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{
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{
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"structure_string": "H14 C14 N2 O2\n1.0\n5.557077 -0.108467 2.119754\n2.327089 6.387731 0.820185\n-0.162061 -0.066819 7.606500\nH C N O\n14 14 2 2\ndirect\n0.475300 0.720920 0.872009 H\n0.891053 0.077535 0.123637 H\n0.391052 0.577537 0.623638 H\n0.921760 0.679561 0.702826 H\n0.835117 0.537440 0.457522 H\n0.335117 0.037440 0.957521 H\n0.933245 0.287337 0.804321 H\n0.421760 0.179560 0.202825 H\n0.414562 0.048699 0.591997 H\n0.914562 0.548697 0.091999 H\n0.348132 0.299907 0.491388 H\n0.848133 0.799904 0.991388 H\n0.975300 0.220920 0.372008 H\n0.433246 0.787335 0.304323 H\n0.355131 0.298420 0.771294 C\n0.895983 0.989848 0.251183 C\n0.395983 0.489849 0.751184 C\n0.944920 0.071666 0.389685 C\n0.444919 0.571666 0.889686 C\n0.855132 0.798420 0.271295 C\n0.954849 0.958486 0.552057 C\n0.300271 0.213605 0.621094 C\n0.864121 0.688107 0.436440 C\n0.364121 0.188108 0.936440 C\n0.913147 0.766363 0.575770 C\n0.413146 0.266362 0.075769 C\n0.800271 0.713603 0.121094 C\n0.454849 0.458486 0.052057 C\n0.528893 0.729343 0.170958 N\n0.028892 0.229344 0.670957 N\n0.509347 0.519060 0.196414 O\n0.009346 0.019062 0.696414 O\n",
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{
"id": "jvasp-112823",
"created_at": "2022-09-04T14:38:42.842009Z",
"updated_at": "2022-09-04T14:38:42.842033Z",
"structure_string": "Li3 Fe2 Co2 O8\n1.0\n4.896932 -0.045092 2.823791\n-1.617481 4.639925 2.850647\n0.000304 0.035879 5.702982\nLi Fe Co O\n3 2 2 8\ndirect\n0.000000 0.500001 -0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500001 0.500000 Li\n-0.000000 0.500001 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.000000 Co\n-0.000000 0.000000 0.500000 Co\n0.240140 0.216088 0.018898 O\n0.237585 0.762423 0.019888 O\n0.216084 0.240145 0.524853 O\n0.240717 0.759267 0.483275 O\n0.759282 0.240734 0.516724 O\n0.783915 0.759857 0.475146 O\n0.762415 0.237578 0.980112 O\n0.759859 0.783913 0.981101 O\n",
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{
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"structure_string": "Li1 C12\n1.0\n2.147236 -3.719121 0.000000\n2.147236 3.719121 -0.000000\n-0.000000 0.000000 6.973156\nLi C\n1 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.333226 0.000000 0.266485 C\n0.666775 0.666775 0.266485 C\n0.000000 0.333226 0.266485 C\n0.666775 0.000001 0.266485 C\n0.333227 0.333227 0.266485 C\n0.000001 0.666775 0.266485 C\n0.666775 0.000001 0.733515 C\n0.333227 0.333227 0.733515 C\n0.000001 0.666775 0.733515 C\n0.333226 0.000000 0.733515 C\n0.666775 0.666775 0.733515 C\n0.000000 0.333226 0.733515 C\n",
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{
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"created_at": "2022-09-04T14:38:04.152461Z",
"updated_at": "2022-09-04T14:38:04.152492Z",
"structure_string": "Li5 Fe2 Ni5 O12\n1.0\n5.001129 0.161530 -0.103021\n2.328392 4.428993 0.103021\n-0.617912 0.986597 9.490898\nLi Fe Ni O\n5 2 5 12\ndirect\n0.154159 0.671485 0.505147 Li\n0.339030 0.830882 0.996385 Li\n0.671486 0.154159 0.994853 Li\n0.830882 0.339030 0.503615 Li\n0.911054 0.911054 0.750000 Li\n0.247498 0.247498 0.750000 Fe\n0.751474 0.751474 0.250000 Fe\n0.420123 0.420123 0.250000 Ni\n0.505921 -0.001334 0.502676 Ni\n0.580691 0.580691 0.750000 Ni\n0.084173 0.084173 0.250000 Ni\n-0.001334 0.505922 0.997324 Ni\n0.782498 0.034364 0.366433 O\n0.976302 0.221750 0.866476 O\n0.221750 0.976302 0.633524 O\n0.109453 0.395481 0.365238 O\n0.395481 0.109453 0.134762 O\n0.305774 0.509167 0.865911 O\n0.509167 0.305774 0.634089 O\n0.467397 0.723404 0.364079 O\n0.723405 0.467397 0.135921 O\n0.630633 0.848620 0.872846 O\n0.848620 0.630633 0.627154 O\n0.034364 0.782498 0.133567 O\n",
