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{
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{
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{
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"structure_string": "H6 C14 N2 O2\n1.0\n3.625922 0.040292 0.010134\n0.261226 5.426356 0.006026\n-0.006226 0.000630 11.653166\nH C N O\n6 14 2 2\ndirect\n0.558524 0.615400 0.764185 H\n0.633401 0.522014 0.977444 H\n0.190642 0.815992 0.900975 H\n0.338947 0.643533 0.477418 H\n0.414076 0.550209 0.264151 H\n0.781792 0.349577 0.400971 H\n0.915961 0.177294 0.371403 C\n0.954609 0.122924 0.255304 C\n0.953404 0.118606 0.071704 C\n0.132585 0.898557 0.221063 C\n0.276775 0.719985 0.296084 C\n0.234900 0.774256 0.412419 C\n0.057490 0.999549 0.449783 C\n0.019111 0.046979 0.571697 C\n0.017935 0.042673 0.755304 C\n0.056494 0.988275 0.871408 C\n0.914940 0.166014 0.949795 C\n0.737531 0.391309 0.912440 C\n0.695772 0.445613 0.796106 C\n0.839980 0.267048 0.721074 C\n0.129515 0.908521 0.658105 N\n0.843046 0.257078 0.158120 N\n0.838260 0.272003 0.603029 O\n0.134298 0.893594 0.103022 O\n",
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{
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"updated_at": "2022-09-04T14:38:45.039788Z",
"structure_string": "Zn1 H20 C12 O4\n1.0\n4.177539 -0.142364 -0.333249\n-1.935365 4.531965 -0.312066\n-0.052480 0.039825 15.403847\nZn H C O\n1 20 12 4\ndirect\n0.394622 0.219300 0.145787 Zn\n0.104875 0.217511 0.491762 H\n0.890560 0.343765 0.348835 H\n0.308537 0.583340 0.969756 H\n0.545715 0.437687 0.776155 H\n0.122597 0.288049 0.810551 H\n0.330134 0.083371 0.636083 H\n0.899932 0.938186 0.666361 H\n0.109385 0.730657 0.494669 H\n0.677910 0.582609 0.524168 H\n0.668164 0.788084 0.912705 H\n0.460917 0.216546 0.379407 H\n0.800447 0.310006 0.910284 H\n0.379675 0.125306 0.944362 H\n0.544802 0.922975 0.772606 H\n0.115395 0.778061 0.803685 H\n0.320869 0.568888 0.631800 H\n0.889778 0.423470 0.661518 H\n0.882581 0.837982 0.363565 H\n0.453956 0.702758 0.392918 H\n0.674830 0.071978 0.521723 H\n0.811717 0.711147 0.041133 C\n0.571265 0.606984 0.955120 C\n0.538185 0.311188 0.908582 C\n0.371459 0.261405 0.813288 C\n0.298367 0.953945 0.767907 C\n0.146298 0.907163 0.671541 C\n0.705819 0.184905 0.388104 C\n0.925115 0.553222 0.529619 C\n0.856697 0.245845 0.485174 C\n0.634351 0.866190 0.353996 C\n0.499628 0.756525 0.258061 C\n0.074442 0.599853 0.626246 C\n0.027917 0.989399 0.050614 O\n0.353010 0.470165 0.242492 O\n0.555085 0.936621 0.199868 O\n0.800701 0.531828 0.097761 O\n",
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{
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"structure_string": "Ca6 Mg2\n1.0\n5.199041 0.000000 0.000000\n0.000000 5.199041 0.000000\n-0.000000 0.000000 10.466397\nCa Mg\n6 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.750000 Ca\n0.500000 0.000000 0.750000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.250000 Ca\n0.000000 0.500000 0.250000 Ca\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n",
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},
{
"id": "jvasp-112061",
"created_at": "2022-09-04T14:38:43.672595Z",
"updated_at": "2022-09-04T14:38:43.672612Z",
"structure_string": "Ti1 H8 C5 O4\n1.0\n4.837181 0.176794 0.537790\n0.602942 6.210730 4.091691\n-0.211568 0.321082 6.074237\nTi H C O\n1 8 5 4\ndirect\n0.635449 0.564601 0.075848 Ti\n0.127513 0.244181 0.901857 H\n0.514658 0.980213 -0.135267 H\n0.019931 0.165402 0.322849 H\n0.458941 0.324425 0.751158 H\n0.686947 0.113207 0.470587 H\n0.860048 0.906340 0.009008 H\n0.561710 0.854834 0.222763 H\n0.736022 0.178950 0.137752 H\n0.650083 0.860433 0.047859 C\n0.793822 0.214151 0.279316 C\n0.119506 0.453080 0.467867 C\n0.184636 0.569196 0.772259 C\n0.234590 0.380235 0.738470 C\n0.296954 0.505643 0.276527 O\n0.394067 0.656074 0.759955 O\n0.866695 0.459804 0.437146 O\n-0.059086 0.632077 0.814907 O\n",
