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{
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{
"id": "jvasp-7814",
"created_at": "2022-09-04T14:37:05.259572Z",
"updated_at": "2022-09-04T14:37:05.259592Z",
"structure_string": "Mg2 C2 N4\n1.0\n4.043048 -0.000000 -1.930688\n-0.921967 3.936523 -1.930688\n-0.393342 -0.496110 4.374914\nMg C N\n2 2 4\ndirect\n0.249999 0.749999 0.499998 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.499999 -0.000001 C\n0.750000 0.250000 0.499999 C\n0.773335 0.874999 0.249998 N\n0.625000 0.226664 0.749999 N\n0.476664 0.375000 0.249999 N\n0.125000 0.523335 0.749999 N\n",
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{
"id": "jvasp-103987",
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"updated_at": "2022-09-04T14:36:47.864588Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.895308 -0.110980 -0.548034\n-0.890648 4.241458 -0.158020\n-0.685650 0.048134 17.528757\nCd H C O\n1 20 12 4\ndirect\n0.614107 0.113797 0.156907 Cd\n0.963574 0.745308 0.453534 H\n0.928595 0.259503 0.369656 H\n0.082989 0.248691 0.968052 H\n0.685435 0.233844 0.807528 H\n0.147030 0.266642 0.830881 H\n0.751443 0.214898 0.660595 H\n0.213306 0.264970 0.690251 H\n0.830789 0.222265 0.515759 H\n0.289244 0.263310 0.548982 H\n0.653860 0.307024 0.963944 H\n0.375021 0.266894 0.408631 H\n0.773496 0.763019 0.882951 H\n0.234076 0.787600 0.904380 H\n0.783935 0.727814 0.735638 H\n0.246754 0.780753 0.763527 H\n0.855780 0.724624 0.593118 H\n0.316713 0.776695 0.624010 H\n0.111517 0.783527 0.313412 H\n0.556806 0.813832 0.356604 H\n0.419560 0.780619 0.487196 H\n0.069141 0.628318 0.042120 C\n-0.069755 0.433703 0.965133 C\n0.972795 0.619068 0.893021 C\n0.944552 0.407345 0.819933 C\n0.995394 0.597543 0.748870 C\n0.003368 0.396522 0.676529 C\n0.187792 0.419826 0.393789 C\n0.084306 0.399586 0.534483 C\n0.165231 0.605441 0.467432 C\n0.306300 0.642379 0.332359 C\n0.361854 0.482696 0.259619 C\n0.066208 0.593798 0.607127 C\n-0.051378 0.537952 0.102193 O\n0.597719 0.624221 0.223321 O\n0.184916 0.197282 0.236673 O\n0.320256 0.878558 0.043720 O\n",
"nsites": 37,
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"density_atomic": 0.1292255555577824,
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"formula_full": "Cd1 H20 C12 O4",
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},
{
"id": "jvasp-112225",
"created_at": "2022-09-04T14:38:47.054411Z",
"updated_at": "2022-09-04T14:38:47.054436Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.934230 0.107820 0.108805\n0.864238 4.247128 0.327416\n0.182309 -0.054297 17.237840\nCd H C O\n1 20 12 4\ndirect\n0.142620 0.869914 0.859101 Cd\n0.000092 0.724713 0.533426 H\n0.025394 0.204228 0.607217 H\n0.492815 0.199148 0.015477 H\n0.631390 0.208198 0.189979 H\n0.209744 0.236287 0.155932 H\n0.393630 0.213372 0.326971 H\n0.964762 0.257341 0.295272 H\n0.183447 0.210605 0.466577 H\n0.750874 0.253904 0.437211 H\n0.894564 0.172901 0.059229 H\n0.590347 0.217923 0.583755 H\n0.654851 0.720211 0.110563 H\n0.247720 0.721756 0.071437 H\n0.430643 0.725475 0.251183 H\n0.006124 0.759729 0.217405 H\n0.212470 0.725371 0.392673 