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{
"id": "jvasp-112025",
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"structure_string": "Sn1 H24 C13 O6\n1.0\n5.032208 0.042799 -0.395730\n-2.876671 7.515382 -3.052561\n-0.141134 -0.078296 9.601137\nSn H C O\n1 24 13 6\ndirect\n0.005842 0.586833 0.161055 Sn\n0.863424 0.364105 0.554710 H\n0.019525 0.769302 0.011864 H\n0.852177 0.346736 0.731886 H\n0.515845 0.011277 0.565353 H\n0.887482 0.075338 0.580164 H\n0.812817 0.112639 0.327997 H\n0.437091 0.015492 0.310295 H\n0.982658 0.795365 0.555456 H\n0.918553 0.006967 0.793903 H\n0.562112 0.539345 0.474647 H\n0.478747 0.719257 0.594545 H\n0.120284 0.543976 0.397203 H\n0.329377 0.259526 0.678725 H\n0.041811 0.663277 0.650629 H\n0.433741 0.897114 0.784937 H\n0.410082 0.101788 0.800558 H\n0.932382 0.867305 0.886806 H\n0.144311 0.139396 0.123943 H\n0.497750 0.275845 0.232975 H\n0.712136 0.142107 0.030439 H\n0.320427 0.271088 0.498169 H\n0.455363 0.965518 0.052193 H\n0.650741 0.584632 0.803055 H\n0.298920 0.541420 0.722172 H\n0.343197 0.996986 0.843959 C\n0.498236 0.527861 0.692546 C\n0.361397 0.206605 0.116718 C\n0.015400 0.909527 0.798779 C\n0.482892 0.074593 0.014402 C\n0.452501 0.328486 0.615463 C\n0.695400 0.093850 0.536038 C\n0.919828 0.748342 0.644547 C\n0.648241 0.023238 0.359621 C\n0.731395 0.291566 0.612733 C\n0.665235 0.839969 0.298594 C\n0.353561 0.347905 0.060554 C\n0.602047 0.632988 0.594630 C\n0.906483 0.827950 0.274290 O\n0.114479 0.684821 0.008326 O\n0.943245 0.488631 0.318994 O\n0.576768 0.447151 0.038252 O\n0.112669 0.363085 0.029986 O\n0.453386 0.704595 0.283535 O\n",
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{
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{
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"structure_string": "Nd1 B6\n1.0\n4.133525 -0.000000 -0.000000\n-0.000000 4.133525 0.000000\n-0.000000 -0.000000 4.133525\nNd B\n1 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.800428 0.499999 0.499999 B\n0.199571 0.499999 0.499999 B\n0.499999 0.499999 0.800428 B\n0.499999 0.499999 0.199571 B\n0.499999 0.199571 0.499999 B\n0.499999 0.800428 0.499999 B\n",
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{
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{
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"structure_string": "Zn1 H18 C11 O4\n1.0\n4.401702 0.022215 0.796034\n-2.295212 4.335555 -1.082941\n0.111321 -0.235885 14.188396\nZn H C O\n1 18 11 4\ndirect\n0.157405 0.228545 0.160638 Zn\n0.067954 0.019081 0.539938 H\n0.601104 0.561661 0.449759 H\n0.010918 0.238168 0.925277 H\n0.129066 0.162898 0.697790 H\n0.903042 0.867711 0.768332 H\n0.780819 0.512624 0.605260 H\n0.106478 0.426405 0.538839 H\n0.376852 0.914270 0.471948 H\n0.209131 0.543412 0.858032 H\n0.727052 0.791830 0.947198 H\n0.582318 0.458537 0.001129 H\n0.655453 0.360466 0.783141 H\n0.445490 0.057394 0.851617 H\n0.546513 0.937990 0.631489 H\n0.294711 0.638030 0.699343 H\n0.955395 0.082066 0.386257 H\n0.205183 0.926443 0.309932 H\n0.901435 0.446022 0.381178 H\n0.302062 0.716984 0.056012 C\n0.499092 0.597988 0.974210 C\n0.260246 0.395763 0.892451 C\n0.402258 0.206639 0.815594 C\n0.160662 0.010029 0.735202 C\n0.870416 0.649041 0.419775 C\n0.052981 0.618603 0.576603 C\n0.106726 0.818500 0.502453 C\n0.947261 0.861700 0.347739 C\n0.699884 0.736416 0.270319 C\n0.281859 0.799203 0.661125 C\n0.092231 0.539223 0.115398 O\n0.726829 0.911398 0.213152 O\n0.463217 0.458926 0.266732 O\n0.336523 -0.014047 0.057340 O\n",
