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{
"id": "jvasp-40709",
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"structure_string": "Li6 Ni4 O2 F10\n1.0\n5.068196 -0.011018 -0.003459\n-1.702119 4.773663 -0.003842\n-1.675697 -2.370418 8.710020\nLi Ni O F\n6 4 2 10\ndirect\n0.862306 0.112310 0.724967 Li\n0.458347 0.208435 0.916587 Li\n0.220952 0.470956 0.441702 Li\n0.791762 0.541523 0.583336 Li\n0.124948 0.875009 0.250080 Li\n0.541660 0.791726 0.083332 Li\n0.964462 0.714439 0.928816 Ni\n0.291627 0.041676 0.583333 Ni\n0.618920 0.368912 0.237849 Ni\n0.041704 0.291673 0.083333 Ni\n0.280977 0.052396 0.083332 O\n0.802425 0.530951 0.083333 O\n0.102060 0.887196 0.748998 F\n0.708059 0.959192 0.919511 F\n0.211713 0.460554 0.919563 F\n0.446110 0.231244 0.417665 F\n0.049303 0.283965 0.583334 F\n0.646895 0.361775 0.748991 F\n0.971525 0.686402 0.417680 F\n0.533924 0.799344 0.583335 F\n0.374173 0.625312 0.247154 F\n0.872810 0.121663 0.247105 F\n",
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{
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{
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"structure_string": "Li12 Ni4 O12\n1.0\n8.595241 -0.000000 0.000000\n-0.000000 8.595241 0.000000\n0.000000 0.000000 3.626058\nLi Ni O\n12 4 12\ndirect\n0.365259 0.104304 0.500000 Li\n0.604304 0.134741 0.000000 Li\n0.163785 0.163785 0.000000 Li\n0.663784 0.336215 0.500000 Li\n0.104304 0.365259 0.500000 Li\n0.865259 0.395696 0.000000 Li\n0.134741 0.604304 0.000000 Li\n0.895696 0.634741 0.500000 Li\n0.336215 0.663784 0.500000 Li\n0.836215 0.836215 0.000000 Li\n0.395696 0.865259 0.000000 Li\n0.634741 0.895696 0.500000 Li\n0.115721 0.884279 0.500000 Ni\n0.615721 0.615721 0.000000 Ni\n0.384279 0.384279 0.000000 Ni\n0.884279 0.115721 0.500000 Ni\n0.100636 0.100636 0.500000 O\n0.672529 0.112924 0.500000 O\n0.387076 0.172529 0.000000 O\n0.887076 0.327471 0.500000 O\n0.172529 0.387076 0.000000 O\n0.600636 0.399364 0.000000 O\n0.399364 0.600636 0.000000 O\n0.827471 0.612923 0.000000 O\n0.112924 0.672529 0.500000 O\n0.612923 0.827471 0.000000 O\n0.327471 0.887076 0.500000 O\n0.899364 0.899364 0.500000 O\n",
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{
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"structure_string": "H2 C2 N2 O6\n1.0\n4.453474 -0.000213 0.002300\n0.000959 4.670905 1.146052\n-0.001197 0.001383 5.519563\nH C N O\n2 2 2 6\ndirect\n0.601462 0.539579 0.286125 H\n0.601460 0.039581 0.786124 H\n0.101439 0.727404 0.259792 C\n0.101437 0.227405 0.759792 C\n0.601463 0.748519 0.174632 N\n0.601461 0.248521 0.674631 N\n0.101528 0.480497 0.242483 O\n0.101526 0.980495 0.742483 O\n0.853911 0.389888 0.769164 O\n0.853913 0.889887 0.269164 O\n0.348848 0.889912 0.269107 O\n0.348846 0.389913 0.769106 O\n",
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{
"id": "jvasp-112091",
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"updated_at": "2022-09-04T14:38:44.595223Z",
"structure_string": "H16 C22 S2 O2\n1.0\n4.131912 -0.111345 -0.538587\n-2.685980 8.366285 -1.823679\n-0.005328 -0.314108 11.808749\nH C S O\n16 22 2 2\ndirect\n0.818043 0.889858 0.007918 H\n0.436688 0.657987 0.396482 H\n0.936946 0.658061 0.896510 H\n0.922252 0.732541 0.324525 H\n0.530955 0.491761 0.710532 H\n0.030716 0.491691 0.210509 H\n0.461098 0.080852 0.708450 H\n-0.039076 0.080825 0.208425 H\n0.422528 0.732626 0.824542 H\n-0.001890 0.469896 0.798907 H\n0.624383 0.216154 0.199832 H\n0.124646 0.216234 0.699845 H\n0.016989 0.960764 0.669999 H\n0.516851 0.960694 0.170022 H\n0.317821 0.889797 0.507884 H\n0.497852 0.469822 0.298886 H\n0.487830 0.579440 0.665214 C\n0.856703 0.827459 0.174518 C\n0.356724 0.827471 0.674509 