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{
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{
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"updated_at": "2022-09-04T14:36:51.784321Z",
"structure_string": "Ba5 V5 O15\n1.0\n2.843582 -4.925229 0.000000\n2.843582 4.925229 -0.000000\n0.000000 -0.000000 11.563315\nBa V O\n5 5 15\ndirect\n0.333333 0.666667 0.407012 Ba\n0.666667 0.333333 0.592988 Ba\n0.333333 0.666667 0.790204 Ba\n0.666667 0.333333 0.209796 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.092820 V\n0.666667 0.333333 0.907180 V\n0.000000 0.000000 0.720446 V\n0.000000 0.000000 0.279553 V\n0.833297 0.666595 0.804933 O\n0.500000 0.500000 0.000000 O\n0.500000 -0.000000 0.000000 O\n0.833298 0.166702 0.804933 O\n0.166702 0.833298 0.195066 O\n0.166702 0.333404 0.195066 O\n0.151892 0.848107 0.604283 O\n0.303786 0.151892 0.395717 O\n0.848107 0.696214 0.395717 O\n0.848107 0.151892 0.395717 O\n0.333404 0.166702 0.804933 O\n0.151892 0.303786 0.604283 O\n0.696214 0.848107 0.604283 O\n0.666595 0.833297 0.195066 O\n-0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Li14 P2 N6 O3\n1.0\n2.822296 -4.888360 -0.000000\n2.822296 4.888360 0.000000\n-0.000000 0.000000 7.973322\nLi P N O\n14 2 6 3\ndirect\n0.377681 0.082186 0.091063 Li\n0.000000 0.000000 0.750585 Li\n0.353797 0.305690 0.410751 Li\n0.694311 0.048108 0.410751 Li\n0.951894 0.646205 0.410751 Li\n0.646205 0.694312 0.589249 Li\n0.305690 0.951894 0.589249 Li\n0.000000 0.000000 0.249415 Li\n0.082186 0.704505 0.908937 Li\n0.295496 0.377681 0.908937 Li\n0.622320 0.917816 0.908937 Li\n0.917815 0.295496 0.091063 Li\n0.704506 0.622320 0.091063 Li\n0.048107 0.353797 0.589249 Li\n0.666668 0.333334 0.772838 P\n0.333334 0.666668 0.227162 P\n0.068824 0.693599 0.174647 N\n0.306402 0.375225 0.174647 N\n0.624776 0.931178 0.174647 N\n0.375225 0.068824 0.825353 N\n0.693600 0.624776 0.825353 N\n0.931177 0.306402 0.825353 N\n0.333334 0.666668 0.449374 O\n0.666668 0.333334 0.550625 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Lu4 B6 O15\n1.0\n6.604102 3.812879 2.290111\n-6.604102 3.812879 2.290111\n-0.000000 -7.625760 2.290111\nLu B O\n4 6 15\ndirect\n0.197974 0.720335 0.898260 Lu\n0.720336 0.898260 0.197974 Lu\n0.004764 0.004764 0.004764 Lu\n0.898259 0.197974 0.720335 Lu\n0.501379 0.806102 0.728897 B\n0.155767 0.396213 0.494620 B\n0.396213 0.494620 0.155767 B\n0.806102 0.728897 0.501379 B\n0.728897 0.501379 0.806102 B\n0.494620 0.155767 0.396213 B\n0.913560 0.496241 0.882056 O\n0.946178 0.748686 0.689167 O\n0.530148 0.319570 0.586026 O\n0.586026 0.530148 0.319569 O\n0.748685 0.689167 0.946178 O\n0.882056 0.913560 0.496241 O\n0.117147 0.406988 0.651294 O\n0.406988 0.651294 0.117147 O\n0.689167 0.946178 0.748685 O\n0.319570 0.586026 0.530148 O\n0.651294 0.117147 0.406988 O\n0.496241 0.882056 0.913560 O\n0.286306 0.016524 0.187814 O\n0.187814 0.286306 0.016524 O\n0.016524 0.187814 0.286306 O\n",
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{
