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{
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"structure_string": "Cd1 H6 C5 O4\n1.0\n4.066197 -0.096767 0.805809\n1.868403 4.145200 0.179873\n0.151667 -0.041712 8.550413\nCd H C O\n1 6 5 4\ndirect\n0.908491 0.082441 0.768088 Cd\n0.468148 0.709535 0.424053 H\n0.586876 0.340182 0.321686 H\n0.859469 0.890725 0.352138 H\n0.027550 0.105226 0.114645 H\n0.021910 0.544661 0.225417 H\n0.422505 0.992724 0.184300 H\n0.191301 0.427034 0.536183 C\n0.361639 0.546124 0.386625 C\n0.101757 0.715194 0.277464 C\n0.246821 0.895561 0.144172 C\n0.456279 0.709704 0.987279 C\n0.181555 0.527113 0.675264 O\n0.067255 0.215305 0.518795 O\n0.614996 0.408947 0.988214 O\n0.460444 0.872352 0.859340 O\n",
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{
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"structure_string": "Mg2 H4 C6 O8\n1.0\n4.479431 0.005390 -1.469866\n-0.898322 5.739765 -1.211303\n-0.073454 -0.226381 6.948934\nMg H C O\n2 4 6 8\ndirect\n0.539692 0.493803 0.180762 Mg\n0.039691 -0.006199 0.180760 Mg\n0.451501 0.183643 0.673687 H\n0.951501 0.683650 0.673689 H\n0.625599 0.459766 0.701974 H\n0.125606 0.959770 0.701976 H\n0.167782 0.777214 0.685223 C\n0.667781 0.277211 0.685221 C\n0.412525 0.784411 0.890462 C\n0.209176 0.707957 0.473518 C\n0.709176 0.207956 0.473515 C\n0.912523 0.284410 0.890461 C\n0.470815 0.208733 0.314174 O\n0.956364 0.168527 0.452124 O\n0.456367 0.668532 0.452127 O\n0.827787 0.274887 0.047460 O\n0.689960 0.804500 0.908964 O\n0.189963 0.304508 0.908963 O\n0.327788 0.774893 0.047464 O\n0.970817 0.708729 0.314175 O\n",
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{
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"structure_string": "Ca2 H4 C6 O8\n1.0\n4.212989 0.042592 0.616793\n0.777921 6.470778 0.409421\n0.160332 0.145143 7.551046\nCa H C O\n2 4 6 8\ndirect\n0.937535 0.913063 0.513474 Ca\n0.937535 0.913063 0.013474 Ca\n0.158530 0.353699 0.191011 H\n0.158531 0.353699 0.691012 H\n0.118973 0.430433 0.407896 H\n0.118974 0.430433 0.907896 H\n0.299673 0.396378 0.789454 C\n0.299674 0.396378 0.289454 C\n0.513542 0.201091 0.831883 C\n0.426452 0.595865 0.710311 C\n0.426453 0.595867 0.210310 C\n0.513544 0.201090 0.331883 C\n0.229661 0.760546 0.251428 O\n0.686751 0.601380 0.103608 O\n0.686750 0.601380 0.603609 O\n0.402537 0.082915 0.465006 O\n0.402539 0.082915 0.965005 O\n0.789580 0.148743 0.241879 O\n0.789579 0.148742 0.741880 O\n0.229662 0.760546 0.751427 O\n",
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{
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"structure_string": "H3 C5 S1 N1 O2\n1.0\n5.410366 0.179699 0.582799\n1.381353 4.996175 1.260794\n-0.006942 0.173481 5.391110\nH C S N O\n3 5 1 1 2\ndirect\n0.001996 0.947374 0.195017 H\n0.012639 0.954589 0.742103 H\n0.294677 0.191212 0.383360 H\n0.961656 0.170673 0.647613 C\n0.110485 0.289714 0.466176 C\n0.005900 0.585544 0.381837 C\n0.735825 0.361676 0.722625 C\n0.555676 0.287026 0.940142 C\n0.691421 0.688669 0.557943 S\n0.113293 0.745099 0.226288 N\n0.661369 0.202976 0.157582 O\n0.329436 0.314296 0.886719 O\n",