H\n0.781739 0.767713 0.361982 H\n0.790758 0.740352 0.670823 H\n0.371148 0.671980 0.664398 H\n0.564784 0.747904 0.508438 H\n0.792388 0.501298 0.961777 C\n0.666623 0.342181 0.034596 C\n0.485216 0.564635 0.095834 C\n0.394082 0.379658 0.169797 C\n0.243444 0.585935 0.236596 C\n0.157145 0.392236 0.309473 C\n0.772599 0.367277 0.594808 C\n0.943657 0.389085 0.451022 C\n0.814304 0.579347 0.521772 C\n0.648256 0.551201 0.666778 C\n0.710485 0.357073 0.743989 C\n0.020390 0.589973 0.378598 C\n0.063049 0.359518 0.925378 O\n0.530529 0.448100 0.803939 O\n0.959311 0.106429 0.745834 O\n0.637768 0.786469 0.938882 O\n",
"nsites": 37,
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],
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{
"id": "jvasp-101965",
"created_at": "2022-09-04T14:36:59.406905Z",
"updated_at": "2022-09-04T14:36:59.406931Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n4.076932 -0.062235 -0.245048\n-1.131116 4.152269 -0.270901\n-0.220572 -0.026474 15.629449\nCd H C O\n1 18 11 4\ndirect\n0.673604 0.245222 0.146969 Cd\n0.694081 0.901790 0.544742 H\n0.557574 0.042704 0.407184 H\n0.632517 0.862870 0.889798 H\n0.776797 0.832086 0.694337 H\n0.377126 0.780034 0.735292 H\n0.099974 0.699567 0.588233 H\n0.046041 0.334975 0.525236 H\n0.636704 0.540039 0.479941 H\n0.047435 0.937752 0.855712 H\n0.157808 0.491767 0.936269 H\n0.726583 0.375465 0.962123 H\n0.878862 0.380095 0.776225 H\n0.469510 0.307247 0.812691 H\n0.569362 0.264845 0.620796 H\n0.179687 0.213454 0.666598 H\n0.191499 0.364260 0.362569 H\n0.909343 0.593874 0.339660 H\n0.166918 0.975684 0.453123 H\n0.040242 0.816483 0.029635 C\n0.938173 0.581749 0.949865 C\n0.828106 0.744670 0.871999 C\n0.684617 0.500378 0.794044 C\n0.560250 0.648808 0.715845 C\n0.351203 0.853962 0.430071 C\n0.238638 0.531987 0.564062 C\n0.500193 0.707177 0.505575 C\n0.182792 0.611804 0.352237 C\n0.338606 0.691889 0.267685 C\n0.387930 0.395337 0.641456 C\n0.301982 0.057589 0.028706 O\n0.242601 0.473049 0.203546 O\n0.558254 0.960631 0.264265 O\n0.854486 0.772336 0.093284 O\n",
"nsites": 34,
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"formula_full": "Cd1 H18 C11 O4",
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"formula_anonymous": "AB4C11D18",
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},
{
"id": "jvasp-105454",
"created_at": "2022-09-04T14:36:57.581689Z",
"updated_at": "2022-09-04T14:36:57.581714Z",
"structure_string": "Li1 B1 H4\n1.0\n3.494483 -0.000000 2.017541\n1.164828 3.294630 2.017541\n-0.000000 -0.000000 4.035082\nLi B H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 B\n0.622759 0.622759 0.131722 H\n0.622758 0.131722 0.622759 H\n0.131723 0.622759 0.622758 H\n0.622759 0.622759 0.622758 H\n",
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],
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"density_atomic": 0.12915442934462393,
"volume": 46.45601417191931,
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"formula_full": "Li1 B1 H4",
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"spacegroup": 216
},
{
"id": "jvasp-112002",
"created_at": "2022-09-04T14:38:41.585190Z",