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{
"id": "jvasp-101833",
"created_at": "2022-09-04T14:36:39.661949Z",
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"structure_string": "H8 C4 O4\n1.0\n3.823251 0.000329 -0.141544\n-0.093976 4.567683 -0.050676\n0.064895 0.001082 6.728326\nH C O\n8 4 4\ndirect\n0.399239 0.087801 0.831233 H\n0.399240 0.587801 0.831234 H\n0.811125 0.097302 0.968489 H\n0.811128 0.597302 0.968489 H\n0.899237 0.087792 0.331230 H\n0.899238 0.587792 0.331230 H\n0.311120 0.097293 0.468489 H\n0.311121 0.597292 0.468489 H\n0.686405 0.092587 0.818532 C\n0.686406 0.592587 0.818532 C\n0.186405 0.092578 0.318531 C\n0.186403 0.592578 0.318532 C\n0.794692 0.842627 0.710109 O\n0.294695 0.842619 0.210109 O\n0.794692 0.342627 0.710109 O\n0.294695 0.342618 0.210110 O\n",
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{
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"created_at": "2022-09-04T14:38:43.468334Z",
"updated_at": "2022-09-04T14:38:43.468359Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.027538 0.146445 0.456503\n1.492012 4.192500 0.182287\n-0.127115 0.584571 16.412735\nZn H C O\n1 18 11 4\ndirect\n0.692445 0.942495 0.159362 Zn\n0.826155 0.803128 0.497310 H\n0.894050 0.314869 0.418273 H\n0.082329 0.161730 0.898651 H\n0.722266 0.295600 0.733407 H\n0.187701 0.150291 0.737689 H\n0.806985 0.301918 0.576002 H\n0.272660 0.157996 0.579636 H\n0.291304 0.661611 0.501428 H\n0.619724 0.313041 0.890344 H\n0.578667 0.836735 0.955720 H\n0.031314 0.656378 0.970639 H\n0.665264 0.794744 0.806690 H\n0.128950 0.642877 0.813008 H\n0.746417 0.792193 0.653171 H\n0.211717 0.647207 0.657039 H\n-0.085775 0.821635 0.340039 H\n0.381172 0.676444 0.346029 H\n0.359731 0.173510 0.422663 H\n0.700806 0.465068 0.047911 C\n0.791880 0.600408 0.964898 C\n0.849835 0.387125 0.891806 C\n0.899270 0.567667 0.811352 C\n0.949423 0.374478 0.734669 C\n0.119133 0.395077 0.421122 C\n0.033261 0.381720 0.577674 C\n0.066392 0.580159 0.499372 C\n0.152462 0.601187 0.343850 C\n0.217362 0.417988 0.266017 C\n0.984979 0.567800 0.655563 C\n0.817971 0.157142 0.058875 O\n0.022737 0.520693 0.207237 O\n0.483151 0.146135 0.263178 O\n0.511857 0.659578 0.102465 O\n",
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{
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"created_at": "2022-09-04T14:36:50.075867Z",
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"structure_string": "Sn1 H22 C12 O4\n1.0\n4.947819 0.056721 0.421284\n1.313480 6.991830 2.621098\n-0.005695 -0.316847 9.784166\nSn H C O\n1 22 12 4\ndirect\n0.326700 0.348552 0.120622 Sn\n0.503954 0.675095 0.616944 H\n0.086718 0.045245 0.223038 H\n0.387889 0.014009 0.324896 H\n0.560583 0.657181 0.032448 H\n0.196003 0.730239 0.065187 H\n0.339465 0.494147 0.725364 H\n0.427382 0.974845 0.151689 H\n0.387083 0.346116 0.525705 H\n0.707409 0.368078 0.578244 H\n0.670723 0.678703 0.365015 H\n0.315764 0.668402 0.904430 H\n0.277642 0.896813 0.711428 H\n0.381839 0.614017 0.309632 H\n0.877658 0.923920 0.887931 H\n0.691917 0.109090 0.751773 H\n0.242778 0.114239 0.874267 H\n0.079899 0.293637 0.728055 H\n0.114929 0.795168 0.444678 H\n0.882522 0.710072 0.754126 H\n0.724036 0.884761 0.600677 H\n0.078354 0.073718 0.573871 H\n0.963767 0.600639 0.538919 H\n0.038680 0.181608 0.826469 C\n0.064194 0.958843 0.675748 C\n0.902083 0.040599 0.789460 C\n0.087569 0.697840 0.552950 C\n0.925803 0.810451 0.649183 C\n0.575148 0.559281 0.368966 C\n0.871170 0.282328 0.926543 C\n0.367124 0.580552 0.613076 C\n0.769256 0.429250 0.299077 C\n0.303453 0.057367 0.216807 C\n0.352487 0.639265 0.018653 C\n0.512411 0.449755 0.526274 C\n0.021265 0.446940 0.281926 O\n-0.023104 0.393341 0.971334 O\n0.625575 0.255143 0.957992 O\n0.680207 0.302344 0.264949 O\n",
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{
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"created_at": "2022-09-04T14:37:43.111740Z",
