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{
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"structure_string": "Ti1 H24 C13 O4\n1.0\n4.892578 0.018107 0.447287\n0.107315 6.342959 1.737824\n0.310317 0.350223 11.456363\nTi H C O\n1 24 13 4\ndirect\n0.943160 0.943092 0.843950 Ti\n0.542461 0.493762 0.170733 H\n0.482956 0.360270 0.064602 H\n0.708789 0.248836 0.503259 H\n0.972553 0.420013 0.106060 H\n0.407679 0.409381 0.509004 H\n0.294183 0.215673 0.326096 H\n0.934638 0.219820 0.345018 H\n0.838552 0.333970 0.864894 H\n0.183621 0.059392 0.135114 H\n0.235961 0.895300 0.281355 H\n0.066033 0.603706 0.769513 H\n0.036887 0.561459 0.208525 H\n0.669371 0.064076 0.211474 H\n0.806114 0.822441 0.194113 H\n0.843076 0.136722 0.010975 H\n0.926684 0.428224 0.632473 H\n0.642818 0.604715 0.628137 H\n0.069103 0.741424 0.476046 H\n0.159545 0.257637 0.927577 H\n0.116650 0.835371 0.637902 H\n0.642994 0.935523 0.434831 H\n0.512024 0.737539 0.383171 H\n0.378848 0.751354 0.739248 H\n0.997639 0.559039 0.397952 H\n0.398577 0.485519 0.105427 C\n0.811130 0.933410 0.249455 C\n0.112368 0.430281 0.172045 C\n0.112701 0.220596 0.276877 C\n0.102138 0.021315 0.232531 C\n0.702432 0.819192 0.383560 C\n0.427445 0.691797 0.002263 C\n0.766665 0.509785 0.576331 C\n0.584349 0.339643 0.557694 C\n0.480953 0.181348 0.677900 C\n0.157597 0.762590 0.733593 C\n0.957252 0.202206 0.919697 C\n0.901205 0.656905 0.455260 C\n0.676507 0.744312 0.958430 O\n0.667114 0.067289 0.741096 O\n0.221198 0.801067 0.964555 O\n0.230395 0.161849 0.712535 O\n",
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{
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"structure_string": "Ti1 H22 C12 O4\n1.0\n4.739351 -0.053845 1.072321\n0.348524 7.181407 1.554908\n-0.115067 -0.376335 9.645480\nTi H C O\n1 22 12 4\ndirect\n0.223274 0.286258 0.837093 Ti\n0.909471 0.358577 0.182126 H\n0.667930 0.183535 0.249230 H\n0.011826 0.074166 0.468140 H\n0.506259 0.441210 0.386507 H\n0.565870 0.989907 0.927343 H\n0.525155 0.676399 0.088682 H\n0.348268 0.749096 0.248009 H\n0.064910 0.628913 0.913304 H\n0.807887 0.884063 0.162265 H\n0.984039 0.666233 0.167837 H\n0.266237 0.425764 0.275875 H\n0.010597 0.820765 0.374215 H\n0.117250 0.623013 0.723793 H\n0.679009 0.192369 0.458812 H\n0.260567 0.009651 0.066124 H\n0.764571 0.823803 0.651587 H\n0.443522 -0.042597 0.661159 H\n0.403489 0.737976 0.512314 H\n0.470203 0.948609 0.395827 H\n0.414826 0.636879 0.806511 H\n0.860909 0.605236 0.433719 H\n0.228493 0.926032 0.906638 H\n0.688141 0.327101 0.192797 C\n0.822105 0.745917 0.377193 C\n0.483185 0.460585 0.273692 C\n0.527844 0.662323 0.203836 C\n0.798140 0.741500 0.221315 C\n0.566963 0.838571 0.466464 C\n0.636480 0.319024 0.044970 C\n0.800343 0.102571 0.529646 C\n0.824502 0.211846 0.644588 C\n0.207212 0.580251 0.821450 C\n0.337653 0.022719 0.949891 C\n0.639148 0.923929 0.588254 C\n0.068318 0.223641 0.672194 O\n0.854619 0.275816 0.950939 O\n0.394086 0.342742 0.018584 O\n0.602449 0.291879 0.707312 O\n",
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{
