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{
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{
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"structure_string": "H4 C6 S2 O4\n1.0\n4.481041 -0.127399 1.672479\n0.062840 6.212370 2.272410\n-0.034179 -0.058347 6.960962\nH C S O\n4 6 2 4\ndirect\n0.745524 0.838919 0.994729 H\n0.689835 0.557262 0.115200 H\n0.745848 0.339764 0.495490 H\n0.690670 0.058038 0.615430 H\n0.672686 0.709989 0.151257 C\n0.673197 0.210583 0.651851 C\n0.156497 0.244177 0.652368 C\n0.156013 0.744271 0.151566 C\n0.357608 0.745863 0.275947 C\n0.358040 0.246070 0.776673 C\n0.248901 0.797943 0.501228 S\n0.249201 0.297928 0.002069 S\n0.254806 0.279729 0.456254 O\n0.254193 0.780533 0.955345 O\n0.867776 0.704918 0.270964 O\n0.868145 0.205477 0.771660 O\n",
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{
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"updated_at": "2022-09-04T14:36:55.088147Z",
"structure_string": "H4 C6 S1 O2\n1.0\n4.008405 -0.029810 -0.243132\n-1.550602 5.136508 -1.525531\n-0.111996 0.058632 6.566908\nH C S O\n4 6 1 2\ndirect\n0.927528 0.229085 0.774809 H\n0.728287 0.899229 0.483095 H\n0.389319 0.864930 0.109430 H\n0.573207 0.253490 0.907506 H\n0.333340 0.711391 0.186098 C\n0.514812 0.732656 0.389296 C\n0.075775 0.479383 0.096359 C\n0.389939 0.510699 0.447487 C\n0.831060 0.369513 0.888284 C\n0.774010 0.558664 0.771429 C\n0.056220 0.277199 0.258776 S\n0.480418 0.426438 0.617777 O\n0.950583 0.780276 0.793115 O\n",
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{
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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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"structure_string": "Hf1 H10 C7 O4\n1.0\n4.506718 0.087208 -0.395826\n1.638008 4.649790 0.093969\n-1.000897 0.186846 9.135966\nHf H C O\n1 10 7 4\ndirect\n0.675907 0.163472 0.806399 Hf\n-0.282217 0.914736 0.339345 H\n0.170295 0.773776 0.528895 H\n0.243150 0.403063 0.502365 H\n0.614209 0.565093 0.164756 H\n0.552293 0.695401 0.420783 H\n0.088409 0.684966 0.149428 H\n0.321669 0.432635 0.297960 H\n0.337011 0.785027 0.856961 H\n0.517030 0.172703 0.114583 H\n0.848851 0.269041 0.298131 H\n-0.022315 0.566276 0.667919 C\n0.055992 0.609275 0.517079 C\n0.122067 0.121582 -0.015295 C\n0.769257 0.691882 0.383342 C\n0.824332 0.487719 0.256932 C\n0.124441 0.469371 0.200993 C\n0.253246 0.243278 0.097960 C\n0.881973 0.328390 0.674946 O\n0.271805 0.513027 0.779147 O\n0.741211 0.812942 0.701438 O\n0.383073 0.950619 0.910412 O\n",
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{
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"structure_string": "H6 C12 S2 O1\n1.0\n3.975534 0.020716 0.611035\n1.780365 5.793235 0.814270\n0.104842 0.028144 10.203591\nH C S O\n6 12 2 1\ndirect\n0.717367 0.995296 0.436995 H\n0.763140 0.625835 0.840737 H\n0.885263 0.669886 0.580755 H\n0.665056 0.779029 0.214621 H\n0.331626 0.737872 0.436506 H\n0.044010 0.037021 0.212616 H\n0.891922 0.190512 0.262355 C\n0.708379 0.167602 0.389053 C\n0.094251 0.451287 0.071442 C\n0.889604 0.411603 0.199545 C\n0.505809 0.362952 0.455154 C\n0.676863 0.607669 0.264168 C\n0.270547 0.261913 0.979838 C\n0.212862 0.313744 0.840318 C\n0.330700 0.356085 0.591746 C\n0.975354 0.506199 0.782555 C\n0.041466 0.529490 0.643362 C\n0.487036 0.583742 0.387754 C\n0.196452 0.693467 0.025117 S\n0.509540 0.154920 0.718566 S\n0.487910 0.083276 0.023204 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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"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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"structure_string": "Zn1 H16 C10 O4\n1.0\n3.833546 0.159563 0.558946\n1.673126 4.408013 0.131868\n0.728581 -0.066207 14.829540\nZn H C O\n1 16 10 4\ndirect\n0.081324 0.089634 0.159627 Zn\n0.306726 0.931415 0.537026 H\n0.781872 0.311396 0.924784 H\n0.188009 0.277264 0.965712 H\n0.051248 0.382410 0.765060 H\n0.481313 0.326052 0.799853 H\n0.328036 0.419603 0.601627 H\n0.769640 0.353445 0.631810 H\n0.571600 0.447426 0.436536 H\n0.029507 0.366124 0.458069 H\n0.703608 0.850862 0.871135 H\n0.132034 0.798467 0.906948 H\n0.014989 0.899607 0.704030 H\n0.455268 0.832800 0.735546 H\n0.567044 0.970960 0.372190 H\n0.048577 0.838771 0.379707 H\n0.762626 0.847200 0.561598 H\n0.660948 0.582537 0.043983 C\n0.915384 0.448625 0.952116 C\n0.980199 0.674789 0.881090 C\n0.207399 0.506342 0.789208 C\n0.287515 0.715351 0.713737 C\n0.757622 0.557330 0.452246 C\n0.577173 0.739158 0.544090 C\n0.823498 0.758306 0.372828 C\n0.927786 0.604094 0.278092 C\n0.497353 0.538143 0.622177 C\n0.647068 0.401313 0.109159 O\n0.884348 0.770311 0.208317 O\n0.044009 0.309355 0.273189 O\n0.456655 0.872829 0.050335 O\n",
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{
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"created_at": "2022-09-04T14:36:55.764179Z",
"updated_at": "2022-09-04T14:36:55.764197Z",
"structure_string": "H4 C6 S4 O2\n1.0\n4.572835 0.069617 0.197336\n0.399750 4.365272 0.403492\n0.134288 0.327906 11.358341\nH C S O\n4 6 4 2\ndirect\n0.280102 0.197369 0.865942 H\n0.780116 0.197376 0.365941 H\n0.531540 0.335758 0.753147 H\n0.031549 0.335766 0.253145 H\n0.152162 0.653308 0.784805 C\n0.652173 0.653315 0.284805 C\n0.662900 0.167757 0.189016 C\n0.162891 0.167750 0.689016 C\n0.295166 0.331399 0.778250 C\n0.795176 0.331406 0.278248 C\n0.455431 0.310634 0.082292 S\n0.955425 0.310628 0.582292 S\n0.888568 0.750285 0.880350 S\n0.388579 0.750290 0.380350 S\n0.272333 0.851131 0.699490 O\n0.772342 0.851139 0.199489 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.7387420960207782,
"density_atomic": 0.07088293648881436,
"volume": 225.7242827760793,
"volume_molar": 8.495896273922456,
"formula_full": "H4 C6 S4 O2",
"formula_reduced": "H2C3S2O",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 4.2868666875,
"spacegroup": 1
}
]
}