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{
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"structure_string": "Sn1 H10 C6 O4\n1.0\n4.766386 -0.063273 -0.064045\n-0.854146 6.050266 -0.502140\n0.060752 -0.270936 6.862455\nSn H C O\n1 10 6 4\ndirect\n0.859829 0.845708 0.343503 Sn\n0.909358 0.628495 0.658080 H\n0.093860 0.511454 0.452176 H\n0.250758 0.146794 0.211088 H\n0.909678 0.228327 0.175867 H\n0.715810 0.443011 0.461104 H\n0.760829 0.251087 0.753496 H\n0.529562 0.109611 0.910689 H\n0.197720 0.396621 0.911375 H\n0.412891 0.534007 0.744345 H\n0.019941 0.007138 0.011439 H\n0.030046 0.089369 0.162554 C\n0.898379 0.572808 0.500326 C\n0.369624 0.078471 0.621855 C\n0.593742 0.571370 0.029459 C\n0.537925 0.217240 0.792346 C\n0.416995 0.429913 0.864298 C\n0.854796 0.560296 0.050979 O\n0.103698 0.078999 0.611796 O\n0.489627 0.956774 0.491277 O\n0.476565 0.708162 0.150139 O\n",
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{
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"structure_string": "Sn1 H10 C10 O4\n1.0\n4.572614 0.015582 1.064623\n1.242291 6.332212 -0.053766\n0.046925 -0.248806 8.526456\nSn H C O\n1 10 10 4\ndirect\n0.532878 0.226721 0.837080 Sn\n0.232665 0.911775 0.916031 H\n0.605735 0.843805 0.946272 H\n0.319341 0.024362 0.090956 H\n0.833064 0.541675 0.758062 H\n0.459975 0.609610 0.727839 H\n0.746361 0.429037 0.583166 H\n0.681741 0.068495 0.387777 H\n0.986967 0.810165 0.157663 H\n0.383949 0.385013 0.286318 H\n0.078740 0.643327 0.516439 H\n0.885975 0.430133 0.069145 C\n0.277215 0.678607 0.436875 C\n0.447983 0.534643 0.309442 C\n0.704915 0.582150 0.208627 C\n0.788485 0.774894 0.237227 C\n0.660946 0.485862 0.710973 C\n0.360792 0.871347 0.465479 C\n0.179771 0.023343 0.604987 C\n0.404774 0.967563 0.963145 C\n0.617710 0.918862 0.364655 C\n0.779477 0.272436 0.030605 O\n0.140116 0.465876 -0.004091 O\n0.286267 0.181041 0.643523 O\n0.925667 0.987567 0.678258 O\n",
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{
"id": "jvasp-103875",
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"structure_string": "Sn1 H2 C2 O6\n1.0\n4.444292 0.062857 1.928997\n1.397873 4.774620 2.768152\n0.192800 0.142391 5.685534\nSn H C O\n1 2 2 6\ndirect\n0.522899 0.081687 0.666418 Sn\n-0.004961 0.689441 0.598643 H\n0.051160 0.149764 0.058737 H\n0.436220 0.532982 0.118260 C\n0.609569 0.629643 0.215328 C\n0.944717 0.893092 0.469352 O\n0.101176 0.278905 0.854998 O\n0.370138 0.694479 0.881984 O\n0.369815 0.296600 0.282722 O\n0.675630 0.865776 0.053988 O\n0.675992 0.465021 0.451844 O\n",
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{
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"created_at": "2022-09-04T14:36:50.503101Z",
"updated_at": "2022-09-04T14:36:50.503122Z",
"structure_string": "Sn1 H12 C7 O6\n1.0\n4.583779 -0.154516 -0.613242\n-1.847818 5.058086 -0.749760\n-0.312263 0.392951 9.769172\nSn H C O\n1 12 7 6\ndirect\n0.098492 0.372941 0.629594 Sn\n0.522917 0.827413 0.628699 H\n0.051097 0.902194 0.623557 H\n0.907056 0.001095 0.186122 H\n0.254371 0.570075 0.165574 H\n0.445295 0.854966 0.295479 H\n0.755017 0.706897 0.062085 H\n0.697218 0.406589 0.243234 H\n0.974888 0.278514 0.011057 H\n0.833974 0.008816 0.875479 H\n0.317759 0.829589 0.946880 H\n0.427835 0.110064 0.077742 H\n0.894785 0.696663 0.365861 H\n0.521013 0.980888 0.020485 C\n0.756411 0.141717 0.939409 C\n0.658076 0.560428 0.310585 C\n0.487750 0.708628 0.223957 C\n0.494025 0.429100 0.419950 C\n0.652435 0.305694 0.840398 C\n0.685113 0.849576 0.123183 C\n0.633203 0.346179 0.519333 O\n0.889143 0.979244 0.589770 O\n0.323538 0.764254 0.664837 O\n0.859433 0.464349 0.783961 O\n0.367526 0.291035 0.817377 O\n0.206861 0.402577 0.416656 O\n",