"updated_at": "2022-09-04T14:37:43.111761Z",
"structure_string": "Al2 H24 Cl6 O12\n1.0\n7.819564 -0.148076 -1.089050\n-1.230817 7.723509 -1.089050\n-0.128790 -0.148076 7.893986\nAl H Cl O\n2 24 6 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.794232 0.392473 0.586845 H\n0.237506 0.279755 0.537867 H\n0.262493 0.962133 0.220244 H\n0.220244 0.262493 0.962133 H\n0.537867 0.237506 0.279756 H\n0.279755 0.537867 0.237507 H\n0.779755 0.737506 0.037867 H\n0.037867 0.779755 0.737507 H\n0.737506 0.037866 0.779756 H\n0.762493 0.720244 0.462133 H\n0.462132 0.762493 0.720245 H\n0.962132 0.220244 0.262493 H\n0.294233 0.086844 0.892474 H\n0.892473 0.294232 0.086844 H\n0.086844 0.892474 0.294233 H\n0.413155 0.205767 0.607527 H\n0.607526 0.413155 0.205767 H\n0.205767 0.607526 0.413156 H\n0.705766 0.913155 0.107526 H\n0.107526 0.705767 0.913156 H\n0.913155 0.107526 0.705767 H\n0.392473 0.586844 0.794233 H\n0.720244 0.462132 0.762494 H\n0.586844 0.794233 0.392474 H\n0.523024 0.976975 0.250000 Cl\n0.250000 0.523024 0.976975 Cl\n0.976974 0.249999 0.523025 Cl\n0.476975 0.023024 0.750000 Cl\n0.023025 0.750000 0.476975 Cl\n0.749999 0.476975 0.023025 Cl\n0.546553 0.367335 0.296176 O\n0.367335 0.296176 0.546554 O\n0.132665 0.953447 0.203824 O\n0.953446 0.203823 0.132665 O\n0.203824 0.132664 0.953447 O\n0.796175 0.867335 0.046553 O\n0.867334 0.046553 0.796176 O\n0.632664 0.703823 0.453447 O\n0.453446 0.632665 0.703824 O\n0.703823 0.453446 0.632665 O\n0.296176 0.546553 0.367335 O\n0.046553 0.796176 0.867335 O\n",
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],
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{
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"created_at": "2022-09-04T14:37:08.371057Z",
"updated_at": "2022-09-04T14:37:08.371074Z",
"structure_string": "H8 C14 S4 O2\n1.0\n3.962193 0.033696 0.626790\n0.235164 8.165744 2.367166\n0.098067 -0.078464 10.183347\nH C S O\n8 14 4 2\ndirect\n0.732287 0.079810 0.854766 H\n0.232283 0.579810 0.354766 H\n0.630251 0.310159 0.468843 H\n0.130252 0.810159 0.968843 H\n0.937631 0.144592 0.295314 H\n0.437632 0.644592 0.795314 H\n0.409882 0.193748 0.771502 H\n0.909878 0.693748 0.271501 H\n0.816275 0.334836 0.772409 C\n0.316272 0.834835 0.272408 C\n0.810063 0.343355 0.918651 C\n0.310062 0.843354 0.418652 C\n0.188060 0.676247 0.261787 C\n0.688063 0.176247 0.761787 C\n0.323632 0.623707 0.134084 C\n0.613735 0.468098 0.971465 C\n0.113736 0.968096 0.471465 C\n0.280117 0.697441 0.998439 C\n0.780118 0.197441 0.498439 C\n0.441953 0.608649 0.905981 C\n0.941951 0.108649 0.405981 C\n0.823633 0.123708 0.634084 C\n0.065982 0.945879 0.648102 S\n0.565981 0.445880 0.148101 S\n0.487374 0.982233 0.147749 S\n0.987376 0.482233 0.647749 S\n0.487269 0.736685 0.489151 O\n0.987270 0.236686 0.989152 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"H",
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"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.6950368801297193,
"density_atomic": 0.08494523091353896,
"volume": 329.6241554572928,
"volume_molar": 7.089439507356926,
"formula_full": "H8 C14 S4 O2",
"formula_reduced": "H4C7S2O",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 5.184882392857143,
"spacegroup": 1
},
{
"id": "jvasp-118920",
"created_at": "2022-09-04T14:38:53.650199Z",
"updated_at": "2022-09-04T14:38:53.650225Z",
"structure_string": "Mg2 N1\n1.0\n3.090808 0.000000 0.000000\n0.000000 3.473477 0.000000\n0.000000 0.000000 5.716019\nMg N\n2 1\ndirect\n-0.033330 0.000000 0.773020 Mg\n-0.033330 0.000000 0.226980 Mg\n0.466660 0.000000 0.000000 N\n",
"nsites": 3,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-N",
"density": 1.6943735156558268,
"density_atomic": 0.04888674657793362,
"volume": 61.366325435821345,
"volume_molar": 12.318554989949483,
"formula_full": "Mg2 N1",
"formula_reduced": "Mg2N",
"formula_anonymous": "AB2",
"energy_above_hull": 0.9903937833333328,
"spacegroup": 47
}
]
}