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"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973777 -0.075285 -0.191299\n-0.907342 4.236377 -0.083682\n-0.186372 0.042976 12.961316\nH Pb C O\n12 1 8 4\ndirect\n0.498668 0.236453 0.542486 H\n0.062634 0.143524 0.574849 H\n0.033088 0.161987 0.160957 H\n0.604612 0.093873 0.198632 H\n0.408442 0.717720 0.450868 H\n0.260902 0.194501 0.351189 H\n0.178744 0.684750 0.259778 H\n0.752395 0.617107 0.298290 H\n0.950532 0.667888 0.074594 H\n0.514580 0.575240 0.107022 H\n-0.020076 0.649448 0.488509 H\n0.834514 0.126741 0.389674 H\n0.006533 0.905760 0.824752 Pb\n0.385573 0.542420 0.657712 C\n0.279737 0.340263 0.559847 C\n0.183287 0.529374 0.467629 C\n0.057710 0.316138 0.371419 C\n0.955519 0.495403 0.278048 C\n0.829810 0.282148 0.181851 C\n0.733365 0.471265 0.089633 C\n0.627204 0.269076 0.991786 C\n0.234098 0.452420 0.741150 O\n0.615710 0.798404 0.655784 O\n0.778331 0.359028 0.908287 O\n0.397079 0.013107 -0.006219 O\n",
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"structure_string": "Zn1 H12 C8 O4\n1.0\n4.445473 0.127737 0.562585\n1.220690 4.482921 -0.135720\n0.461507 -0.078519 11.227056\nZn H C O\n1 12 8 4\ndirect\n-0.010901 0.033018 0.820749 Zn\n0.022294 0.694655 0.515211 H\n0.817170 0.352840 0.115157 H\n0.503743 0.407575 0.035790 H\n0.415940 0.519492 0.316684 H\n0.105245 0.568110 0.234294 H\n0.211929 0.069449 0.390864 H\n0.699931 0.743218 0.437346 H\n0.613777 0.900503 0.197500 H\n0.300263 0.954198 0.115964 H\n0.831240 0.253826 0.580024 H\n0.493611 0.282391 0.511612 H\n0.897635 0.114602 0.310503 H\n0.849864 0.619928 0.965170 C\n0.654691 0.525290 0.071732 C\n0.457450 0.786890 0.163001 C\n0.258904 0.686058 0.268777 C\n0.862627 0.856638 0.467236 C\n0.672838 0.130471 0.555491 C\n0.498219 0.041854 0.668355 C\n0.057143 0.950007 0.358264 C\n-0.056184 0.463890 0.864181 O\n0.575325 0.054364 0.771969 O\n0.253764 0.958775 0.658018 O\n0.912471 0.870266 0.978470 O\n",
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"structure_string": "Al10 O15\n1.0\n5.602296 -0.006846 0.040685\n-2.801875 4.872792 0.014162\n-1.493431 -1.249238 9.122689\nAl O\n10 15\ndirect\n0.586550 0.254623 0.123323 Al\n0.904358 -0.013655 0.014375 Al\n0.949167 0.962722 0.310225 Al\n0.482527 0.481788 0.329867 Al\n0.755428 0.872665 0.630820 Al\n0.327566 0.426765 0.823782 Al\n0.398706 0.176795 0.557346 Al\n0.032235 0.520885 0.495282 Al\n0.836389 0.430635 0.825426 Al\n0.322346 0.910797 0.821606 Al\n0.531803 0.271097 0.926566 O\n0.598715 0.066012 0.689631 O\n0.112454 0.559917 0.696486 O\n0.031838 0.784096 0.924497 O\n0.663646 0.337906 0.442976 O\n0.164974 0.851403 0.437154 O\n0.257396 0.147314 0.186560 O\n0.137575 0.071460 0.690788 O\n0.678016 0.827016 0.434659 O\n0.728079 0.607620 0.200913 O\n0.535491 0.779495 0.915516 O\n0.185603 0.327938 0.431141 O\n0.786953 0.099624 0.169735 O\n0.596032 0.526213 0.690971 O\n0.036140 0.288842 0.920347 O\n",
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{
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{
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"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973550 -0.082197 -0.188020\n-0.897760 4.237805 -0.082016\n-0.193053 0.036372 12.959467\nH Pb C O\n12 1 8 4\ndirect\n0.489076 0.236134 0.543409 H\n0.053121 0.143475 0.575839 H\n0.022995 0.161652 0.161910 H\n0.594626 0.093718 0.199687 H\n0.398927 0.717475 0.451774 H\n0.250998 0.194189 0.352134 H\n0.168771 0.684486 0.260707 H\n0.742505 0.617041 0.299314 H\n0.940262 0.667724 0.075600 H\n0.504335 0.575033 0.108061 H\n0.970540 0.649616 0.489533 H\n0.824731 0.126757 0.390740 H\n0.996677 0.905554 0.825733 Pb\n0.376176 0.542226 0.658680 C\n0.270223 0.340116 0.560811 C\n0.173746 0.529305 0.468598 C\n0.047917 0.316011 0.372414 C\n0.945592 0.495228 0.279034 C\n0.819765 0.281920 0.182855 C\n0.723191 0.471072 0.090645 C\n0.617184 0.268915 0.992786 C\n0.224853 0.452269 0.742169 O\n0.606296 0.798141 0.656709 O\n0.768533 0.358802 0.909296 O\n0.387007 0.013042 -0.005233 O\n",