"updated_at": "2022-09-04T14:38:41.585210Z",
"structure_string": "H10 C6 N2 O2\n1.0\n4.228194 -0.038838 -0.638672\n-1.206288 5.858627 -1.742040\n-0.056279 0.128345 6.230832\nH C N O\n10 6 2 2\ndirect\n0.887997 0.127571 0.032579 H\n0.250353 0.601263 0.253023 H\n0.720912 0.058858 0.473432 H\n0.720913 0.558862 0.973437 H\n0.720934 0.821749 0.710769 H\n0.250341 0.101275 0.753035 H\n0.888185 0.880606 0.279464 H\n0.888167 0.380607 0.779459 H\n0.888014 0.627578 0.532578 H\n0.720936 0.321754 0.210773 H\n0.956921 0.283374 0.176462 C\n0.956927 0.783378 0.676465 C\n0.956959 0.524565 0.935189 C\n0.956965 0.024567 0.435192 C\n0.124168 0.730997 0.882832 C\n0.124169 0.230998 0.382831 C\n0.152431 0.462816 0.114668 N\n0.152434 0.962826 0.614677 N\n0.372888 0.857352 0.009151 O\n0.372888 0.357355 0.509146 O\n",
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},
{
"id": "jvasp-112200",
"created_at": "2022-09-04T14:38:45.567078Z",
"updated_at": "2022-09-04T14:38:45.567095Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.906190 0.102083 0.746012\n1.164504 4.371069 0.513901\n-0.033334 0.177806 16.905738\nCd H C O\n1 20 12 4\ndirect\n-0.023065 0.154599 0.861819 Cd\n0.732003 0.058567 0.507194 H\n0.898037 0.548606 0.589001 H\n0.728812 0.295392 0.025728 H\n0.538043 0.295330 0.208011 H\n0.713049 0.966716 0.151837 H\n0.706591 0.628093 0.288248 H\n0.287335 0.588314 0.335203 H\n0.808087 0.578971 0.439111 H\n0.358385 0.593777 0.474688 H\n0.513514 0.656996 0.068021 H\n0.441905 0.580210 0.622039 H\n0.005618 0.457581 0.135153 H\n0.180738 0.120471 0.081953 H\n0.998830 0.109927 0.265746 H\n0.175112 0.789720 0.207445 H\n0.605190 0.097029 0.361880 H\n0.158717 0.100260 0.396848 H\n0.824900 0.044138 0.651729 H\n0.371722 0.084054 0.682973 H\n0.277462 0.087490 0.539831 H\n0.283468 0.569553 0.971576 C\n0.470208 0.459138 0.044620 C\n0.255492 0.291704 0.110321 C\n0.462932 0.127269 0.178498 C\n0.250706 0.948319 0.240310 C\n0.430841 0.760796 0.310550 C\n0.633923 0.716014 0.602183 C\n0.540559 0.739419 0.455258 C\n0.541972 0.919782 0.525746 C\n0.629992 0.909642 0.670225 C\n0.719882 0.734959 0.749407 C\n0.429809 0.945884 0.380481 C\n0.359345 0.388324 0.914045 O\n0.610155 0.880699 0.813973 O\n0.910942 0.455278 0.747860 O\n0.053335 0.832236 0.971818 O\n",
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],
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},
{
"id": "jvasp-109213",
"created_at": "2022-09-04T14:38:19.021595Z",
"updated_at": "2022-09-04T14:38:19.021613Z",
"structure_string": "Co1 H1 O2\n1.0\n2.861521 -0.018907 3.641096\n1.279180 2.380580 3.760030\n0.160742 -0.124936 4.626028\nCo H O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.499999 0.500002 H\n0.406783 0.407014 0.407011 O\n0.593217 0.592983 0.592993 O\n",
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},
{