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"id": "jvasp-112137",
"created_at": "2022-09-04T14:38:43.468334Z",
"updated_at": "2022-09-04T14:38:43.468359Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.027538 0.146445 0.456503\n1.492012 4.192500 0.182287\n-0.127115 0.584571 16.412735\nZn H C O\n1 18 11 4\ndirect\n0.692445 0.942495 0.159362 Zn\n0.826155 0.803128 0.497310 H\n0.894050 0.314869 0.418273 H\n0.082329 0.161730 0.898651 H\n0.722266 0.295600 0.733407 H\n0.187701 0.150291 0.737689 H\n0.806985 0.301918 0.576002 H\n0.272660 0.157996 0.579636 H\n0.291304 0.661611 0.501428 H\n0.619724 0.313041 0.890344 H\n0.578667 0.836735 0.955720 H\n0.031314 0.656378 0.970639 H\n0.665264 0.794744 0.806690 H\n0.128950 0.642877 0.813008 H\n0.746417 0.792193 0.653171 H\n0.211717 0.647207 0.657039 H\n-0.085775 0.821635 0.340039 H\n0.381172 0.676444 0.346029 H\n0.359731 0.173510 0.422663 H\n0.700806 0.465068 0.047911 C\n0.791880 0.600408 0.964898 C\n0.849835 0.387125 0.891806 C\n0.899270 0.567667 0.811352 C\n0.949423 0.374478 0.734669 C\n0.119133 0.395077 0.421122 C\n0.033261 0.381720 0.577674 C\n0.066392 0.580159 0.499372 C\n0.152462 0.601187 0.343850 C\n0.217362 0.417988 0.266017 C\n0.984979 0.567800 0.655563 C\n0.817971 0.157142 0.058875 O\n0.022737 0.520693 0.207237 O\n0.483151 0.146135 0.263178 O\n0.511857 0.659578 0.102465 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.6963753283509073,
"density_atomic": 0.12419674155237982,
"volume": 273.7591950885486,
"volume_molar": 4.848871785786883,
"formula_full": "Zn1 H18 C11 O4",
"formula_reduced": "ZnH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.575701011764706,
"spacegroup": 1
},
{
"id": "jvasp-103932",
"created_at": "2022-09-04T14:36:42.174480Z",
"updated_at": "2022-09-04T14:36:42.174501Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.117495 0.000010 0.270033\n1.990623 4.062914 0.195969\n0.169367 -0.353923 16.404992\nZn H C O\n1 18 11 4\ndirect\n0.083245 0.016706 0.154078 Zn\n0.770312 0.295581 0.499355 H\n0.364230 0.787341 0.419780 H\n0.925948 0.594341 0.893182 H\n0.239418 0.784658 0.732012 H\n0.937907 0.605267 0.732766 H\n0.282265 0.790114 0.574933 H\n0.982638 0.609679 0.573031 H\n0.463338 0.125056 0.494650 H\n0.240616 0.759625 0.890376 H\n0.693940 0.229507 0.953805 H\n0.368119 0.080802 0.961522 H\n0.685172 0.283763 0.803820 H\n0.376572 0.112451 0.806484 H\n0.713131 0.299715 0.651656 H\n0.410153 0.122866 0.651271 H\n0.865040 0.259789 0.350296 H\n0.531373 0.135555 0.333189 H\n0.059945 0.615589 0.412517 H\n0.281793 0.457917 0.045546 C\n0.398544 0.310046 0.960403 C\n0.218326 0.526618 0.888428 C\n0.392979 0.349183 0.807212 C\n0.228129 0.545766 0.731203 C\n0.348057 0.551235 0.417451 C\n0.271955 0.550763 0.574074 C\n0.479936 0.361483 0.496395 C\n0.574742 0.355785 0.342175 C\n0.499392 0.544694 0.262781 C\n0.422528 0.361402 0.651966 C\n0.132079 0.772012 0.052742 O\n0.724589 0.455762 0.200874 O\n0.198306 0.804700 0.261056 O\n0.357673 0.260363 0.105555 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.6927298530713846,
"density_atomic": 0.12392984533928375,
"volume": 274.34876487514305,
"volume_molar": 4.859314351206633,
"formula_full": "Zn1 H18 C11 O4",
"formula_reduced": "ZnH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.5757248352941176,
"spacegroup": 1
}
]
}