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{
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{
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{
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{
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{
"id": "jvasp-112235",
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"updated_at": "2022-09-04T14:38:47.205957Z",
"structure_string": "H24 C16 O4\n1.0\n7.464379 0.000000 -1.456496\n0.000000 6.257319 0.000000\n-0.165071 0.000000 7.528081\nH C O\n24 16 4\ndirect\n0.191939 0.558525 0.066803 H\n0.602519 0.729202 0.662404 H\n0.397481 0.229202 0.337596 H\n0.181782 0.196544 0.534439 H\n0.882640 0.430404 0.529155 H\n0.117360 0.930404 0.470844 H\n0.015364 0.584473 0.409828 H\n0.984636 0.084473 0.590172 H\n0.666403 0.115692 0.646537 H\n0.333598 0.615692 0.353463 H\n0.500255 0.591137 0.907373 H\n0.499745 0.091137 0.092627 H\n0.818218 0.696544 0.465560 H\n0.108689 0.189040 0.919871 H\n0.891312 0.689040 0.080129 H\n0.808061 0.058525 0.933197 H\n-0.001259 0.281371 0.204475 H\n0.174545 0.628800 0.740746 H\n0.001259 0.781371 0.795524 H\n0.371130 0.933324 0.745595 H\n0.628871 0.433324 0.254405 H\n0.304420 0.292514 0.859441 H\n0.695581 0.792514 0.140559 H\n0.825456 0.128800 0.259253 H\n0.876145 0.550315 0.421499 C\n0.754292 0.647059 0.095057 C\n0.123855 0.050315 0.578500 C\n0.616766 0.274800 0.677657 C\n0.383234 0.774800 0.322343 C\n0.645578 0.582941 0.907985 C\n0.354423 0.082941 0.092015 C\n0.245708 0.147059 0.904943 C\n0.149992 0.767844 0.822535 C\n0.233389 0.971673 0.760844 C\n0.850009 0.267844 0.177464 C\n0.784400 0.218879 0.981079 C\n0.215600 0.718879 0.018920 C\n0.690160 0.357758 0.858681 C\n0.309840 0.857758 0.141318 C\n0.766611 0.471673 0.239156 C\n0.312265 0.237502 0.218778 O\n0.499446 0.867905 0.437239 O\n0.500554 0.367905 0.562761 O\n0.687736 0.737502 0.781221 O\n",
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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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{
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"structure_string": "Zn1 H18 C11 O4\n1.0\n4.088383 0.144292 0.434496\n1.239432 4.274930 0.452984\n0.486638 0.221650 15.694326\nZn H C O\n1 18 11 4\ndirect\n0.074529 -0.008742 0.156887 Zn\n0.055169 0.762383 0.493711 H\n0.219304 0.282194 0.410305 H\n0.795853 0.217939 0.927851 H\n0.721958 0.241255 0.725446 H\n0.122654 0.164908 0.765685 H\n0.991134 0.245853 0.568868 H\n0.404041 0.155373 0.603551 H\n0.476575 0.654973 0.523904 H\n0.418531 0.268506 0.879103 H\n0.179630 0.827324 0.931004 H\n0.544311 0.751209 0.985025 H\n0.503542 0.760761 0.791894 H\n0.898185 0.683052 0.834517 H\n0.794478 0.746275 0.644825 H\n0.203603 0.654076 0.681357 H\n0.287022 0.816856 0.342807 H\n0.727021 0.668614 0.361348 H\n0.645137 0.174855 0.438082 H\n0.199020 0.507603 0.042271 C\n0.378550 0.633988 0.962121 C\n0.583053 0.396958 0.897349 C\n0.720737 0.566878 0.816668 C\n0.899436 0.357428 0.743361 C\n0.415930 0.379275 0.426477 C\n0.176854 0.354186 0.586118 C\n0.280872 0.556158 0.507798 C\n0.504001 0.598822 0.349867 C\n0.590565 0.449855 0.264873 C\n0.017897 0.546103 0.663939 C\n0.289973 0.208173 0.060551 O\n0.832368 0.180851 0.262180 O\n0.430333 0.583234 0.200735 O\n0.962252 0.701600 0.087329 O\n",
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{