C\n0.991924 0.552540 0.043657 C\n0.933199 0.670218 0.989836 C\n0.866286 0.802735 0.053279 C\n0.366166 0.802703 0.553257 C\n0.433064 0.670181 0.489818 C\n0.987697 0.579400 0.165206 C\n0.491912 0.552538 0.543657 C\n0.423076 0.715595 0.730273 C\n0.050445 0.413762 0.968150 C\n0.268865 0.976388 0.722720 C\n0.768770 0.976358 0.222723 C\n0.672834 0.160784 0.371235 C\n0.172883 0.160798 0.871229 C\n0.550402 0.413747 0.468150 C\n0.547336 0.388424 0.348623 C\n0.047504 0.388477 0.848635 C\n0.616306 0.248053 0.293255 C\n0.116479 0.248105 0.793264 C\n0.922924 0.715546 0.230267 C\n0.139499 0.254025 0.014299 S\n0.639572 0.254043 0.514312 S\n0.250606 0.020626 0.847482 O\n0.750613 0.020619 0.347494 O\n",
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{
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"created_at": "2022-09-04T14:36:52.553166Z",
"updated_at": "2022-09-04T14:36:52.553186Z",
"structure_string": "Re2 N4\n1.0\n3.871349 0.000000 1.742926\n0.000000 2.961799 0.000000\n0.002431 0.000000 5.007688\nRe N\n2 4\ndirect\n0.500000 0.811070 0.750001 Re\n0.500000 0.188930 0.250000 Re\n0.176625 0.302679 0.691629 N\n0.823375 0.302679 0.808372 N\n0.823375 0.697322 0.308372 N\n0.176625 0.697322 0.191629 N\n",
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},
{
"id": "jvasp-48359",
"created_at": "2022-09-04T14:36:55.759309Z",
"updated_at": "2022-09-04T14:36:55.759328Z",
"structure_string": "Co6 O7 F5\n1.0\n-4.545558 4.545558 2.921941\n-0.138551 4.426199 -2.951231\n-4.426199 0.138551 -2.951231\nCo O F\n6 7 5\ndirect\n0.842009 0.678579 0.690547 Co\n0.316918 0.660283 0.666743 Co\n0.683082 0.333257 0.339717 Co\n0.157991 0.309453 0.321421 Co\n0.500000 0.997334 0.002666 Co\n0.000000 0.023780 0.976219 Co\n0.000000 0.315563 0.684437 O\n0.670656 0.634887 0.038546 O\n0.329344 0.961454 0.365113 O\n0.965443 0.226550 0.221782 O\n0.669824 0.033526 0.644902 O\n0.330176 0.355098 0.966474 O\n0.034558 0.778218 0.773449 O\n0.692076 0.093228 0.104157 F\n0.630876 0.579737 0.579255 F\n0.307925 0.895843 0.906772 F\n0.369124 0.420745 0.420263 F\n0.000000 0.702464 0.297537 F\n",
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{
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"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n4.924575 -0.051879 0.000000\n-2.399163 4.300947 0.000000\n-0.000000 -0.000000 9.997252\nLi Mn Cr O\n4 4 2 12\ndirect\n0.660677 0.160678 0.750000 Li\n0.839322 0.339322 0.250000 Li\n0.160678 0.660678 0.750000 Li\n0.339322 0.839323 0.250000 Li\n0.837303 0.162696 0.500000 Mn\n0.662696 0.337304 -0.000000 Mn\n0.337304 0.662696 -0.000000 Mn\n0.162697 0.837305 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.160239 0.504299 0.393131 O\n0.837825 0.837825 0.396356 O\n0.995700 0.339762 0.893130 O\n0.662175 0.662175 0.896356 O\n0.337825 0.337825 0.103644 O\n0.660238 0.004299 0.106869 O\n0.839761 0.495701 0.606869 O\n0.504299 0.160238 0.393131 O\n0.339762 0.995702 0.893130 O\n0.495701 0.839762 0.606869 O\n0.162175 0.162175 0.603643 O\n0.004300 0.660239 0.106869 O\n",
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{
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"created_at": "2022-09-04T14:37:07.138792Z",
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"structure_string": "Cu3 Ni4 O12\n1.0\n5.827678 0.000008 -2.060521\n-2.913781 5.046946 -2.060370\n-0.000132 -0.000045 6.181186\nCu Ni O\n3 4 12\ndirect\n0.500000 0.500000 0.000001 Cu\n0.999999 0.499999 0.500002 Cu\n0.500000 0.000002 0.500002 Cu\n0.999999 -0.000001 0.500002 Ni\n-0.000000 0.500001 0.000003 Ni\n0.499999 0.500001 0.500002 Ni\n0.499999 -0.000001 0.000001 Ni\n0.682814 0.497834 0.815020 O\n0.184975 0.317162 0.502131 O\n0.497912 0.815056 0.682862 O\n0.682829 0.867799 0.184978 O\n0.132197 0.815004 0.317195 O\n0.815021 0.682835 0.497865 O\n0.317184 0.502163 0.184981 O\n0.867804 0.185003 0.682801 O\n0.184996 0.682821 0.867812 O\n0.815007 0.317177 0.132191 O\n0.502095 0.184948 0.317143 O\n0.317177 0.132199 0.815017 O\n",