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{
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"created_at": "2022-09-04T14:38:43.697758Z",
"updated_at": "2022-09-04T14:38:43.697787Z",
"structure_string": "H11 C13 N1\n1.0\n3.666180 0.090213 -1.242235\n-2.879892 5.437503 -2.312039\n0.108989 -0.542644 10.833502\nH C N\n11 13 1\ndirect\n0.511297 0.852667 0.325934 H\n0.537571 0.897970 0.562852 H\n0.801449 0.027523 0.020428 H\n0.573574 0.159948 0.201964 H\n0.618008 0.213001 0.444620 H\n0.349206 0.189163 0.584917 H\n0.628190 0.358446 0.060051 H\n0.323935 0.728295 0.087551 H\n0.861991 0.846747 0.184113 H\n0.803532 0.986224 0.787372 H\n0.357950 0.232512 0.819862 H\n0.577653 0.634065 0.938762 C\n0.551906 0.736254 0.486099 C\n0.702544 0.818227 0.791873 C\n0.532065 0.709718 0.349876 C\n0.574692 0.557653 0.523547 C\n0.581415 0.583613 0.665943 C\n0.557350 0.319734 0.280035 C\n0.459023 0.400343 0.814942 C\n0.580363 0.349902 0.416801 C\n0.459117 0.376020 0.681037 C\n0.699886 0.842131 0.924408 C\n0.572409 0.678831 0.085566 C\n0.531570 0.499481 0.243085 C\n0.501820 0.465699 0.104085 N\n",
"nsites": 25,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.4132078755895123,
"density_atomic": 0.1173976342417517,
"volume": 212.95148033833985,
"volume_molar": 5.12969515859142,
"formula_full": "H11 C13 N1",
"formula_reduced": "H11C13N",
"formula_anonymous": "AB11C13",
"energy_above_hull": 5.71794853,
"spacegroup": 1
},
{
"id": "jvasp-112221",
"created_at": "2022-09-04T14:38:46.907344Z",
"updated_at": "2022-09-04T14:38:46.907370Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.917629 -0.110511 -0.386702\n-1.141250 4.404507 -0.182024\n-0.063411 -0.085450 12.984944\nH Pb C O\n12 1 8 4\ndirect\n0.071794 0.922857 0.538900 H\n0.513399 0.945084 0.580000 H\n0.293741 0.809084 0.160737 H\n0.743273 0.835684 0.201531 H\n0.983715 0.392586 0.450904 H\n0.171712 0.857024 0.350151 H\n0.105687 0.338490 0.260669 H\n0.555156 0.371261 0.302289 H\n0.213616 0.283141 0.072447 H\n0.655207 0.305383 0.113570 H\n0.433262 0.419198 0.491670 H\n0.621208 0.889854 0.391756 H\n0.863535 0.114104 0.826218 Pb\n0.128078 0.637344 0.657810 C\n0.250680 0.780029 0.560183 C\n0.249677 0.555580 0.468989 C\n0.357722 0.721995 0.372488 C\n0.369189 0.506321 0.279943 C\n0.477304 0.672698 0.183440 C\n0.476331 0.448199 0.092264 C\n0.598984 0.590804 -0.005369 C\n0.229896 0.805198 0.745308 O\n0.923217 0.369133 0.652392 O\n0.497090 0.422912 0.907140 O\n0.803976 0.858961 0.000035 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 2.835001227379747,
"density_atomic": 0.1125049083698263,
"volume": 222.21252709988408,
"volume_molar": 5.3527804673232655,
"formula_full": "H12 Pb1 C8 O4",
"formula_reduced": "H12Pb(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.5312537928,
"spacegroup": 2
}
]
}