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{
"id": "jvasp-112108",
"created_at": "2022-09-04T14:38:41.589187Z",
"updated_at": "2022-09-04T14:38:41.589217Z",
"structure_string": "Ti1 H16 C9 O4\n1.0\n4.556527 -0.102920 -1.052477\n-2.181343 6.590066 -0.640428\n-0.214904 0.274289 8.627007\nTi H C O\n1 16 9 4\ndirect\n0.154655 0.655174 0.382808 Ti\n0.966116 0.221776 0.969341 H\n0.044569 0.264187 0.404342 H\n0.728853 0.958629 0.439794 H\n0.486781 0.004233 0.560280 H\n0.397931 0.038052 0.351003 H\n0.797887 0.060202 0.783787 H\n0.930784 0.303204 0.196816 H\n0.334085 0.333441 0.294472 H\n0.398563 0.230873 0.701285 H\n0.989038 0.377810 0.690409 H\n0.035819 0.563027 0.847843 H\n0.642809 0.719587 0.911865 H\n0.932667 0.904244 0.062597 H\n0.486480 0.072954 0.056804 H\n0.295889 0.919032 0.866999 H\n0.535303 0.381734 0.892645 H\n0.526237 0.992497 0.954963 C\n0.677840 0.833765 0.014432 C\n0.858462 0.456817 0.744471 C\n0.609070 0.304266 0.802814 C\n0.567879 0.720187 0.144033 C\n0.751661 0.582932 0.619793 C\n0.118476 0.351973 0.310645 C\n0.490833 0.948934 0.439831 C\n0.741370 0.144209 0.877508 C\n0.961992 0.684527 0.554690 O\n0.758503 0.644672 0.234738 O\n0.302174 0.700870 0.162479 O\n0.477147 0.588126 0.583403 O\n",
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{
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"structure_string": "H28 C20\n1.0\n3.724606 0.000000 -2.713880\n0.000004 15.433155 0.000003\n0.081649 0.000002 7.096850\nH C\n28 20\ndirect\n0.129562 0.722121 0.041442 H\n0.835990 0.947263 0.563198 H\n0.164011 0.052737 0.436802 H\n0.164011 0.447263 0.936802 H\n0.835990 0.552738 0.063198 H\n0.188117 0.054932 0.868596 H\n0.188116 0.445068 0.368595 H\n0.811884 0.554932 0.631405 H\n0.753993 0.835030 0.179991 H\n0.246008 0.164970 0.820009 H\n0.246007 0.335030 0.320009 H\n0.753993 0.664970 0.679990 H\n0.401444 0.909753 0.078373 H\n0.598557 0.090247 0.921627 H\n0.811883 0.945068 0.131404 H\n0.401445 0.590248 0.578373 H\n0.598555 0.409753 0.421626 H\n0.870439 0.277879 0.958558 H\n0.870436 0.222121 0.458558 H\n0.379495 0.768613 0.323476 H\n0.620505 0.231387 0.676523 H\n0.129564 0.777879 0.541442 H\n0.379496 0.731388 0.823477 H\n0.010284 0.700659 0.235069 H\n0.989717 0.299341 0.764931 H\n0.989717 0.200659 0.264931 H\n0.010284 0.799341 0.735068 H\n0.620504 0.268613 0.176523 H\n0.391318 0.462548 0.931502 C\n0.378326 0.108583 0.933514 C\n0.608683 0.537453 0.068498 C\n0.545669 0.914559 0.695006 C\n0.454331 0.085442 0.304994 C\n0.454331 0.414558 0.804994 C\n0.545669 0.585442 0.195005 C\n0.621674 0.891417 0.066486 C\n0.378325 0.391417 0.433514 C\n0.235320 0.789760 0.722452 C\n0.476176 0.868260 0.819423 C\n0.523824 0.131740 0.180577 C\n0.523824 0.368260 0.680577 C\n0.476176 0.631740 0.319423 C\n0.764680 0.210241 0.277548 C\n0.764681 0.289760 0.777548 C\n0.235319 0.710241 0.222451 C\n0.391318 0.037452 0.431502 C\n0.621675 0.608583 0.566486 C\n0.608683 0.962548 0.568498 C\n",
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"created_at": "2022-09-04T14:36:39.233412Z",
