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{
"id": "jvasp-101889",
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"structure_string": "Ti1 H8 C5 O4\n1.0\n4.503296 0.150732 0.421744\n0.240391 5.762707 2.347312\n0.208634 0.195833 6.411518\nTi H C O\n1 8 5 4\ndirect\n0.606594 0.104352 0.080555 Ti\n0.080180 0.001746 0.803152 H\n0.885512 0.745483 0.991592 H\n0.565592 0.472396 0.195793 H\n0.711083 0.965222 0.752243 H\n0.872406 0.285580 0.343269 H\n0.453816 0.530926 0.550557 H\n0.336084 0.731692 0.668738 H\n0.495200 0.198371 0.434897 H\n0.653225 0.290570 0.285265 C\n0.862514 0.934583 0.885121 C\n0.083477 0.432003 0.796423 C\n0.119721 0.781562 0.379060 C\n0.249674 0.618085 0.598502 C\n0.324839 0.856682 0.209918 O\n0.811425 0.398653 0.806046 O\n0.242991 0.302353 0.959931 O\n0.849406 0.846647 0.361134 O\n",
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{
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"structure_string": "Ti1 H10 C6 O4\n1.0\n4.887312 -0.106809 0.032836\n1.889750 5.712987 1.681233\n-0.043366 0.215934 6.771230\nTi H C O\n1 10 6 4\ndirect\n0.656470 0.192550 0.290577 Ti\n0.223785 0.461776 0.708520 H\n0.717833 0.096186 0.910653 H\n0.499918 0.676883 0.841043 H\n0.181178 0.881377 0.869406 H\n0.896467 0.678196 0.702122 H\n0.918157 0.504024 0.394954 H\n0.725832 0.355840 0.590843 H\n0.531893 0.596282 0.369759 H\n0.958556 0.864159 0.118986 H\n0.579638 0.900378 0.109251 H\n0.744815 -0.007173 0.075630 C\n0.727004 0.444997 0.423128 C\n0.077827 0.447664 0.003383 C\n0.268196 0.929481 0.560574 C\n0.277160 0.765748 0.775824 C\n0.109786 0.590394 0.786141 C\n0.851241 0.395811 0.041784 O\n0.051904 0.990560 0.432348 O\n0.485914 0.006642 0.518681 O\n0.295618 0.377118 0.141819 O\n",
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{
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"structure_string": "Sn1 H20 C11 O6\n1.0\n4.864703 -0.049261 0.432993\n0.059459 6.558795 2.452150\n0.022234 -0.252173 9.778181\nSn H C O\n1 20 11 6\ndirect\n0.970591 0.631015 0.998281 Sn\n0.493758 0.861650 0.406558 H\n0.643341 0.410222 0.183931 H\n0.193224 0.815534 0.527990 H\n0.934358 0.005504 0.292135 H\n0.038877 0.753055 0.319123 H\n0.431207 0.097040 0.144930 H\n0.150005 0.037600 0.062915 H\n0.725578 0.167412 0.436407 H\n0.467393 0.500761 0.402812 H\n0.296581 0.848061 0.809107 H\n0.098698 0.163389 0.483901 H\n0.544843 0.067577 0.609251 H\n0.931516 0.487104 0.479285 H\n0.713096 0.622778 0.568553 H\n0.323770 0.401657 0.582687 H\n0.463447 0.187357 0.822037 H\n0.728664 0.188275 0.933498 H\n0.021098 0.407153 0.735600 H\n0.930417 0.189239 0.698504 H\n0.293171 0.242135 0.316175 H\n0.630140 0.280420 0.835692 C\n0.849684 0.333865 0.707127 C\n0.756679 0.469848 0.562134 C\n0.507696 0.394513 0.510744 C\n0.292226 0.133369 0.427594 C\n0.115697 0.906581 0.299213 C\n0.286782 0.976484 0.151034 C\n0.282779 0.917258 0.422229 C\n0.443547 0.806281 0.118223 C\n0.500658 0.456072 0.873694 C\n0.532595 0.180970 0.500230 C\n0.704057 0.825307 0.086066 O\n0.112200 0.880192 0.844746 O\n0.828944 0.379750 0.148845 O\n0.640311 0.613117 0.864143 O\n0.243656 0.439704 0.915779 O\n0.316745 0.645349 0.123979 O\n",