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"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",
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{
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"structure_string": "Ti1 H12 C7 O4\n1.0\n4.779045 -0.081388 0.619585\n0.025747 5.721700 1.116901\n-0.091476 0.196992 7.896530\nTi H C O\n1 12 7 4\ndirect\n0.958172 0.780676 0.771630 Ti\n0.277888 0.557771 0.537795 H\n-0.055330 0.418033 0.619649 H\n0.031214 0.923988 0.051228 H\n-0.026715 0.180004 0.885298 H\n0.317929 0.062256 0.897458 H\n0.967078 0.680908 0.449352 H\n0.717404 0.329947 0.382239 H\n0.346684 0.003231 0.250340 H\n0.638075 0.128993 0.107684 H\n0.321668 0.493816 0.255226 H\n0.103918 0.340933 0.151056 H\n0.853971 0.058279 0.359898 H\n0.322091 0.380309 0.160067 C\n0.490765 0.154878 0.218237 C\n0.655924 0.151604 0.373318 C\n0.503712 0.034249 0.548345 C\n0.054183 0.588211 0.567984 C\n0.095064 0.018790 0.915388 C\n0.439626 0.524815 0.984759 C\n0.705078 0.570812 0.958560 O\n0.661482 0.957910 0.672255 O\n0.244511 0.009051 0.570086 O\n0.281048 0.594407 0.868612 O\n",
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{
"id": "jvasp-103883",
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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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"structure_string": "Ti1 H16 C9 O4\n1.0\n4.706888 -0.071241 -0.974972\n-1.248160 7.130635 0.100103\n-0.130413 0.227777 7.780105\nTi H C O\n1 16 9 4\ndirect\n0.817750 0.266369 0.245368 Ti\n0.861760 0.406964 0.823676 H\n0.112391 0.345599 0.708449 H\n0.198413 0.723074 0.896799 H\n0.027353 0.681446 0.674100 H\n0.614472 0.593635 0.285006 H\n0.665754 0.718569 0.842456 H\n0.525973 0.562338 0.663907 H\n-0.034022 0.576984 0.418103 H\n0.333583 0.802439 0.471118 H\n0.709305 0.874248 0.550888 H\n0.325217 -0.004955 0.110237 H\n0.643133 0.107130 0.742838 H\n0.269437 0.009565 0.726423 H\n0.629764 0.903322 0.239699 H\n0.930532 0.644732 0.189730 H\n0.635032 0.981940 0.019238 H\n0.090943 0.429911 0.817314 C\n0.195050 0.639812 0.781180 C\n0.488212 0.686723 0.725870 C\n0.499537 0.847600 0.590578 C\n0.254351 0.358511 0.987867 C\n0.362924 0.157203 0.497157 C\n0.825784 0.557293 0.285235 C\n0.561691 0.006979 0.138940 C\n0.445965 0.034477 0.654930 C\n0.518804 0.352551 0.011746 O\n0.553147 0.236427 0.415821 O\n0.106291 0.303699 0.108490 O\n0.094035 0.171476 0.449024 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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{
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"structure_string": "Ti1 H2 C2 O6\n1.0\n4.411506 0.047577 1.967591\n1.334529 4.668161 2.811450\n0.137724 0.131865 5.606368\nTi H C O\n1 2 2 6\ndirect\n0.476893 0.238163 0.013433 Ti\n0.002412 0.672661 0.039018 H\n0.948981 0.212086 0.577420 H\n0.565502 0.791207 0.554846 C\n0.388020 0.696898 0.460514 C\n0.093047 0.465755 0.153744 O\n0.859813 0.097956 0.785066 O\n0.627687 0.036163 0.372395 O\n0.631193 0.624095 0.793618 O\n0.325995 0.879238 0.215494 O\n0.322265 0.458171 0.627628 O\n",
