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{
"id": "jvasp-112049",
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"updated_at": "2022-09-04T14:38:43.295744Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.186412 -0.190639 -0.182048\n-1.322724 4.234221 -0.273169\n0.182758 -0.174150 10.694502\nZn H C O\n1 10 7 4\ndirect\n0.126632 0.935526 0.182657 Zn\n0.596979 0.160430 0.526683 H\n0.403554 0.135173 0.769217 H\n0.835416 0.253222 0.819389 H\n0.958097 0.756385 0.710721 H\n0.532634 0.635566 0.654113 H\n0.341278 0.611479 0.887560 H\n0.785450 0.783318 0.920562 H\n0.760659 0.682320 0.430623 H\n0.163741 0.805907 0.505408 H\n0.011144 0.255753 0.593575 H\n0.084045 0.458221 0.349706 C\n0.956455 0.590625 0.465197 C\n0.820980 0.361945 0.565628 C\n0.734810 0.542108 0.680731 C\n0.632980 0.346501 0.793367 C\n0.573185 0.555127 0.906209 C\n0.538178 0.395411 0.026984 C\n0.745101 0.518445 0.120136 O\n0.288440 0.651366 0.282367 O\n0.982563 0.153770 0.325285 O\n0.291410 0.126185 0.028893 O\n",
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{
"id": "jvasp-112138",
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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-112257",
"created_at": "2022-09-04T14:38:47.618807Z",
"updated_at": "2022-09-04T14:38:47.618828Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.559007 -0.043636 -0.292331\n-2.009738 4.217329 -0.790581\n0.245524 0.029155 7.481586\nZn H C O\n1 6 5 4\ndirect\n0.772871 0.679069 0.746637 Zn\n0.710134 0.217887 0.412106 H\n0.462270 0.801992 0.330409 H\n0.140277 0.223644 0.274130 H\n0.398051 0.444258 0.036702 H\n0.130092 0.889152 0.120848 H\n0.721499 0.542509 0.204524 H\n0.274667 0.034292 0.536711 C\n0.458617 0.034204 0.372616 C\n0.293535 0.110953 0.215365 C\n0.527547 0.339225 0.109501 C\n0.692125 0.212790 0.965775 C\n0.347630 0.288370 0.653470 O\n0.032671 0.769695 0.545559 O\n0.622027 0.915921 0.932497 O\n0.894049 0.406803 0.881859 O\n",
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"density_atomic": 0.11140163329376024,
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"formula_full": "Zn1 H6 C5 O4",
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{
"id": "jvasp-112136",
"created_at": "2022-09-04T14:38:44.870649Z",
"updated_at": "2022-09-04T14:38:44.870682Z",
"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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"formula_full": "Zn1 H18 C11 O4",
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{
"id": "jvasp-112111",
"created_at": "2022-09-04T14:38:44.881469Z",
"updated_at": "2022-09-04T14:38:44.881493Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n3.881581 -0.258476 -0.332909\n-1.450868 4.498845 -0.149969\n-0.396934 0.036899 8.252537\nZn H C O\n1 6 5 4\ndirect\n0.346420 0.918027 0.264549 Zn\n0.334931 0.537337 0.650463 H\n0.884621 0.523288 0.573829 H\n0.040895 0.083952 0.819466 H\n0.243745 0.624990 0.938874 H\n0.597290 0.087643 0.743864 H\n0.805756 0.628713 0.866918 H\n0.004043 0.161771 0.482120 C\n0.042497 0.383270 0.622742 C\n0.892889 0.232511 0.775004 C\n0.949449 0.475214 0.909947 C\n0.809396 0.365927 0.068539 C\n0.260105 0.235280 0.392572 O\n0.715821 0.914355 0.455749 O\n0.580404 0.091228 0.069359 O\n0.906223 0.550870 0.194809 O\n",
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"elements": [
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],
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"formula_full": "Zn1 H6 C5 O4",
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{
"id": "jvasp-112135",
"created_at": "2022-09-04T14:38:45.026251Z",
"updated_at": "2022-09-04T14:38:45.026283Z",
"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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"formula_full": "Zn1 H18 C11 O4",
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{
"id": "jvasp-101918",
"created_at": "2022-09-04T14:36:50.894756Z",