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{
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"structure_string": "Sn1 H4 C3 O6\n1.0\n4.732252 0.076801 -0.250544\n-0.059077 5.380664 -1.591464\n0.016835 -0.204433 5.712492\nSn H C O\n1 4 3 6\ndirect\n0.294138 0.932431 0.074665 Sn\n0.765029 0.192556 0.729938 H\n0.468678 0.367452 0.657935 H\n0.397574 0.608250 0.289400 H\n0.245008 0.950670 0.645629 H\n0.844039 0.574608 0.821756 C\n0.787980 0.256591 0.388118 C\n0.697927 0.344043 0.652765 C\n0.355632 0.789372 0.352456 O\n0.191281 0.069389 0.808443 O\n0.113037 0.578815 0.839328 O\n0.705135 0.761793 0.953658 O\n0.596323 0.238966 0.216701 O\n0.045233 0.201966 0.347565 O\n",
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{
"id": "jvasp-101883",
"created_at": "2022-09-04T14:36:49.387826Z",
"updated_at": "2022-09-04T14:36:49.387850Z",
"structure_string": "Sn1 H8 C5 O6\n1.0\n4.790779 -0.034172 -0.264289\n0.679278 5.451084 -0.726560\n0.016354 0.276469 7.142534\nSn H C O\n1 8 5 6\ndirect\n0.968867 0.600476 0.644604 Sn\n0.387413 0.159310 0.363610 H\n0.330194 0.910915 0.204722 H\n0.691310 -0.005415 0.997035 H\n0.841062 0.189007 0.175464 H\n0.432607 0.495209 0.171525 H\n0.231085 0.300873 0.023321 H\n0.293410 0.910992 0.702696 H\n0.989539 0.155594 0.598191 H\n0.497548 0.016735 0.267659 C\n0.642892 0.128515 0.117357 C\n0.543004 0.445948 0.884131 C\n0.683752 0.855457 0.390498 C\n0.443933 0.349852 0.055394 C\n0.586829 0.814377 0.550525 O\n0.104268 0.915076 0.752194 O\n0.938467 0.280590 0.506748 O\n0.396347 0.440530 0.730636 O\n0.787627 0.523507 0.895727 O\n0.928533 0.753935 0.351831 O\n",
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{
"id": "jvasp-101882",
"created_at": "2022-09-04T14:36:54.869362Z",
"updated_at": "2022-09-04T14:36:54.869381Z",
"structure_string": "Sn1 H4 C3 O6\n1.0\n4.567388 -0.014961 -0.093348\n-0.650702 4.875326 -1.474005\n0.058160 -0.124099 6.705163\nSn H C O\n1 4 3 6\ndirect\n0.127067 0.133586 0.857375 Sn\n0.519581 0.656647 0.288288 H\n0.453769 0.450052 0.460371 H\n0.338418 0.604885 0.877794 H\n0.147400 0.956755 0.152849 H\n0.816188 0.347166 0.258329 C\n0.806484 0.773797 0.556942 C\n0.624432 0.553251 0.386045 C\n0.365511 0.421931 0.775967 O\n0.280678 0.927024 0.033740 O\n0.899084 0.398008 0.084859 O\n0.885320 0.157292 0.319390 O\n0.689192 0.937713 0.711450 O\n0.089294 0.804145 0.557518 O\n",
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{
"id": "jvasp-101880",
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"structure_string": "Sn1 H22 C12 O4\n1.0\n4.964839 -0.060145 0.263473\n-0.164213 6.875132 2.185412\n0.013285 -0.283016 9.976635\nSn H C O\n1 22 12 4\ndirect\n0.451945 0.286688 0.106963 Sn\n0.078463 0.763991 0.513338 H\n0.340298 0.111326 0.377829 H\n0.297953 0.941803 0.276364 H\n0.724053 0.560402 0.905547 H\n0.367250 0.602806 0.900625 H\n0.937606 0.604706 0.670282 H\n0.040396 0.112755 0.286057 H\n0.610786 0.476425 0.521612 H\n0.952962 0.417551 0.503860 H\n0.033995 0.653262 0.283204 H\n0.506220 0.419965 0.829175 H\n0.726766 0.151903 