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"updated_at": "2022-09-04T14:38:45.547569Z",
"structure_string": "Zr1 H2 C3 O4\n1.0\n3.917128 -0.047756 0.377727\n1.479763 3.999320 0.277078\n-0.061872 0.066817 6.076751\nZr H C O\n1 2 3 4\ndirect\n0.163989 0.327613 0.506680 Zr\n0.201450 0.736458 0.948171 H\n0.509943 0.961301 0.944881 H\n0.629286 0.605135 0.694805 C\n0.488457 0.715431 0.930755 C\n0.657863 0.506434 0.128132 C\n0.333279 0.801092 0.555649 O\n0.660620 0.268244 0.663615 O\n0.558217 0.265121 0.210602 O\n0.892588 0.586780 0.222405 O\n",
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{
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"created_at": "2022-09-04T14:36:00.022458Z",
"updated_at": "2022-09-04T14:36:00.022483Z",
"structure_string": "H36 Br4 O16\n1.0\n6.529724 0.170658 -2.280859\n0.389294 11.303198 0.296321\n0.193202 0.184085 7.206064\nH Br O\n36 4 16\ndirect\n0.330629 0.168428 0.987829 H\n0.867441 0.745390 0.293512 H\n0.919043 0.654894 0.491188 H\n0.339308 0.435044 0.523588 H\n0.187823 0.320517 0.489179 H\n0.656906 0.874935 0.661102 H\n0.807703 0.836677 0.533961 H\n0.618904 0.518957 0.671053 H\n0.572492 0.147199 0.387661 H\n0.605435 0.993820 0.435437 H\n0.367370 0.060093 0.343553 H\n0.854647 0.505942 0.169695 H\n0.004095 0.509889 0.043268 H\n0.141558 0.439080 0.315084 H\n0.988985 0.029005 0.952019 H\n0.905918 0.001777 0.734927 H\n0.127928 0.231313 0.719905 H\n0.110011 0.145232 0.547525 H\n0.470587 0.518314 0.801536 H\n0.347349 0.758105 0.371624 H\n0.347144 0.309538 0.004525 H\n0.702391 0.848883 0.031761 H\n0.861030 0.751017 0.003279 H\n0.943499 0.177890 0.159767 H\n0.783534 0.258111 0.952337 H\n0.051308 0.257992 0.038141 H\n0.031039 0.667360 0.837052 H\n0.161854 0.753665 0.983699 H\n0.578837 0.169307 0.818224 H\n0.642857 0.263685 0.680384 H\n0.403346 0.862198 0.110713 H\n0.494090 0.730058 0.140562 H\n0.629039 0.331260 0.361172 H\n0.829081 0.251815 0.491598 H\n0.156785 0.742958 0.476534 H\n0.380840 0.658114 0.563243 H\n0.514510 0.486861 0.125614 Br\n0.459728 -0.004096 0.868478 Br\n0.063800 0.008221 0.308997 Br\n0.943871 0.490756 0.702976 Br\n-0.001991 0.519186 0.177199 O\n0.513609 0.066681 0.345679 O\n0.471752 0.530922 0.663454 O\n0.724262 0.902672 0.566971 O\n0.255370 0.383150 0.423123 O\n0.938013 0.735872 0.442440 O\n0.084805 0.228567 0.575253 O\n0.316919 0.739748 0.500054 O\n0.389536 0.782543 0.168296 O\n0.614332 0.253863 0.808135 O\n0.027646 0.746859 0.886290 O\n0.925696 0.257811 0.084510 O\n0.756718 0.765859 0.073419 O\n0.251772 0.245701 0.973871 O\n0.676358 0.259730 0.453346 O\n0.949370 0.066995 0.819315 O\n",
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"O"
],
"chemical_system": "Br-H-O",
"density": 1.8961904348413852,
"density_atomic": 0.10450713344204066,
"volume": 535.8485890444736,
"volume_molar": 5.762420766559311,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.822646293214286,
"spacegroup": 1
},
{
"id": "jvasp-34795",
"created_at": "2022-09-04T14:37:11.455154Z",
"updated_at": "2022-09-04T14:37:11.455179Z",
"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O",
"density": 1.7227315733091328,
"density_atomic": 0.10450543310047324,
"volume": 267.9286537483687,
"volume_molar": 5.76251452324992,
"formula_full": "H16 N4 Cl4 O4",
"formula_reduced": "H4NClO",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.856865831071428,
"spacegroup": 14
}
]
}