"updated_at": "2022-09-04T14:36:50.894786Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.850495 0.147910 0.234598\n1.687996 4.405840 0.169490\n-0.377196 0.197194 12.133855\nZn H C O\n1 12 8 4\ndirect\n0.079574 0.944858 0.172981 Zn\n0.357313 0.601256 0.503575 H\n0.585206 0.718276 0.890914 H\n0.140601 0.752760 0.939128 H\n0.461160 0.644907 0.699064 H\n-0.003481 0.702173 0.738678 H\n0.553392 0.122038 0.626101 H\n0.880986 0.676363 0.531755 H\n0.713782 0.176676 0.825651 H\n0.250126 0.230544 0.867127 H\n0.427655 0.070447 0.428657 H\n0.937519 0.196803 0.439361 H\n0.076170 0.200085 0.657893 H\n0.601047 0.448448 0.033385 C\n0.427456 0.580460 0.923020 C\n0.426264 0.354023 0.837051 C\n0.282149 0.520839 0.726671 C\n0.162168 0.487229 0.524218 C\n0.165986 0.281610 0.429841 C\n0.136414 0.432010 0.315785 C\n0.272259 0.311912 0.634878 C\n0.557358 0.631109 0.111551 O\n0.236411 0.262839 0.232422 O\n0.022592 0.726050 0.309139 O\n0.799165 0.158616 0.041469 O\n",
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"formula_full": "Zn1 H12 C8 O4",
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{
"id": "jvasp-101905",
"created_at": "2022-09-04T14:36:43.072043Z",
"updated_at": "2022-09-04T14:36:43.072061Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.379511 -0.260156 0.668462\n-0.295583 4.470626 0.644040\n0.974557 0.483211 8.154409\nZn H C O\n1 4 4 4\ndirect\n0.265212 0.017298 0.248396 Zn\n0.823935 -0.038086 0.654235 H\n0.304674 0.972278 0.723359 H\n0.680448 0.407811 0.823532 H\n0.157582 0.388458 0.867472 H\n0.463330 0.719847 0.533395 C\n0.522615 0.815168 0.691174 C\n0.440537 0.547412 0.847806 C\n0.386659 0.640124 0.018573 C\n0.650598 0.932679 0.379910 O\n0.228374 0.488153 0.542943 O\n0.420273 0.464461 0.152495 O\n0.306251 0.907512 0.024598 O\n",
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"formula_full": "Zn1 H4 C4 O4",
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},
{
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"created_at": "2022-09-04T14:36:42.174480Z",
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"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",
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"elements": [
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],
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"formula_full": "Zn1 H18 C11 O4",
"formula_reduced": "ZnH18C11O4",
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},
{
"id": "jvasp-101900",
"created_at": "2022-09-04T14:36:41.263510Z",
"updated_at": "2022-09-04T14:36:41.263532Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.452523 0.066254 0.491214\n1.379713 4.251248 0.586566\n0.226760 0.041525 7.595813\nZn H C O\n1 4 4 4\ndirect\n0.328251 0.829714 0.724747 Zn\n0.226370 0.124966 0.302973 H\n0.822151 0.990835 0.298837 H\n0.834698 0.668435 0.150655 H\n0.430433 0.534339 0.146549 H\n0.703785 0.324272 0.486884 C\n0.892176 0.208516 0.304068 C\n0.764632 0.450766 0.145437 C\n0.952945 0.335005 0.962621 C\n0.742440 0.118043 0.624097 O\n0.517696 0.618587 0.495915 O\n0.914234 0.541201 0.825400 O\n0.139033 0.040678 0.953604 O\n",
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"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-101904",
"created_at": "2022-09-04T14:36:42.342338Z",
"updated_at": "2022-09-04T14:36:42.342355Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n5.061003 0.003169 0.001490\n2.527215 3.736602 1.776484\n-0.001419 -0.126348 6.556576\nZn H C O\n1 4 4 4\ndirect\n0.811078 0.859996 0.285677 Zn\n0.050839 0.244188 0.769207 H\n0.935563 0.101611 0.595739 H\n0.435195 0.475709 0.802167 H\n0.177263 0.618130 0.975625 H\n0.337105 0.120829 0.533854 C\n0.144141 0.049470 0.695781 C\n0.333673 0.670415 0.875598 C\n0.597865 0.599190 0.037534 C\n0.247542 0.436408 0.403511 O\n0.594084 0.850198 0.533845 O\n0.823928 0.283649 0.167815 O\n0.584061 0.869892 0.037607 O\n",
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"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.4094243471646397,
"density_atomic": 0.10393839419184965,
"volume": 125.07408933030636,
"volume_molar": 5.793952087507069,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.955601876923077,
"spacegroup": 5
},
{
"id": "jvasp-103931",
"created_at": "2022-09-04T14:36:46.726764Z",
"updated_at": "2022-09-04T14:36:46.726784Z",
"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",
"nsites": 34,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.7180594940634635,
"density_atomic": 0.12578430456380332,
"volume": 270.3039947464487,
"volume_molar": 4.787672659862985,
"formula_full": "Zn1 H18 C11 O4",
"formula_reduced": "ZnH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.575634835294118,
"spacegroup": 1
}
]
}