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{
"id": "jvasp-101916",
"created_at": "2022-09-04T14:36:48.165639Z",
"updated_at": "2022-09-04T14:36:48.165649Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.847093 0.126378 0.202827\n1.701621 4.384591 0.131060\n-0.367099 0.207818 12.147636\nZn H C O\n1 12 8 4\ndirect\n0.581274 0.903612 0.181545 Zn\n0.409210 0.615036 0.488582 H\n0.725327 0.646727 0.916541 H\n0.234992 0.777154 0.926135 H\n0.585165 0.644503 0.698049 H\n0.107638 0.725048 0.728827 H\n0.659967 0.143034 0.616118 H\n0.945370 0.671038 0.529240 H\n0.775802 0.168188 0.823355 H\n0.298934 0.246343 0.850521 H\n0.513396 0.092268 0.415941 H\n0.067074 0.130648 0.462684 H\n0.195137 0.202139 0.654869 H\n0.521450 0.414913 0.039076 C\n0.494485 0.564898 0.925301 C\n0.496124 0.358284 0.830660 C\n0.387400 0.534383 0.720251 C\n0.231591 0.492990 0.517893 C\n0.228013 0.265973 0.431507 C\n0.056338 0.399079 0.320951 C\n0.375515 0.324907 0.628030 C\n0.418345 0.584980 0.122580 O\n0.099544 0.216341 0.242176 O\n0.859432 0.690352 0.313454 O\n0.636312 0.119574 0.045211 O\n",
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{
"id": "jvasp-101924",
"created_at": "2022-09-04T14:36:55.099568Z",
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"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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"formula_full": "Zn1 H16 C10 O4",
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{
"id": "jvasp-101914",
"created_at": "2022-09-04T14:36:47.430153Z",
"updated_at": "2022-09-04T14:36:47.430171Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.457697 -0.016288 -0.430454\n-2.184252 4.351939 -0.360312\n-0.026727 0.590933 9.607275\nZn H C O\n1 10 7 4\ndirect\n0.902239 0.355219 0.820640 Zn\n0.968588 0.196297 0.478286 H\n0.386911 0.627440 0.191512 H\n0.089846 0.671172 0.285015 H\n0.471445 0.224628 0.341933 H\n0.761035 0.200373 0.236044 H\n0.122170 0.093326 0.109213 H\n0.891153 0.697886 0.051239 H\n0.431854 0.999980 0.586388 H\n0.310456 0.625517 0.507633 H\n0.844635 0.830438 0.395307 H\n0.732778 0.780317 0.664311 C\n0.525231 0.842626 0.547280 C\n0.748539 0.988873 0.431399 C\n0.573545 0.070050 0.305746 C\n0.292733 0.792997 0.220662 C\n0.142589 0.880550 0.086959 C\n0.366913 0.928739 0.973041 C\n0.602345 0.197977 0.968080 O\n0.948454 0.999194 0.748007 O\n0.699339 0.507161 0.668097 O\n0.331575 0.701883 0.893398 O\n",
"nsites": 22,
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"formula_full": "Zn1 H10 C7 O4",
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"formula_anonymous": "AB4C7D10",
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},
{
"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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"density_atomic": 0.10393839419184965,
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"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 5
},
{
"id": "jvasp-101915",
"created_at": "2022-09-04T14:36:48.135075Z",
"updated_at": "2022-09-04T14:36:48.135101Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.843271 0.171676 0.255119\n1.646673 4.414282 0.172452\n-0.411211 0.202999 12.132880\nZn H C O\n1 12 8 4\ndirect\n0.560341 0.947015 0.187997 Zn\n0.385813 0.660777 0.493966 H\n0.697477 0.696744 0.920672 H\n0.207482 0.821219 0.932570 H\n0.557602 0.692317 0.702785 H\n0.080463 0.769199 0.735164 H\n0.637121 0.189124 0.622337 H\n0.921398 0.714730 0.535443 H\n0.753564 0.215773 0.828819 H\n0.277308 0.290127 0.857794 H\n0.494217 0.138072 0.421993 H\n0.048265 0.173323 0.469995 H\n0.171813 0.246497 0.662070 H\n0.501638 0.460055 0.044956 C\n0.469594 0.610699 0.930871 C\n0.472453 0.404619 0.836698 C\n0.361701 0.579769 0.726118 C\n0.208784 0.537272 0.524024 C\n0.207535 0.310783 0.437996 C\n0.035936 0.442839 0.327569 C\n0.351662 0.370543 0.634399 C\n0.402186 0.629184 0.128402 O\n0.080925 0.260083 0.249293 O\n0.838164 0.732706 0.319561 O\n0.616926 0.165768 0.051615 O\n",
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"formula_full": "Zn1 H12 C8 O4",
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},
{
"id": "jvasp-103920",