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{
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"structure_string": "Sn1 H18 C10 O6\n1.0\n4.764775 -0.035648 0.676569\n-0.118911 6.205529 1.933976\n-0.069304 0.278991 10.276587\nSn H C O\n1 18 10 6\ndirect\n0.552879 0.590947 0.102814 Sn\n0.966829 0.645879 0.537914 H\n0.693821 0.606186 0.862320 H\n0.003065 0.723732 0.684844 H\n0.275542 0.063707 0.517029 H\n0.910375 0.058651 0.510000 H\n0.966255 0.990725 0.294201 H\n0.304534 0.876170 0.317516 H\n0.419390 0.078547 0.738001 H\n0.829369 0.554113 0.290905 H\n0.289095 0.376826 0.518794 H\n0.636578 0.377427 0.553271 H\n0.528161 0.739959 0.484559 H\n0.489331 0.675758 0.666724 H\n0.085747 0.235370 0.998078 H\n0.754388 0.119799 0.992646 H\n0.935277 0.378741 0.766408 H\n0.918515 0.116954 0.751793 H\n0.459323 0.287723 0.809433 H\n0.979904 0.127709 0.955976 C\n0.031626 0.219303 0.795557 C\n0.397692 0.646769 0.581461 C\n0.419053 0.405565 0.592090 C\n0.344054 0.240246 0.737833 C\n0.107897 0.979623 0.489277 C\n0.101036 0.739235 0.578698 C\n0.308275 0.216914 0.250071 C\n0.092888 0.903555 0.004848 C\n0.165055 0.003583 0.332959 C\n0.171614 0.396498 0.218963 O\n0.528563 0.533833 0.925801 O\n0.673602 0.651654 0.264772 O\n0.965099 0.741851 0.992333 O\n0.330792 0.884351 0.052256 O\n0.572484 0.229945 0.209211 O\n",
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{
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"structure_string": "Sn1 H16 C9 O6\n1.0\n4.551770 -0.038473 -0.064664\n0.307901 6.773983 2.405101\n0.016435 -0.209437 8.916271\nSn H C O\n1 16 9 6\ndirect\n0.022383 0.113500 0.121667 Sn\n0.929151 0.570240 0.530352 H\n0.833112 0.423482 0.720198 H\n0.060149 0.762432 0.266052 H\n0.417149 0.289394 0.586112 H\n0.784185 0.219473 0.558165 H\n0.796006 0.472783 0.297494 H\n0.432993 0.557072 0.320197 H\n0.329948 0.325120 0.922976 H\n0.765395 0.910896 0.526048 H\n0.379606 0.703209 0.496159 H\n0.355322 0.587798 0.700104 H\n0.498361 0.645266 0.939482 H\n0.833398 0.675921 0.030928 H\n-0.002746 0.684653 0.784020 H\n0.962247 0.934463 0.768598 H\n0.453293 0.941776 0.633505 H\n0.673969 0.748281 0.934619 C\n0.836741 0.803354 0.777582 C\n0.511147 0.654856 0.606923 C\n0.636987 0.839307 0.630801 C\n0.626694 0.344694 0.531778 C\n0.743629 0.498862 0.600942 C\n0.458267 0.285013 0.277865 C\n0.549260 0.923024 0.974958 C\n0.583976 0.427679 0.350919 C\n0.604977 0.210805 0.187890 O\n0.133888 0.355360 0.955581 O\n0.925737 0.862388 0.282275 O\n0.699679 0.077705 0.948548 O\n0.294279 0.909403 0.035674 O\n0.187788 0.241018 0.300515 O\n",
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{
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"structure_string": "Ti1 H14 C9 O6\n1.0\n5.616824 -0.417991 -1.441161\n-0.526860 5.803068 0.329291\n-0.471263 0.175434 7.913137\nTi H C O\n1 14 9 6\ndirect\n-0.020237 0.516768 0.091448 Ti\n0.006401 -0.088946 0.618507 H\n0.152359 0.129336 0.502007 H\n0.297185 0.007927 0.903579 H\n0.157795 0.244541 0.801248 H\n0.476228 0.266814 0.474950 H\n0.553351 0.567689 0.492655 H\n0.604476 0.125653 0.230425 H\n0.534545 0.899466 0.635481 H\n0.767916 0.887366 0.284553 H\n0.703400 