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"structure_string": "Zn1 H18 C11 O4\n1.0\n3.954035 0.231494 0.187763\n1.496442 4.485093 0.217825\n-0.051332 -0.153297 15.538161\nZn H C O\n1 18 11 4\ndirect\n0.364480 0.077461 0.161838 Zn\n0.193128 0.773973 0.493602 H\n0.470479 0.310860 0.400061 H\n0.300924 0.164270 0.912772 H\n0.070491 0.218307 0.717195 H\n0.503528 0.179798 0.751719 H\n0.262850 0.262380 0.559138 H\n0.702214 0.212646 0.591811 H\n0.630042 0.726816 0.526786 H\n0.888217 0.169801 0.873298 H\n0.547186 0.653596 0.956929 H\n0.966695 0.636171 0.996599 H\n0.782778 0.689875 0.803819 H\n0.213316 0.660258 0.837637 H\n-0.002765 0.730606 0.649226 H\n0.435752 0.682700 0.681649 H\n0.371238 0.834448 0.338610 H\n0.795476 0.805939 0.373597 H\n0.907279 0.271891 0.432725 H\n0.793657 0.295685 0.048053 C\n0.822082 0.496986 0.972655 C\n0.027420 0.317497 0.894072 C\n0.056546 0.524341 0.818558 C\n0.232048 0.349385 0.737042 C\n0.631529 0.439087 0.421766 C\n0.431328 0.387078 0.579178 C\n0.465082 0.600178 0.505852 C\n0.644900 0.668624 0.351347 C\n0.829241 0.540665 0.266325 C\n0.267993 0.556468 0.662256 C\n0.065956 0.051119 0.065205 O\n0.765413 0.708158 0.198437 O\n0.062885 0.266660 0.266262 O\n0.496554 0.379699 0.092338 O\n",
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"structure_string": "Zn1 H18 C11 O4\n1.0\n4.371457 -0.014054 -0.030291\n-2.071438 4.366397 -0.595797\n-0.113023 -0.312230 14.219866\nZn H C O\n1 18 11 4\ndirect\n0.270029 0.768199 0.838084 Zn\n0.440913 0.922785 0.548663 H\n0.911631 0.458032 0.582178 H\n0.070849 0.702428 0.057027 H\n0.162666 0.028185 0.260183 H\n0.457895 0.897329 0.214511 H\n0.543147 0.249879 0.418340 H\n0.826092 0.106054 0.371349 H\n0.724197 0.781799 0.500985 H\n0.753285 0.792891 0.107870 H\n0.361304 0.207543 0.080883 H\n0.670425 0.152239 0.014712 H\n0.710287 0.474272 0.234080 H\n0.008219 0.357469 0.182431 H\n0.069622 0.712102 0.391068 H\n0.353808 0.568970 0.344527 H\n0.090988 -0.033839 0.648938 H\n0.325121 0.368032 0.690253 H\n0.191008 0.327557 0.524885 H\n0.406398 0.367952 0.950098 C\n0.572050 0.322488 0.037247 C\n0.844109 0.612960 0.096770 C\n0.937008 0.551052 0.193355 C\n0.225885 0.829886 0.252829 C\n0.969542 0.257505 0.567447 C\n0.596443 0.045997 0.410652 C\n0.669644 0.985046 0.509267 C\n0.074828 0.186864 0.661942 C\n0.822695 0.166113 0.735356 C\n0.299567 0.772362 0.351907 C\n0.459492 0.642402 0.942259 O\n0.841959 0.409052 0.788100 O\n0.584358 0.898715 0.737791 O\n0.206462 0.133727 0.890995 O\n",
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{
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"created_at": "2022-09-04T14:38:45.813416Z",
"updated_at": "2022-09-04T14:38:45.813427Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.019901 0.110565 0.402712\n0.895008 4.249393 0.273169\n-0.085899 0.083105 13.094470\nCd H C O\n1 14 9 4\ndirect\n0.960363 0.093518 0.813894 Cd\n0.548927 0.171730 0.451171 H\n0.224701 0.769371 0.169128 H\n0.661677 0.718288 0.126766 H\n0.403143 0.715105 0.362869 H\n0.832440 0.666244 0.313927 H\n0.970108 0.116009 0.395295 H\n0.030929 0.591384 0.489706 H\n0.207748 0.271967 0.084499 H\n0.645560 0.206396 0.046651 H\n0.358022 0.243746 0.268261 H\n0.790333 0.186311 0.222931 H\n0.403944 0.819866 0.547618 H\n0.402274 0.461027 0.619053 H\n0.011441 0.244826 0.565270 H\n0.325087 0.570972 0.961015 C\n0.415006 0.394601 0.062229 C\n0.461366 0.589461 0.150586 C\n0.560537 0.371320 0.245060 C\n0.859995 0.437161 0.518287 C\n0.750461 0.297731 0.425972 C\n0.565220 0.619682 0.588556 C\n0.675341 0.743007 0.681683 C\n0.632968 0.535628 0.337405 C\n0.110337 0.841502 0.963044 O\n0.936344 0.588205 0.725935 O\n0.510644 0.013307 0.714537 O\n0.450052 0.438584 0.877841 O\n",