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{
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"updated_at": "2022-09-04T14:37:00.100632Z",
"structure_string": "Al4 Si4 H8 O18\n1.0\n5.198445 0.000342 0.018229\n1.934542 7.122218 0.246957\n-0.001116 -0.004738 9.022439\nAl Si H O\n4 4 8 18\ndirect\n0.361796 0.539957 0.493498 Al\n0.355025 0.542381 0.829146 Al\n0.861770 0.539958 0.993498 Al\n0.855051 0.542380 0.329141 Al\n0.055673 0.930842 0.335810 Si\n0.069610 0.928996 0.664402 Si\n0.555616 0.930841 0.835810 Si\n0.569658 0.929001 0.164400 Si\n0.625248 0.281164 0.670505 H\n0.705331 0.694384 0.562496 H\n0.106807 0.286566 0.813527 H\n0.108859 0.282718 0.502358 H\n0.125272 0.281172 0.170503 H\n0.205287 0.694402 0.062485 H\n0.608821 0.282727 0.002373 H\n0.606849 0.286571 0.313522 H\n0.682222 0.703117 0.161233 O\n0.111267 0.704609 0.351574 O\n0.182210 0.703111 0.661228 O\n0.064510 0.025652 0.497176 O\n0.264019 0.001754 0.225745 O\n0.257295 0.025361 0.764918 O\n0.611227 0.704609 0.851580 O\n0.599614 0.407547 0.355618 O\n0.599376 0.412399 0.972306 O\n0.522297 0.412066 0.665618 O\n0.611584 0.694470 0.468626 O\n0.099585 0.407549 0.855612 O\n0.099416 0.412393 0.472295 O\n0.022301 0.412069 0.165610 O\n0.111548 0.694479 0.968616 O\n0.757371 0.025368 0.264891 O\n0.564509 0.025646 0.997170 O\n0.763945 0.001735 0.725718 O\n",
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{
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"structure_string": "H8 C14 S2 O1\n1.0\n4.362204 0.142023 0.784559\n1.943760 5.680107 0.893188\n0.387863 -0.088840 11.011066\nH C S O\n8 14 2 1\ndirect\n0.679371 0.804566 0.061186 H\n0.091874 0.969523 0.773025 H\n0.727115 0.025690 0.630224 H\n0.290844 0.018322 0.970332 H\n0.413084 0.183276 0.440558 H\n0.654244 0.304218 0.253909 H\n0.566139 0.190251 0.062747 H\n0.764758 0.916080 0.255678 H\n0.939901 0.758204 0.211832 C\n0.895397 0.695068 0.102319 C\n0.206488 0.612432 0.268814 C\n0.111861 0.485125 0.048323 C\n0.433435 0.408021 0.214723 C\n0.383444 0.345583 0.106334 C\n0.692919 0.385672 0.646824 C\n0.054326 0.401616 0.941218 C\n0.848097 0.354279 0.753455 C\n0.482565 0.294678 0.489557 C\n0.647847 0.210811 0.593386 C\n0.036951 0.140465 0.808439 C\n0.150831 0.167967 0.913244 C\n0.406518 0.536148 0.462635 C\n0.533096 0.661974 0.565100 S\n0.816202 0.589835 0.834024 S\n0.238828 0.692577 0.375876 O\n",
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"structure_string": "In2 Cu1 Te3 Cl1\n1.0\n5.482348 -0.094595 -2.338059\n-1.138585 5.668319 -2.695539\n0.142024 -0.074311 7.527617\nIn Cu Te Cl\n2 1 3 1\ndirect\n0.029386 -0.003963 0.006417 In\n0.760509 0.243519 0.529319 In\n0.438623 0.553206 0.953503 Cu\n0.581472 0.652579 0.717284 Te\n0.193968 0.127177 0.755618 Te\n0.365555 0.840128 0.276163 Te\n0.880488 0.337352 0.261696 Cl\n",