0.021328 0.454587 H\n0.961445 0.064080 0.097459 H\n0.632935 0.762252 0.016445 H\n0.784828 0.412134 0.491092 H\n0.315647 0.674481 0.683752 H\n0.185629 0.006989 0.616898 C\n0.289733 0.134758 0.791441 C\n0.626226 0.399464 0.540563 C\n0.632054 0.969693 0.317482 C\n0.399554 0.808130 0.285649 C\n0.265785 0.741857 0.408662 C\n0.535049 0.288764 0.840965 C\n0.696880 0.386752 0.733704 C\n0.338992 0.826528 0.593866 C\n0.067282 0.587864 0.351704 O\n0.808977 0.785101 0.033009 O\n0.052821 0.220649 0.139464 O\n0.305842 0.709677 0.129210 O\n0.912465 0.487556 0.822575 O\n0.619954 0.342963 0.003946 O\n",
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"structure_string": "Ti1 H18 C10 O4\n1.0\n4.853474 0.105298 0.984339\n0.899336 6.539061 1.421801\n-0.221833 -0.099609 8.851490\nTi H C O\n1 18 10 4\ndirect\n0.252022 0.259730 0.813203 Ti\n0.429357 0.623734 0.126061 H\n0.481583 0.389806 0.253497 H\n0.945114 0.635280 0.087996 H\n0.000754 0.399109 0.210457 H\n0.870743 0.579803 0.675575 H\n0.004979 0.657836 0.360491 H\n0.696383 0.557971 0.434050 H\n0.223581 0.564966 0.577494 H\n0.129581 0.662718 0.758426 H\n0.423501 0.859063 0.280471 H\n-0.019469 0.920204 0.920738 H\n0.507418 0.881756 0.550871 H\n0.439639 0.117678 0.429004 H\n0.205189 0.955016 0.050068 H\n0.953155 0.133569 0.368623 H\n0.024250 0.897301 0.491158 H\n0.353117 0.853983 0.874061 H\n0.731329 0.958176 0.200652 H\n0.585030 0.486609 0.153369 C\n0.848584 0.540187 0.190904 C\n0.800583 0.650215 0.331191 C\n0.631260 0.866924 0.305449 C\n0.594576 0.977998 0.445092 C\n0.636486 0.376074 0.015577 C\n0.844906 0.141034 0.610032 C\n0.090084 0.552870 0.691267 C\n0.181602 0.959788 0.927889 C\n0.864605 0.033815 0.472163 C\n0.877574 0.328120 0.949266 O\n0.066012 0.169952 0.646009 O\n0.602278 0.198079 0.685502 O\n0.418065 0.336635 0.972123 O\n",
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{
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"structure_string": "Ti1 H6 C4 O4\n1.0\n4.932412 0.094216 -1.962445\n-1.130246 4.716674 -2.607193\n0.127970 0.210108 6.133743\nTi H C O\n1 6 4 4\ndirect\n0.522916 0.007834 0.251904 Ti\n0.873149 0.175562 0.728960 H\n-0.011366 0.874432 0.540331 H\n0.043751 0.187881 0.524713 H\n0.057335 0.585720 0.963244 H\n0.002120 0.914733 0.978942 H\n0.172805 0.698670 0.774700 H\n0.905878 0.056930 0.544820 C\n0.140047 0.763866 0.958812 C\n0.464551 0.548865 0.358202 C\n0.581284 0.442715 0.145589 C\n0.419538 0.370620 0.430948 O\n0.421443 0.790669 0.440573 O\n0.626311 0.191843 0.072866 O\n0.624380 0.602253 0.063202 O\n",
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{
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"structure_string": "Ti1 H8 C5 O4\n1.0\n5.221229 0.109486 -0.218201\n-0.834961 5.416460 -1.253609\n0.019245 -0.085337 6.099277\nTi H C O\n1 8 5 4\ndirect\n0.048553 0.113197 0.864565 Ti\n0.266063 0.080338 0.260674 H\n0.124613 0.783942 0.091848 H\n0.450165 0.446272 0.911268 H\n0.422381 0.927006 0.014467 H\n0.225211 0.498324 0.701539 H\n0.470363 0.564597 0.392129 H\n0.675253 0.710683 0.222388 H\n0.418644 0.246238 0.633210 H\n0.314115 0.358122 0.764192 C\n0.237629 0.961247 0.088599 C\n0.800001 0.376084 0.290290 C\n0.811478 0.785960 0.563138 C\n0.672403 0.610742 0.357165 C\n0.691835 0.921004 0.713633 O\n0.880601 0.328589 0.082412 O\n0.823131 0.243366 0.421272 O\n0.060112 0.814236 0.589833 O\n",
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"updated_at": "2022-09-04T14:36:55.549211Z",