"created_at": "2022-09-04T14:36:42.272869Z",
"updated_at": "2022-09-04T14:36:42.272902Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.087389 0.105366 0.267174\n1.717864 4.080267 0.230123\n0.312191 -0.297183 11.300476\nZn H C O\n1 10 7 4\ndirect\n0.954397 0.035467 0.197310 Zn\n0.248531 0.801334 0.583089 H\n0.188051 0.782163 0.812992 H\n0.882310 0.598125 0.811206 H\n0.349884 0.123143 0.689771 H\n0.657198 0.304009 0.693826 H\n0.625455 0.265345 0.911711 H\n0.316418 0.088179 0.914183 H\n0.741343 0.277437 0.479377 H\n0.404585 0.146977 0.456513 H\n0.943863 0.618682 0.575316 H\n0.379757 0.563019 0.354094 C\n0.452363 0.370548 0.469223 C\n0.230849 0.560579 0.579991 C\n0.367551 0.364337 0.692865 C\n0.171364 0.541524 0.808853 C\n0.334127 0.328607 0.915614 C\n0.187331 0.471550 0.038670 C\n0.019145 0.786148 0.049540 O\n0.606826 0.477828 0.264053 O\n0.081196 0.819488 0.351970 O\n0.256180 0.268489 0.125207 O\n",
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},
{
"id": "jvasp-101922",
"created_at": "2022-09-04T14:36:53.933192Z",
"updated_at": "2022-09-04T14:36:53.933215Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.553613 0.095437 0.552346\n2.460388 4.450586 0.845314\n0.545781 0.252527 12.058698\nZn H C O\n1 14 9 4\ndirect\n0.772006 0.889473 0.831032 Zn\n0.708999 0.012416 0.373557 H\n0.813020 0.712775 0.116463 H\n0.147622 0.657501 0.190883 H\n0.528653 0.567300 0.303935 H\n0.858759 0.529172 0.374745 H\n0.021877 -0.015127 0.450950 H\n0.498409 0.057461 0.572846 H\n0.219073 0.309576 0.000066 H\n0.567885 0.236483 0.072924 H\n0.958313 0.168263 0.184877 H\n0.289800 0.114037 0.259769 H\n0.843235 0.278321 0.617283 H\n0.552708 0.638402 0.543332 H\n0.249523 0.407797 0.487467 H\n0.359213 0.653265 0.960544 C\n0.315432 0.413549 0.045071 C\n0.064795 0.540422 0.146868 C\n0.035736 0.287040 0.230228 C\n0.505249 0.254533 0.518655 C\n0.768781 0.144833 0.418272 C\n0.580848 0.422681 0.591891 C\n0.338096 0.493711 0.696472 C\n0.785394 0.401405 0.332881 C\n0.107132 0.889882 0.914971 O\n0.407764 0.307432 0.788231 O\n0.056602 0.745472 0.688894 O\n0.661378 0.610485 0.938679 O\n",
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"formula_full": "Zn1 H14 C9 O4",
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},
{
"id": "jvasp-101910",
"created_at": "2022-09-04T14:37:13.574387Z",
"updated_at": "2022-09-04T14:37:13.574424Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.331670 0.000553 0.652302\n1.914625 4.419074 1.051339\n0.164967 -0.175734 7.493478\nZn H C O\n1 6 5 4\ndirect\n0.518107 0.279592 0.724520 Zn\n0.219836 0.630682 0.405074 H\n0.978795 0.025993 0.394373 H\n0.456491 0.110732 0.173247 H\n0.896611 0.565930 0.234817 H\n0.211047 -0.028441 0.088192 H\n0.650265 0.447557 0.133512 H\n0.424226 0.874688 0.523674 C\n0.235373 0.851491 0.380295 C\n0.397744 0.911561 0.185103 C\n0.712189 0.642591 0.132841 C\n0.908896 0.685366 0.948280 C\n0.607104 0.645256 0.626772 O\n0.398507 0.141825 0.529162 O\n0.868548 0.945228 0.858466 O\n0.128898 0.439477 0.900603 O\n",
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],
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"formula_full": "Zn1 H6 C5 O4",
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},
{
"id": "jvasp-101907",
"created_at": "2022-09-04T14:37:10.290241Z",
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.855453 0.255493 0.097837\n1.247725 4.381752 0.366285\n-0.742041 0.123969 8.452996\nZn H C O\n1 6 5 4\ndirect\n0.765573 0.857513 0.760621 Zn\n0.828257 0.503014 0.379861 H\n0.284151 0.481730 0.437623 H\n0.085573 0.037819 0.219002 H\n0.936603 0.601196 0.097543 H\n0.538484 0.023637 0.277788 H\n0.395676 0.565317 0.144436 H\n0.143416 0.117588 0.544875 C\n0.114845 0.340811 0.401191 C\n0.250945 0.182496 0.252612 C\n0.217287 0.427573 0.115581 C\n0.324272 0.310163 0.957484 C\n0.884648 0.189992 0.635611 O\n0.429001 0.869236 0.571602 O\n0.546773 0.030108 0.955800 O\n0.208602 0.494395 0.831181 O\n",
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],
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"formula_full": "Zn1 H6 C5 O4",
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{
"id": "jvasp-97540",