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{
"id": "jvasp-112026",
"created_at": "2022-09-04T14:38:43.370899Z",
"updated_at": "2022-09-04T14:38:43.370929Z",
"structure_string": "Ti1 H20 C11 O4\n1.0\n4.729766 -0.240666 1.099100\n0.080969 6.353156 1.544591\n-0.251441 -0.335518 10.077601\nTi H C O\n1 20 11 4\ndirect\n0.279233 0.299300 0.822441 Ti\n0.289633 0.357248 0.142082 H\n0.563342 0.221820 0.213009 H\n0.304927 0.893318 0.919762 H\n0.382095 0.518432 0.321775 H\n0.232117 0.711257 0.758859 H\n0.983982 0.643726 0.172403 H\n-0.091173 0.405985 0.293731 H\n0.918682 0.607601 0.724029 H\n0.024953 0.677889 0.412321 H\n0.491657 0.696088 0.163284 H\n0.254277 0.590732 0.611165 H\n0.882094 0.994916 0.264062 H\n0.528851 0.903822 0.307182 H\n-0.050377 0.955187 0.990325 H\n0.503392 0.920327 0.555040 H\n0.554291 0.163964 0.441359 H\n0.234759 0.022838 0.064073 H\n0.067479 0.165445 0.449355 H\n0.026144 0.917596 0.559456 H\n0.672028 0.592833 0.475840 H\n0.509026 0.369467 0.151219 C\n0.544194 0.547581 0.225712 C\n0.831624 0.564484 0.263747 C\n0.817934 0.679057 0.383588 C\n0.722080 0.904657 0.348568 C\n0.688190 0.385618 0.008278 C\n0.912691 0.060319 0.527878 C\n0.836371 0.160364 0.652750 C\n0.144084 0.587866 0.718770 C\n0.170550 0.007456 0.967888 C\n0.657342 0.015357 0.470978 C\n0.581250 0.219938 0.682369 O\n0.551854 0.397729 0.908164 O\n0.017660 0.179126 0.722552 O\n0.950740 0.378812 -0.010906 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.4273790094350032,
"density_atomic": 0.11715389364384046,
"volume": 307.2881223175014,
"volume_molar": 5.140367573533586,
"formula_full": "Ti1 H20 C11 O4",
"formula_reduced": "TiH20C11O4",
"formula_anonymous": "AB4C11D20",
"energy_above_hull": 4.707780064814815,
"spacegroup": 1
},
{
"id": "jvasp-112079",
"created_at": "2022-09-04T14:38:44.288476Z",
"updated_at": "2022-09-04T14:38:44.288514Z",
"structure_string": "Ti1 H12 C7 O4\n1.0\n4.763325 -0.089642 0.226653\n1.468425 5.974103 1.000355\n-0.060241 0.244572 7.321376\nTi H C O\n1 12 7 4\ndirect\n0.918022 0.249270 0.227665 Ti\n0.653174 0.557682 0.779890 H\n0.021997 0.864471 0.115001 H\n0.018034 0.772025 0.774012 H\n0.157256 0.738236 0.554671 H\n0.811257 0.080787 0.946889 H\n0.423832 0.400630 0.710116 H\n0.162198 0.104441 0.707498 H\n0.635174 0.922399 0.129563 H\n0.950953 0.605401 0.341370 H\n0.906223 0.410877 0.549855 H\n0.596124 0.573220 0.414292 H\n0.507792 0.943369 0.783356 H\n0.431220 0.536309 0.785187 C\n0.217900 0.753135 0.693571 C\n0.338251 0.966337 0.679762 C\n0.357367 0.453092 0.983814 C\n0.822171 0.486358 0.409463 C\n0.822113 0.996435 0.094287 C\n0.449454 0.048197 0.488512 C\n0.698462 0.080430 0.464907 O\n0.531987 0.431732 0.114476 O\n0.265673 0.090413 0.351307 O\n0.108102 0.404365 0.012538 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.658359979308369,
"density_atomic": 0.11521393370393473,
"volume": 208.30813798678903,
"volume_molar": 5.226920535041444,
"formula_full": "Ti1 H12 C7 O4",
"formula_reduced": "TiH12C7O4",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 4.579515930555555,
"spacegroup": 1
}
]
}