0.763371 H\n0.729563 0.774901 0.301318 H\n0.190995 0.058337 0.757622 H\n0.099030 0.814558 0.775160 H\n0.903988 0.770261 0.014392 H\n0.237797 0.872656 0.002290 H\n0.580837 0.860173 0.461637 H\n0.571824 0.116255 0.557066 H\n0.918163 0.083337 0.532369 H\n0.603014 0.911420 0.813894 H\n0.498884 0.748892 0.638831 H\n0.033269 0.898771 0.965936 C\n0.763029 0.007879 0.749154 C\n0.037170 0.943908 0.805105 C\n0.664368 0.824691 0.564884 C\n0.734269 0.016792 0.595334 C\n0.822908 0.634001 0.324035 C\n0.923929 0.069290 0.009395 C\n0.891919 0.683935 0.563299 C\n0.674405 0.514693 0.247973 C\n0.255582 0.086597 0.285081 C\n0.522346 0.495371 0.909872 C\n0.814867 0.538191 0.483371 C\n0.796927 0.377115 0.211991 O\n0.067375 0.222171 0.986883 O\n0.678086 0.051590 0.062365 O\n0.430434 0.545210 0.218369 O\n",
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"formula_full": "Sn1 H22 C12 O4",
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{
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"created_at": "2022-09-04T14:37:10.598851Z",
"updated_at": "2022-09-04T14:37:10.598877Z",
"structure_string": "Cd2 P8\n1.0\n0.000000 5.316646 0.023512\n5.207470 0.000000 0.000000\n0.000000 -1.252357 -7.621710\nCd P\n2 8\ndirect\n-0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.397517 0.604225 0.099087 P\n0.602483 0.104225 0.400913 P\n0.260320 0.290017 0.251873 P\n0.739680 0.790017 0.248127 P\n0.739680 0.709983 0.748127 P\n0.260320 0.209983 0.751873 P\n0.397517 0.895775 0.599087 P\n0.602483 0.395775 0.900913 P\n",
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{
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"structure_string": "Sn1 H18 C10 O4\n1.0\n4.547978 0.042242 0.090996\n1.422530 6.638557 2.311628\n-0.212367 -0.254103 9.434039\nSn H C O\n1 18 10 4\ndirect\n0.275397 0.305223 0.334398 Sn\n0.504514 0.640392 0.884861 H\n0.235874 0.958072 0.296732 H\n-0.012047 0.685090 0.318260 H\n0.865340 0.611584 0.164036 H\n0.220123 0.682690 0.163707 H\n0.383337 0.831869 0.716658 H\n0.507464 0.915569 0.448897 H\n0.973583 0.508550 0.780593 H\n0.107522 0.963939 0.476040 H\n0.419083 0.598232 0.560932 H\n0.502765 0.395961 0.720334 H\n0.920685 0.019816 0.063566 H\n0.823921 0.225190 0.905345 H\n0.360916 0.104113 0.849065 H\n0.454501 0.902011 0.012919 H\n0.955700 0.784137 0.908606 H\n0.831595 0.976337 0.740852 H\n0.890218 0.709578 0.615652 H\n0.751811 0.876223 0.838430 C\n0.553263 0.001780 0.922848 C\n0.726585 0.119502 0.990791 C\n0.609759 0.496916 0.635986 C\n0.785674 0.612287 0.704613 C\n0.531836 0.234240 0.081020 C\n0.797485 0.375842 0.548424 C\n0.281194 0.994226 0.398252 C\n0.058409 0.611721 0.233381 C\n0.586333 0.739681 0.787622 C\n0.082845 0.345257 0.560143 O\n0.660674 0.250866 0.199271 O\n0.253138 0.301046 0.050523 O\n0.674428 0.307846 0.456596 O\n",