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"structure_string": "Li3 Zr1 Nb1 Te2 O12\n1.0\n5.158804 0.000681 0.001763\n-0.001896 5.512635 -0.044891\n-0.029833 -0.598221 7.549057\nLi Zr Nb Te O\n3 1 1 2 12\ndirect\n0.502072 0.050803 0.722863 Li\n0.002006 0.552648 0.729723 Li\n0.996547 0.590009 0.207298 Li\n0.000871 0.013079 0.009990 Zr\n0.501035 0.486951 0.488080 Nb\n0.502325 0.500250 0.996821 Te\n0.001376 0.992647 0.504561 Te\n0.365348 0.489270 0.247624 O\n0.189467 0.668270 0.945488 O\n0.116418 0.973250 0.268017 O\n0.688334 0.791640 0.063842 O\n0.334968 0.190362 0.935569 O\n0.690277 0.176082 0.451175 O\n0.869758 0.977892 0.740845 O\n0.300022 0.798656 0.576738 O\n0.626851 0.487152 0.752024 O\n0.819540 0.676199 0.443943 O\n0.806022 0.330332 0.072677 O\n0.186755 0.294913 0.572522 O\n",
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"structure_string": "Mg2 H4 C6 O8\n1.0\n4.604879 0.024797 1.885982\n2.664707 6.368579 -0.134467\n-0.195111 -0.162247 6.041826\nMg H C O\n2 4 6 8\ndirect\n0.523892 0.191799 0.526973 Mg\n0.900513 0.103082 0.967648 Mg\n0.307871 0.929708 0.339596 H\n0.064651 0.644893 0.684660 H\n0.469644 0.638365 0.327636 H\n0.805565 0.658849 -0.028353 H\n0.827625 0.651973 0.782604 C\n0.294337 0.777393 0.311748 C\n0.588170 0.857077 0.779716 C\n0.809784 0.447043 0.709269 C\n0.185043 0.380557 0.197800 C\n0.056235 0.774628 0.260828 C\n0.445844 0.328681 0.223986 O\n0.002026 0.588306 0.221888 O\n0.583282 0.435369 0.671259 O\n0.070415 0.254793 0.158707 O\n0.328924 0.872056 0.783040 O\n0.825596 0.940631 0.248105 O\n0.665686 0.018818 0.773359 O\n0.046035 0.277791 0.695817 O\n",
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"created_at": "2022-09-04T14:37:01.120378Z",
"updated_at": "2022-09-04T14:37:01.120402Z",
"structure_string": "H6 C8 O2\n1.0\n3.759549 0.072909 0.322393\n0.812703 5.306128 1.918829\n0.116683 0.176735 7.322051\nH C O\n6 8 2\ndirect\n0.244301 0.434852 0.713104 H\n0.679621 0.434940 0.953433 H\n0.556076 0.706858 0.028065 H\n0.831869 0.370511 0.495681 H\n0.691941 0.094002 0.836763 H\n0.385602 0.711286 0.370393 H\n0.780543 0.586390 0.981361 C\n0.130914 0.208805 0.199618 C\n0.851857 0.012256 0.735529 C\n0.929382 0.166554 0.545113 C\n0.955253 0.747398 0.795730 C\n0.116439 0.057925 0.411958 C\n0.162996 0.640911 0.665892 C\n0.243043 0.794221 0.475435 C\n-0.005879 0.460829 0.159278 O\n0.230680 0.117292 0.070993 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5443951905431124,
"density_atomic": 0.11094220566220236,
"volume": 144.21923473125202,
"volume_molar": 5.428178324069252,
"formula_full": "H6 C8 O2",
"formula_reduced": "H3C4O",
"formula_anonymous": "AB3C4",
"energy_above_hull": 4.9625129375,
"spacegroup": 1
}
]
}