"structure_string": "Ti1 H16 C9 O4\n1.0\n5.011753 0.104413 -0.731091\n-0.948948 6.577363 -1.619150\n-0.747406 0.189600 8.001488\nTi H C O\n1 16 9 4\ndirect\n0.304079 0.364663 0.699405 Ti\n0.633315 0.701222 -0.002126 H\n0.939445 0.599386 0.629650 H\n0.103743 0.068703 0.409430 H\n0.837944 0.179939 0.491068 H\n0.006427 -0.005625 0.591905 H\n0.858297 0.829477 0.198173 H\n0.116224 0.689718 0.857082 H\n0.267590 0.755512 0.689476 H\n0.451981 0.882370 0.328300 H\n0.728854 0.602879 0.371506 H\n0.547066 0.457421 0.163956 H\n0.056501 0.068864 0.066252 H\n0.845513 0.933895 0.862327 H\n0.425022 0.017168 -0.033971 H\n0.642097 0.145422 0.173709 H\n0.235619 0.728401 0.131028 H\n0.624295 0.022265 0.058667 C\n0.856812 0.062405 0.973716 C\n0.527105 0.570150 0.277588 C\n0.446852 0.759630 0.214636 C\n0.871820 0.242668 0.894945 C\n0.320545 0.470694 0.352756 C\n0.142501 0.639034 0.724632 C\n0.033441 0.119584 0.527681 C\n0.649819 0.822328 0.114987 C\n0.425560 0.425992 0.508161 O\n0.102938 0.304359 0.873942 O\n0.656164 0.321503 0.840009 O\n0.075146 0.428663 0.277035 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"C",
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],
"chemical_system": "C-H-O-Ti",
"density": 1.491997828181286,
"density_atomic": 0.11417382359336564,
"volume": 262.7572507937207,
"volume_molar": 5.274537166634692,
"formula_full": "Ti1 H16 C9 O4",
"formula_reduced": "TiH16C9O4",
"formula_anonymous": "AB4C9D16",
"energy_above_hull": 4.656744411111111,
"spacegroup": 1
},
{
"id": "jvasp-103890",
"created_at": "2022-09-04T14:36:56.672224Z",
"updated_at": "2022-09-04T14:36:56.672242Z",
"structure_string": "Ti1 H24 C13 O4\n1.0\n4.899813 -0.017654 -0.655557\n-0.682333 6.788775 -2.233653\n-0.121746 -0.207251 10.969320\nTi H C O\n1 24 13 4\ndirect\n0.478775 0.587605 0.883875 Ti\n0.962537 0.813497 0.540670 H\n0.310015 0.527589 0.633115 H\n0.202561 0.762161 0.727608 H\n0.488061 0.673376 0.137283 H\n0.137031 0.613612 0.052039 H\n0.861368 0.864953 0.395308 H\n0.023706 0.532134 0.718339 H\n0.511907 0.082737 0.514981 H\n0.865290 0.172020 0.574357 H\n0.877730 0.034492 0.751893 H\n0.524752 0.930410 0.696290 H\n0.346646 0.417383 0.054171 H\n0.004600 0.187318 0.373110 H\n0.698671 0.091082 0.258071 H\n0.415024 0.713032 0.514892 H\n0.419928 0.682878 0.349732 H\n-0.004274 0.510446 0.329872 H\n0.140777 0.992106 0.167859 H\n0.684127 0.418617 0.219913 H\n0.062884 0.119474 0.973633 H\n0.789093 0.244280 0.042467 H\n0.770848 0.479370 0.513026 H\n0.463240 0.367913 0.402920 H\n0.241050 0.244470 0.197974 H\n0.549220 0.682918 0.440529 C\n0.643853 0.476897 0.421119 C\n0.806966 0.407867 0.308867 C\n0.909153 0.118722 0.036400 C\n0.060593 0.134167 0.173953 C\n0.886033 0.196626 0.282443 C\n0.726135 0.928326 0.974475 C\n0.706608 0.051603 0.563883 C\n0.786996 0.850957 0.482206 C\n0.586405 0.243102 0.781058 C\n0.224167 0.607845 0.720604 C\n0.346165 0.569440 0.052315 C\n0.676241 0.052143 0.702554 C\n0.767581 0.393758 0.846741 O\n0.831130 0.768719 0.914003 O\n0.470497 0.906664 0.979853 O\n0.334702 0.273133 0.783342 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Ti",
"density": 1.3409213086061826,
"density_atomic": 0.1160731592039553,
"volume": 361.84075877697666,
"volume_molar": 5.1882285287146646,
"formula_full": "Ti1 H24 C13 O4",
"formula_reduced": "TiH24C13O4",
"formula_anonymous": "AB4C13D24",
"energy_above_hull": 4.744183150793651,
"spacegroup": 1
}
]
}