"created_at": "2022-09-04T14:35:59.861427Z",
"updated_at": "2022-09-04T14:35:59.861457Z",
"structure_string": "Zn2 H16 C8 O16\n1.0\n4.354798 6.734920 -0.699570\n-4.354798 6.734920 0.699570\n0.022317 0.000000 6.599075\nZn H C O\n2 16 8 16\ndirect\n0.500000 -0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.488115 0.759853 0.253876 H\n0.759853 0.488114 0.246124 H\n0.511886 0.240146 0.746123 H\n0.240147 0.511885 0.753876 H\n0.712004 0.417062 0.045557 H\n0.417062 0.712004 0.454443 H\n0.287996 0.582938 0.954442 H\n0.582939 0.287996 0.545557 H\n0.151136 0.350991 0.389769 H\n0.649009 0.848864 0.889769 H\n0.848864 0.649008 0.610230 H\n0.553375 0.145053 0.122383 H\n0.145053 0.553375 0.377617 H\n0.446625 0.854947 0.877616 H\n0.854947 0.446624 0.622382 H\n0.350991 0.151136 0.110231 H\n0.132617 0.900872 0.003336 C\n0.867383 0.099128 0.996663 C\n0.099128 0.867382 0.503336 C\n0.900872 0.132617 0.496663 C\n0.900352 0.949046 0.504425 C\n0.050954 0.099648 0.004425 C\n0.099648 0.050954 0.495574 C\n0.949047 0.900351 0.995574 C\n0.216660 0.705603 0.505924 O\n0.294397 0.783340 0.005924 O\n0.783340 0.294397 0.494076 O\n0.880487 0.784382 0.989654 O\n0.784383 0.880486 0.510345 O\n0.119514 0.215618 0.010345 O\n0.215618 0.119513 0.489654 O\n0.514057 0.746751 0.403884 O\n0.253249 0.485943 0.903884 O\n0.485943 0.253248 0.596115 O\n0.098985 0.473371 0.307558 O\n0.473372 0.098985 0.192442 O\n0.901015 0.526628 0.692442 O\n0.526629 0.901015 0.807557 O\n0.746752 0.514057 0.096116 O\n0.705603 0.216660 0.994075 O\n",
"nsites": 42,
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"elements": [
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],
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"formula_full": "Zn2 H16 C8 O16",
"formula_reduced": "ZnH8(CO2)4",
"formula_anonymous": "AB4C8D8",
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"spacegroup": 15
},
{
"id": "jvasp-112030",
"created_at": "2022-09-04T14:38:41.935612Z",
"updated_at": "2022-09-04T14:38:41.935639Z",
"structure_string": "Zn1 H8 C6 O4\n1.0\n4.057300 0.235281 0.158963\n1.441686 4.134755 0.902341\n0.308391 0.207759 10.236466\nZn H C O\n1 8 6 4\ndirect\n0.812364 0.031039 0.223845 Zn\n0.468331 0.620007 0.528730 H\n-0.001392 0.745477 0.518969 H\n0.516257 0.035910 0.641526 H\n0.504948 0.433326 0.780247 H\n0.528036 0.845794 0.885763 H\n0.066898 0.014725 0.908935 H\n0.047459 0.176837 0.643423 H\n0.036583 0.577356 0.785660 H\n0.394958 0.118149 0.032300 C\n0.305316 0.074601 0.899222 C\n0.277922 0.357810 0.778502 C\n0.299086 0.412345 0.393417 C\n0.251205 0.533169 0.522929 C\n0.272874 0.254866 0.646363 C\n0.603367 0.269490 0.035332 O\n0.059996 0.536534 0.301663 O\n0.595955 0.172070 0.386113 O\n0.307531 0.966804 0.143239 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.0784457445172526,
"density_atomic": 0.11349795296388511,
"volume": 167.40390028043743,
"volume_molar": 5.3059465855884085,
"formula_full": "Zn1 H8 C6 O4",
"formula_reduced": "ZnH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.274336021052632,
"spacegroup": 1
},
{
"id": "jvasp-112014",
"created_at": "2022-09-04T14:38:42.708621Z",
"updated_at": "2022-09-04T14:38:42.708643Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.400509 0.021239 0.531141\n2.052486 4.374434 0.467124\n0.127107 0.108510 7.429993\nZn H C O\n1 6 5 4\ndirect\n0.024048 -0.001278 0.258615 Zn\n0.576095 0.283490 0.577711 H\n0.872132 0.262060 0.718364 H\n0.208417 0.820083 0.650335 H\n0.007398 0.730738 0.953392 H\n0.510631 0.833761 0.776406 H\n0.231820 0.350889 0.879423 H\n0.872753 0.522237 0.470165 C\n0.682623 0.422420 0.629134 C\n0.409647 0.680957 0.737163 C\n0.257012 0.555887 0.909217 C\n0.485491 0.471677 0.059647 C\n0.082780 0.325537 0.361162 O\n0.825267 0.802370 0.456284 O\n0.454192 0.671815 0.166970 O\n0.723003 0.199892 0.063968 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.2813921745471224,
"density_atomic": 0.11243638586284609,
"volume": 142.30268855775364,
"volume_molar": 5.356042631382712,
"formula_full": "Zn1 H6 C5 O4",
"formula_reduced": "ZnH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.144438399999999,
"spacegroup": 1
}
]
}