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{
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"created_at": "2022-09-04T14:38:44.205995Z",
"updated_at": "2022-09-04T14:38:44.206022Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.907098 -0.070667 -0.045692\n-1.063459 4.351733 -0.306983\n0.214205 0.023305 15.949988\nCd H C O\n1 18 11 4\ndirect\n0.763489 0.892583 0.158320 Cd\n0.909597 0.554569 0.482872 H\n0.902642 0.087467 0.386064 H\n0.640606 -0.003602 0.883056 H\n0.449308 0.008576 0.694484 H\n0.878926 0.021807 0.730430 H\n0.668236 0.036278 0.541780 H\n0.095526 0.044334 0.578561 H\n0.334213 0.559524 0.520024 H\n0.217264 0.991530 0.842931 H\n0.253190 0.500275 0.931830 H\n0.646704 0.455831 0.978531 H\n0.466300 0.501945 0.782350 H\n0.890952 0.507796 0.820205 H\n0.679022 0.520000 0.632277 H\n0.108838 0.533679 0.668074 H\n0.176405 0.600264 0.330057 H\n0.579091 0.616905 0.380217 H\n0.313328 0.070703 0.427712 H\n0.087322 0.230352 0.074518 C\n0.401267 0.330410 0.945039 C\n0.470196 0.145369 0.866495 C\n0.638233 0.351620 0.797096 C\n0.701696 0.168408 0.716504 C\n0.152991 0.231328 0.413998 C\n0.920578 0.193303 0.564866 C\n0.082699 0.403523 0.495932 C\n0.343145 0.454905 0.350856 C\n0.467087 0.308808 0.272076 C\n0.856732 0.373458 0.645957 C\n0.185368 0.108962 0.000376 O\n0.709668 0.470691 0.228827 O\n0.338796 0.020544 0.251669 O\n0.192809 0.512051 0.092631 O\n",
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"density_atomic": 0.12589343629143795,
"volume": 270.0696795763954,
"volume_molar": 4.783522427697501,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.565001875,
"spacegroup": 1
},
{
"id": "jvasp-30217",
"created_at": "2022-09-04T14:37:28.052751Z",
"updated_at": "2022-09-04T14:37:28.052778Z",
"structure_string": "Ga2 H10 N4 F4\n1.0\n-0.000000 5.909071 0.000000\n-5.422027 2.954535 -0.165196\n0.140043 0.000000 4.962544\nGa H N F\n2 10 4 4\ndirect\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.888656 0.222687 0.570030 H\n0.952037 0.390014 0.795043 H\n0.365325 0.269349 0.923232 H\n0.270883 0.458235 0.656164 H\n0.657950 0.390014 0.795043 H\n0.634675 0.730652 0.076766 H\n0.342050 0.609987 0.204956 H\n0.047964 0.609987 0.204956 H\n0.111344 0.777314 0.429969 H\n0.729117 0.541766 0.343835 H\n0.642025 0.715952 0.280066 N\n0.144560 0.710880 0.231360 N\n0.855440 0.289121 0.768638 N\n0.357975 0.284049 0.719932 N\n0.157906 0.157442 0.241453 F\n0.315348 0.842559 0.758545 F\n0.842094 0.842559 0.758545 F\n0.684652 0.157442 0.241453 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ga",
"H",
"N",
"F"
],
"chemical_system": "F-Ga-H-N",
"density": 2.942974374282776,
"density_atomic": 0.1258978477773937,
"volume": 158.8589507531773,
"volume_molar": 4.783354812107708,
"formula_full": "Ga2 H10 N4 F4",
"formula_reduced": "GaH5(NF)2",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.590975939,
"spacegroup": 12
}
]
}