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"structure_string": "Li3 Co4 O8\n1.0\n-2.840079 -1.639720 4.637830\n-2.810549 1.622672 -4.625774\n-0.000000 -3.279441 -4.637830\nLi Co O\n3 4 8\ndirect\n0.500000 0.000000 0.500000 Li\n-0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.740219 0.720654 0.759782 O\n0.714447 0.741894 0.236276 O\n0.263724 0.741894 0.785554 O\n0.736276 0.258106 0.763724 O\n0.263725 0.741894 0.236276 O\n0.736276 0.258106 0.214446 O\n0.285554 0.258106 0.763724 O\n0.259782 0.279346 0.240218 O\n",
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"structure_string": "Mn2 B4 Mo1\n1.0\n0.000000 0.000000 3.013543\n3.099205 -0.000000 0.000000\n-1.549602 6.424635 -1.506772\nMn B Mo\n2 4 1\ndirect\n0.186341 0.186341 0.372682 Mn\n0.813658 0.813658 0.627317 Mn\n0.352514 0.352514 0.705026 B\n0.647486 0.647485 0.294973 B\n0.927747 0.427747 0.855495 B\n0.072252 0.572252 0.144504 B\n0.500000 -0.000000 -0.000000 Mo\n",
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"created_at": "2022-09-04T14:38:42.892285Z",
"updated_at": "2022-09-04T14:38:42.892309Z",
"structure_string": "Ti1 H20 C11 O4\n1.0\n4.777061 -0.167630 0.362164\n0.082657 6.972412 1.591519\n-0.233627 -0.546211 9.121700\nTi H C O\n1 20 11 4\ndirect\n0.028891 0.113594 0.112420 Ti\n0.862077 0.585591 0.517746 H\n0.036597 0.805426 0.322614 H\n0.084515 0.017480 0.401663 H\n0.093448 0.393087 -0.105184 H\n0.032145 0.187618 0.810657 H\n0.774309 0.431655 0.684962 H\n0.378061 0.913458 0.316096 H\n0.385527 0.288704 0.559468 H\n0.725427 0.260508 0.481989 H\n0.379307 0.241135 -0.139426 H\n0.250638 0.494243 0.342211 H\n0.439613 0.923812 0.705278 H\n0.723880 0.907836 0.577580 H\n0.340759 0.701651 0.534411 H\n0.330359 0.578883 0.717568 H\n0.495770 0.600682 0.946227 H\n0.816611 0.641233 0.028910 H\n0.953181 0.675608 0.774832 H\n0.930631 0.907462 0.811167 H\n0.593643 0.593670 0.306425 H\n0.658183 0.706650 0.954683 C\n0.804028 0.782429 0.801205 C\n0.471942 0.652910 0.627963 C\n0.604951 0.828304 0.674765 C\n0.473431 0.460539 0.341551 C\n0.530984 0.866593 0.022641 C\n0.685206 0.509779 0.584709 C\n0.538462 0.336503 0.226418 C\n0.153751 0.940377 0.311379 C\n0.155656 0.245381 -0.108484 C\n0.564859 0.366162 0.496660 C\n0.798643 0.299583 0.202971 O\n0.706005 -0.019707 0.070611 O\n0.272462 -0.108463 0.029709 O\n0.348493 0.274598 0.157005 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.4206790047649274,
"density_atomic": 0.11660398249246241,
"volume": 308.73731094327877,
"volume_molar": 5.164609845456425,
"formula_full": "Ti1 H20 C11 O4",
"formula_reduced": "TiH20C11O4",
"formula_anonymous": "AB4C11D20",
"energy_above_hull": 4.707666453703704,
"spacegroup": 1
},
{
"id": "jvasp-113207",
"created_at": "2022-09-04T14:38:45.354443Z",
"updated_at": "2022-09-04T14:38:45.354467Z",
"structure_string": "Li3 Cr2 Co1 O6\n1.0\n6.299404 -0.003175 1.467718\n5.630668 2.824548 1.467718\n0.023790 0.005626 5.784020\nLi Cr Co O\n3 2 1 6\ndirect\n0.162605 0.162607 0.168480 Li\n0.499998 0.500002 0.500000 Li\n0.837391 0.837397 0.831520 Li\n0.164997 0.165000 0.673178 Cr\n0.834999 0.835004 0.326823 Cr\n0.499999 0.500001 0.000000 Co\n0.659704 0.659709 0.908867 O\n0.995898 0.995903 0.229726 O\n0.329110 0.329113 0.568086 O\n0.004098 0.004100 0.770275 O\n0.340293 0.340295 0.091134 O\n0.670886 0.670890 0.431914 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.513739706819436,
"density_atomic": 0.11660217325378193,
"volume": 102.91403380520428,
"volume_molar": 5.164689981286155,
"formula_full": "Li3 Cr2 Co1 O6",
"formula_reduced": "Li3Cr2CoO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.817807225,
"spacegroup": 12
}
]
}