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"structure_string": "Sn1 H14 C8 O4\n1.0\n4.651507 0.006162 0.604724\n1.346151 5.888379 0.239885\n-0.090182 -0.207434 8.582879\nSn H C O\n1 14 8 4\ndirect\n0.932682 0.723751 0.743123 Sn\n0.173271 0.083152 0.368634 H\n0.915287 0.444029 0.985622 H\n0.531382 0.092652 0.670386 H\n0.723991 0.939955 0.497064 H\n0.895005 0.128312 0.597129 H\n0.527501 0.971654 0.268246 H\n0.716428 0.364206 0.836078 H\n0.114798 0.423473 0.195127 H\n0.470050 0.313001 0.094193 H\n0.548305 0.583187 0.279111 H\n0.671910 0.323252 0.366347 H\n0.102429 0.810695 0.181106 H\n0.961786 0.074563 0.102734 H\n0.112671 0.282650 0.814756 H\n0.168508 0.964909 0.133312 C\n0.471749 0.434625 0.329314 C\n0.335788 0.318672 0.209208 C\n0.307368 0.077516 0.253939 C\n0.368441 0.891363 0.982401 C\n0.918329 0.413345 0.859990 C\n0.748342 0.009911 0.610592 C\n0.264087 0.518158 0.475858 C\n0.005237 0.486804 0.495395 O\n0.638035 0.896853 0.974789 O\n0.270079 0.819990 0.863608 O\n0.352462 0.629081 0.581603 O\n",
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{
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"structure_string": "Sn1 H12 C7 O4\n1.0\n5.157872 0.017882 0.081255\n-0.744614 6.207067 -0.378830\n0.106525 0.295824 7.022876\nSn H C O\n1 12 7 4\ndirect\n-0.002488 0.667457 0.638762 Sn\n0.996057 0.273634 0.483713 H\n0.143884 0.469705 0.318458 H\n0.080028 0.892031 0.963178 H\n0.767248 0.920780 0.868400 H\n0.055710 0.076451 0.772165 H\n0.327234 0.390856 0.517517 H\n0.347555 0.327153 0.029327 H\n0.623238 0.280836 0.297879 H\n0.835498 0.136507 0.157981 H\n0.488653 0.827522 0.124128 H\n0.263887 0.968309 0.261930 H\n0.465291 0.117066 0.899688 H\n0.471326 0.948216 0.238995 C\n0.630104 0.161887 0.181141 C\n0.525339 0.248838 0.000888 C\n0.717193 0.400653 0.888611 C\n0.136046 0.417814 0.466784 C\n0.975962 0.924537 0.835985 C\n0.571434 0.863438 0.419735 C\n0.435629 0.859684 0.571928 O\n0.629928 0.480670 0.737268 O\n0.954292 0.445538 0.930743 O\n0.803346 0.801312 0.405653 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 2.054164265816732,
"density_atomic": 0.10645924984502145,
"volume": 225.4383722874068,
"volume_molar": 5.656756710916863,
"formula_full": "Sn1 H12 C7 O4",
"formula_reduced": "SnH12C7O4",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 4.401464404166667,
"spacegroup": 1
},
{
"id": "jvasp-101876",
"created_at": "2022-09-04T14:36:52.187469Z",
"updated_at": "2022-09-04T14:36:52.187496Z",
"structure_string": "Sn1 H6 C4 O4\n1.0\n5.490855 -0.114035 2.909346\n2.310745 5.221184 1.871733\n0.006501 -0.085758 6.008245\nSn H C O\n1 6 4 4\ndirect\n0.469729 0.222698 0.886596 Sn\n0.965582 0.539565 0.949715 H\n0.965692 0.285363 0.202638 H\n0.035347 0.542129 0.207244 H\n-0.013155 0.966942 0.628467 H\n0.935114 0.270830 0.682124 H\n0.935575 0.014635 0.934511 H\n0.056813 0.421727 0.085816 C\n0.885246 0.103876 0.768068 C\n0.478623 0.027218 0.472576 C\n0.478727 0.808573 0.691137 C\n0.478591 -0.005847 0.277214 O\n0.475900 0.848734 0.890007 O\n0.475560 0.226192 0.512813 O\n0.478609 0.613228 0.658105 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 2.259362631710727,
"density_atomic": 0.08618863442080044,
"volume": 174.0368680952202,
"volume_molar": 6.987163447326461,
"formula_full": "Sn1 H6 C4 O4",
"formula_reduced": "SnH6(CO)4",
"formula_anonymous": "AB4C4D6",
"energy_above_hull": 4.071171046666666,
"spacegroup": 8
}
]
}