.616101 H\n0.763567 0.580451 0.542406 H\n0.358131 0.580351 0.961402 C\n0.311529 0.375022 0.050846 C\n0.089312 0.550371 0.144303 C\n0.041614 0.337983 0.233358 C\n0.608400 0.450638 0.517277 C\n0.797364 0.290713 0.418223 C\n0.577607 0.218861 0.601394 C\n0.375310 0.344627 0.702202 C\n0.847548 0.506364 0.330556 C\n0.089759 0.825917 0.941444 O\n0.423675 0.174597 0.782812 O\n0.142684 0.619277 0.702320 O\n0.665606 0.498280 0.908442 O\n",
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{
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"structure_string": "K3 Na1 Ru2 O8\n1.0\n2.965534 -5.136455 -0.000000\n2.965534 5.136455 0.000000\n0.000000 0.000000 7.672534\nK Na Ru O\n3 1 2 8\ndirect\n0.666666 0.333332 0.356872 K\n0.000000 0.000000 0.000000 K\n0.333332 0.666666 0.643127 K\n0.000000 0.000000 0.500000 Na\n0.666666 0.333332 0.794076 Ru\n0.333332 0.666666 0.205923 Ru\n0.652264 0.826132 0.302336 O\n0.173866 0.826132 0.302336 O\n0.173867 0.347734 0.302336 O\n0.347734 0.173867 0.697663 O\n0.826132 0.652264 0.697663 O\n0.826132 0.173866 0.697663 O\n0.666666 0.333332 0.023572 O\n0.333332 0.666666 0.976427 O\n",
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"density_atomic": 0.05989531083914794,
"volume": 233.7411694481017,
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"formula_full": "K3 Na1 Ru2 O8",
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{
"id": "jvasp-12681",
"created_at": "2022-09-04T14:36:53.326539Z",
"updated_at": "2022-09-04T14:36:53.326558Z",
"structure_string": "Y2 Ti2 S2 O5\n1.0\n3.812237 0.063318 -11.190325\n-0.026330 3.795746 -11.196078\n-0.079456 -0.063318 11.821600\nY Ti S O\n2 2 2 5\ndirect\n0.333001 0.333001 0.000001 Y\n0.667000 0.667001 0.000001 Y\n0.078815 0.078815 0.000000 Ti\n0.921186 0.921187 0.000002 Ti\n0.205507 0.205507 0.000000 S\n0.794494 0.794495 0.000001 S\n0.000000 0.000000 0.000000 O\n0.600125 0.100126 0.500000 O\n0.899888 0.399888 0.500000 O\n0.100112 0.600113 0.500000 O\n0.399874 0.899876 0.500000 O\n",
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"elements": [
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"density": 4.202340666763647,
"density_atomic": 0.06664978517393016,
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"volume_molar": 9.035499130694184,
"formula_full": "Y2 Ti2 S2 O5",
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},
{
"id": "jvasp-101951",
"created_at": "2022-09-04T14:36:47.404455Z",
"updated_at": "2022-09-04T14:36:47.404464Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.972259 -0.010912 -0.170243\n-1.005609 4.181129 -0.926771\n0.104663 0.111279 8.317823\nCd H C O\n1 6 5 4\ndirect\n0.226051 0.209788 0.759594 Cd\n0.736554 0.366062 0.452042 H\n0.351526 0.360845 0.342574 H\n0.933305 0.464271 0.206350 H\n0.375050 0.573712 0.098970 H\n0.029797 0.853865 0.331759 H\n0.545858 0.984895 0.186844 H\n0.523396 0.746168 0.546607 C\n0.599166 0.518217 0.399085 C\n0.817446 0.654495 0.270311 C\n0.613520 0.757865 0.138545 C\n0.815900 0.782600 0.988013 C\n0.269183 0.651519 0.629661 O\n0.704616 0.032924 0.588854 O\n0.039104 0.041149 0.988964 O\n0.762239 0.537974 0.868653 O\n",
"nsites": 16,
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{
"id": "jvasp-101879",
"created_at": "2022-09-04T14:36:53.308870Z",
"updated_at": "2022-09-04T14:36:53.308900Z",