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"structure_string": "H24 O12\n1.0\n6.504055 0.000000 0.000000\n0.000000 6.504055 0.000000\n0.000000 0.000000 6.592478\nH O\n24 12\ndirect\n0.480729 0.165900 0.534918 H\n0.292303 0.356208 0.112865 H\n0.707696 0.643791 0.612865 H\n0.143792 0.792303 0.362865 H\n0.856208 0.207696 0.862865 H\n0.356208 0.292303 0.887135 H\n0.643791 0.707696 0.387135 H\n0.792303 0.143792 0.637135 H\n0.116192 0.146962 0.298506 H\n0.883807 0.853038 0.798506 H\n0.353038 0.616192 0.548506 H\n0.646961 0.383807 0.048505 H\n0.207696 0.856208 0.137135 H\n0.853038 0.883807 0.201495 H\n0.383807 0.646961 0.951495 H\n0.616192 0.353038 0.451495 H\n0.980729 0.334099 0.215083 H\n0.019271 0.665900 0.715083 H\n0.165900 0.480729 0.465083 H\n0.834099 0.519270 0.965083 H\n0.334099 0.980729 0.784918 H\n0.665900 0.019271 0.284918 H\n0.519270 0.834099 0.034917 H\n0.146962 0.116192 0.701495 H\n0.199546 0.609669 0.541058 O\n0.800454 0.390330 0.041058 O\n0.300454 0.109669 0.708942 O\n0.699545 0.890330 0.208942 O\n0.390330 0.800454 0.958942 O\n0.889892 0.110107 0.750000 O\n0.389892 0.389892 0.000000 O\n0.610107 0.610107 0.500000 O\n0.110107 0.889892 0.250000 O\n0.890330 0.699545 0.791058 O\n0.609669 0.199546 0.458942 O\n0.109669 0.300454 0.291058 O\n",
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{
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"structure_string": "N1\n1.0\n-1.570566 -1.570566 0.000000\n-1.570566 0.000000 -1.570566\n-0.000000 -1.570566 -1.570566\nN\n1\ndirect\n0.000000 0.000000 0.000000 N\n",
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{
"id": "jvasp-112153",
"created_at": "2022-09-04T14:38:45.629284Z",
"updated_at": "2022-09-04T14:38:45.629336Z",
"structure_string": "Zr1 H12 C8 O4\n1.0\n4.120665 0.005645 0.006551\n1.398685 4.024497 -0.124557\n0.075067 -0.107080 11.690188\nZr H C O\n1 12 8 4\ndirect\n0.818113 0.539008 0.872724 Zr\n0.899883 0.100509 0.411309 H\n0.179949 0.258565 0.567459 H\n0.417360 0.834359 0.591480 H\n0.168923 0.431647 0.359900 H\n0.490812 0.475068 0.449660 H\n0.814919 0.793531 0.489620 H\n0.690643 0.519156 0.264634 H\n0.695544 0.685044 0.084673 H\n0.462952 0.110895 0.090808 H\n0.990636 0.004070 0.198211 H\n0.154774 0.575071 0.160005 H\n0.529011 0.937679 0.312932 H\n0.430581 0.866261 0.080459 C\n0.230091 0.794251 0.181987 C\n0.451186 0.721543 0.288954 C\n0.288297 0.612307 0.392103 C\n0.310993 0.831033 0.959117 C\n0.161703 0.009846 0.574413 C\n0.943659 0.006309 0.678571 C\n0.020774 0.888010 0.464360 C\n0.312737 0.496085 0.936779 O\n0.717540 0.270974 0.720120 O\n0.991046 0.723466 0.720180 O\n0.974624 0.040715 0.934030 O\n",
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{
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"created_at": "2022-09-04T14:38:19.366670Z",
"updated_at": "2022-09-04T14:38:19.366689Z",
"structure_string": "Co1 H1 O2\n1.0\n2.731330 -0.002852 3.740451\n1.218248 2.444595 3.740451\n-0.004613 -0.002852 4.631536\nCo H O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500002 0.499999 H\n0.406929 0.406931 0.406928 O\n0.593071 0.593073 0.593069 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Co",
"H",
"O"
],
"chemical_system": "Co-H-O",
"density": 4.92495966790786,
"density_atomic": 0.12903555073304518,
"volume": 30.999208956571888,
"volume_molar": 4.667039994628216,
"formula_full": "Co1 H1 O2",
"formula_reduced": "CoHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.379876975,
"spacegroup": 166
}
]
}