"structure_string": "Sn1 H18 C10 O4\n1.0\n4.547978 0.042242 0.090996\n1.422530 6.638557 2.311628\n-0.212367 -0.254103 9.434039\nSn H C O\n1 18 10 4\ndirect\n0.275397 0.305223 0.334398 Sn\n0.504514 0.640392 0.884861 H\n0.235874 0.958072 0.296732 H\n-0.012047 0.685090 0.318260 H\n0.865340 0.611584 0.164036 H\n0.220123 0.682690 0.163707 H\n0.383337 0.831869 0.716658 H\n0.507464 0.915569 0.448897 H\n0.973583 0.508550 0.780593 H\n0.107522 0.963939 0.476040 H\n0.419083 0.598232 0.560932 H\n0.502765 0.395961 0.720334 H\n0.920685 0.019816 0.063566 H\n0.823921 0.225190 0.905345 H\n0.360916 0.104113 0.849065 H\n0.454501 0.902011 0.012919 H\n0.955700 0.784137 0.908606 H\n0.831595 0.976337 0.740852 H\n0.890218 0.709578 0.615652 H\n0.751811 0.876223 0.838430 C\n0.553263 0.001780 0.922848 C\n0.726585 0.119502 0.990791 C\n0.609759 0.496916 0.635986 C\n0.785674 0.612287 0.704613 C\n0.531836 0.234240 0.081020 C\n0.797485 0.375842 0.548424 C\n0.281194 0.994226 0.398252 C\n0.058409 0.611721 0.233381 C\n0.586333 0.739681 0.787622 C\n0.082845 0.345257 0.560143 O\n0.660674 0.250866 0.199271 O\n0.253138 0.301046 0.050523 O\n0.674428 0.307846 0.456596 O\n",
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],
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"formula_full": "Sn1 H18 C10 O4",
"formula_reduced": "SnH18(C5O2)2",
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{
"id": "jvasp-52867",
"created_at": "2022-09-04T14:37:00.696623Z",
"updated_at": "2022-09-04T14:37:00.696647Z",
"structure_string": "K2 P2 H4 O8\n1.0\n-3.699463 3.699463 3.469996\n3.699463 -3.699463 3.469996\n3.699463 3.699463 -3.469996\nK P H O\n2 2 4 8\ndirect\n0.250000 0.750000 0.500000 K\n0.500001 0.500001 0.000000 K\n0.750000 0.250000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.724690 0.125001 0.099690 H\n0.025310 0.624999 0.900309 H\n0.375000 0.275310 0.400310 H\n0.875001 0.974691 0.599690 H\n0.727155 0.290706 0.263658 O\n0.722953 0.959295 0.936449 O\n0.027047 0.463496 0.736342 O\n0.022846 0.786503 0.063551 O\n0.536503 0.272845 0.563550 O\n0.040705 0.977154 0.763657 O\n0.709295 0.972953 0.436449 O\n0.213497 0.277047 0.236342 O\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "K2 P2 H4 O8",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-102680",
"created_at": "2022-09-04T14:36:53.053473Z",
"updated_at": "2022-09-04T14:36:53.053490Z",
"structure_string": "Sr1 Ca3 Br2 N2\n1.0\n3.753548 0.000000 0.000000\n-0.000000 6.214011 1.921543\n-0.000000 0.011609 7.333546\nSr Ca Br N\n1 3 2 2\ndirect\n0.500000 0.270969 0.688360 Sr\n0.000000 0.775716 0.666245 Ca\n0.500000 0.725781 0.321076 Ca\n0.000000 0.226593 0.321273 Ca\n0.000000 0.990341 0.012396 Br\n0.500000 0.506135 0.003921 Br\n0.000000 0.508249 0.492159 N\n0.500000 0.996217 0.494570 N\n",
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"formula_full": "Sr1 Ca3 Br2 N2",
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{
"id": "jvasp-101924",
"created_at": "2022-09-04T14:36:55.099568Z",
"updated_at": "2022-09-04T14:36:55.099601Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.889253 -0.091469 -0.019534\n2.102758 4.167036 1.065374\n-0.737315 0.032225 15.011696\nZn H C O\n1 16 10 4\ndirect\n0.699303 0.079813 0.833395 Zn\n0.047030 0.679718 0.473870 H\n0.977504 0.610551 0.053639 H\n0.327891 0.749366 0.046352 H\n0.252371 0.437299 0.236105 H\n0.624280 0.545974 0.211363 H\n0.572989 0.249484 0.410281 H\n-0.053297 0.347261 0.378383 H\n0.930693 0.043712 0.581761 H\n0.306838 0.130965 0.545324 H\n0.462888 0.060581 0.131866 H\n0.840035 0.162710 0.110291 H\n0.733017 0.874827 0.305775 H\n0.108637 0.970682 0.275247 H\n0.387724 0.465461 0.640154 H\n0.759460 0.537516 0.597694 H\n0.420901 0.769975 0.438480 H\n0.332517 0.477127 0.951850 C\n0.282575 0.536187 0.046794 C\n0.545049 0.257464 0.126190 C\n0.544848 0.346659 0.218308 C\n0.822151 0.068961 0.296211 C\n0.204348 0.945416 0.555283 C\n0.142529 0.870244 0.463185 C\n0.491914 0.649289 0.625920 C\n0.617867 0.690363 0.717526 C\n0.856774 0.153558 0.388022 C\n0.207756 0.712235 0.882252 O\n0.813658 0.444673 0.782039 O\n0.535112 0.972364 0.724474 O\n0.512059 0.189432 0.946540 O\n",
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{
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"created_at": "2022-09-04T14:36:55.088120Z",
"updated_at": "2022-09-04T14:36:55.088147Z",
"structure_string": "H4 C6 S1 O2\n1.0\n4.008405 -0.029810 -0.243132\n-1.550602 5.136508 -1.525531\n-0.111996 0.058632 6.566908\nH C S O\n4 6 1 2\ndirect\n0.927528 0.229085 0.774809 H\n0.728287 0.899229 0.483095 H\n0.389319 0.864930 0.109430 H\n0.573207 0.253490 0.907506 H\n0.333340 0.711391 0.186098 C\n0.514812 0.732656 0.389296 C\n0.075775 0.479383 0.096359 C\n0.389939 0.510699 0.447487 C\n0.831060 0.369513 0.888284 C\n0.774010 0.558664 0.771429 C\n0.056220 0.277199 0.258776 S\n0.480418 0.426438 0.617777 O\n0.950583 0.780276 0.793115 O\n",
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{
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"created_at": "2022-09-04T14:37:06.673149Z",
"updated_at": "2022-09-04T14:37:06.673185Z",
"structure_string": "Ba1 Y1 Co2 O5\n1.0\n3.865864 -0.000000 -0.000000\n0.000000 3.865864 -0.000000\n-0.000000 0.000000 7.367003\nBa Y Co O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Y\n0.499999 0.499999 0.267327 Co\n0.499999 0.499999 0.732672 Co\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.692306 O\n0.499999 0.000000 0.307694 O\n0.000000 0.499999 0.307694 O\n0.000000 0.499999 0.692306 O\n",
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"formula_full": "Ba1 Y1 Co2 O5",
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"spacegroup": 123
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{
"id": "jvasp-55332",
"created_at": "2022-09-04T14:36:53.437269Z",
"updated_at": "2022-09-04T14:36:53.437304Z",
"structure_string": "Nd1 Fe3 B4 O12\n1.0\n5.792410 -0.038878 -1.457876\n-1.861238 5.485373 -1.457876\n-0.028062 -0.038878 5.972991\nNd Fe B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n-0.000000 0.561135 0.438864 Fe\n0.438865 -0.000000 0.561135 Fe\n0.561135 0.438865 -0.000001 Fe\n0.063264 0.499999 0.936735 B\n0.500000 0.499999 0.499999 B\n0.936736 0.063264 0.499999 B\n0.500000 0.936735 0.063263 B\n0.774771 0.030361 0.624563 O\n0.624563 0.774770 0.030360 O\n0.030361 0.624563 0.774770 O\n0.352277 0.647722 0.499999 O\n0.647722 0.499999 0.352276 O\n0.085260 0.914739 0.499999 O\n0.500000 0.085260 0.914739 O\n0.914740 0.499999 0.085259 O\n0.969638 0.225229 0.375436 O\n0.375436 0.969638 0.225228 O\n0.225229 0.375436 0.969638 O\n0.500000 0.352277 0.647722 O\n",
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"volume": 188.69098679029258,
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"formula_full": "Nd1 Fe3 B4 O12",
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},
{
"id": "jvasp-21417",
"created_at": "2022-09-04T14:36:53.395438Z",
"updated_at": "2022-09-04T14:36:53.395455Z",
"structure_string": "Sr6 Zn2 Ir2 O12\n1.0\n6.730047 0.035891 -0.193457\n-0.200125 6.727167 -0.193457\n0.034654 0.035891 6.732738\nSr Zn Ir O\n6 2 2 12\ndirect\n0.613751 0.886249 0.249999 Sr\n0.249999 0.613752 0.886248 Sr\n0.886248 0.250000 0.613751 Sr\n0.386248 0.113752 0.750000 Sr\n0.750000 0.386248 0.113751 Sr\n0.113751 0.750000 0.386248 Sr\n0.749999 0.750000 0.749999 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.093921 0.286199 0.959533 O\n0.786199 0.593921 0.459532 O\n0.540467 0.213801 0.406078 O\n0.406078 0.540467 0.213800 O\n0.213800 0.406079 0.540467 O\n0.713801 0.040467 0.906079 O\n0.906079 0.713801 0.040466 O\n0.040466 0.906079 0.713801 O\n0.459532 0.786199 0.593921 O\n0.593921 0.459533 0.786199 O\n0.959533 0.093921 0.286199 O\n0.286199 0.959533 0.093921 O\n",
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"elements": [
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],
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"volume": 304.9603272762083,
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"formula_full": "Sr6 Zn2 Ir2 O12",
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}
]
}