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{
"id": "jvasp-29753",
"created_at": "2022-09-04T14:37:14.231513Z",
"updated_at": "2022-09-04T14:37:14.231547Z",
"structure_string": "B4 O2\n1.0\n2.598481 -0.000000 0.000000\n-1.299240 2.250350 0.000000\n0.000000 -0.000000 9.403801\nB O\n4 2\ndirect\n0.000000 0.000000 0.592564 B\n0.666667 0.333333 0.021618 B\n0.000000 0.000000 0.407436 B\n0.333333 0.666667 0.978381 B\n0.333333 0.666667 0.649289 O\n0.666667 0.333333 0.350711 O\n",
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{
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"structure_string": "Li6 H8 Rh2\n1.0\n1.872544 4.448900 -0.000000\n-1.872544 4.448900 -0.000000\n0.000000 -0.000000 8.800119\nLi H Rh\n6 8 2\ndirect\n0.838355 0.838355 0.430354 Li\n0.161645 0.161645 0.569646 Li\n0.838355 0.838355 0.069646 Li\n0.161645 0.161645 0.930354 Li\n0.510196 0.510196 0.250000 Li\n0.489804 0.489804 0.750000 Li\n0.062697 0.062697 0.121984 H\n0.937303 0.937303 0.878016 H\n0.062697 0.062697 0.378016 H\n0.937303 0.937303 0.621984 H\n0.333212 0.333212 0.388222 H\n0.666788 0.666788 0.611778 H\n0.333212 0.333212 0.111778 H\n0.666788 0.666788 0.888222 H\n0.202154 0.202154 0.250000 Rh\n0.797846 0.797846 0.750000 Rh\n",
"nsites": 16,
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"spacegroup": 63
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{
"id": "jvasp-40676",
"created_at": "2022-09-04T14:37:57.947574Z",
"updated_at": "2022-09-04T14:37:57.947600Z",
"structure_string": "Li14 V2 O8 F4\n1.0\n-5.359812 0.114622 0.729844\n2.501480 4.953236 -1.592774\n1.349536 -0.165833 -9.710562\nLi V O F\n14 2 8 4\ndirect\n0.230770 0.069296 0.799890 Li\n0.015824 0.108658 0.252355 Li\n0.468493 0.581403 0.737133 Li\n0.485470 0.985185 0.380952 Li\n0.002196 0.522893 0.118239 Li\n0.957927 0.205948 0.452696 Li\n0.441671 0.681873 0.952996 Li\n0.484149 0.823885 0.183784 Li\n0.516227 0.293813 0.046928 Li\n0.034463 0.761244 0.557772 Li\n0.972360 0.467876 0.864327 Li\n0.561790 0.056972 0.617258 Li\n0.482884 0.382725 0.248997 Li\n0.966614 0.649076 0.321277 Li\n0.002539 -0.025189 0.010298 V\n0.495668 0.525366 0.474200 V\n0.775359 0.864786 0.381554 O\n0.210595 0.456211 0.302710 O\n0.339903 0.709743 0.540280 O\n0.246604 0.328609 0.886765 O\n0.162556 0.774097 0.959047 O\n0.678117 0.320004 0.444233 O\n0.278456 0.042693 0.190786 O\n0.718107 0.641547 0.115147 O\n0.807832 0.197977 0.056538 F\n0.229340 0.122557 0.605694 F\n0.762269 0.536481 0.686515 F\n0.671808 0.914289 0.811621 F\n",
"nsites": 28,
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"elements": [
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"F"
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"formula_full": "Li14 V2 O8 F4",
"formula_reduced": "Li7V(O2F)2",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
},
{
"id": "jvasp-33330",
"created_at": "2022-09-04T14:37:51.299674Z",
"updated_at": "2022-09-04T14:37:51.299714Z",
"structure_string": "Si1 H12 C2 N6 F6\n1.0\n5.768193 3.664037 -2.560732\n-5.768193 3.664037 2.560732\n-0.073272 0.000000 5.885570\nSi H C N F\n1 12 2 6 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.547422 0.010915 0.746421 H\n0.989086 0.452579 0.746421 H\n0.452579 0.989086 0.253579 H\n0.010915 0.547422 0.253579 H\n0.305625 0.012619 0.739956 H\n0.987381 0.694376 0.739956 H\n0.694376 0.987381 0.260044 H\n0.012619 0.305625 0.260044 H\n0.307479 0.452579 0.741433 H\n0.547422 0.692522 0.741433 H\n0.692522 0.547422 0.258567 H\n0.452579 0.307479 0.258567 H\n0.722204 0.277797 0.272660 C\n0.277797 0.722204 0.727340 C\n0.382655 0.617346 0.719804 N\n0.617346 0.382654 0.280197 N\n0.383176 0.933027 0.727986 N\n0.066974 0.616825 0.727986 N\n0.616825 0.066973 0.272014 N\n0.933028 0.383176 0.272014 N\n0.179794 0.152795 0.806900 F\n0.847206 0.820207 0.806900 F\n0.820207 0.847206 0.193100 F\n0.152795 0.179794 0.193100 F\n0.851254 0.148747 0.832559 F\n0.148748 0.851253 0.167441 F\n",
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],
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"density_atomic": 0.10913210248298731,
"volume": 247.40657776852646,
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"formula_full": "Si1 H12 C2 N6 F6",
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{
"id": "jvasp-110297",
"created_at": "2022-09-04T14:38:14.766861Z",
"updated_at": "2022-09-04T14:38:14.766885Z",
"structure_string": "Li4 C1 O4\n1.0\n4.152988 0.278402 1.801763\n-1.276476 3.961745 1.801763\n0.137219 0.202269 5.077968\nLi C O\n4 1 4\ndirect\n0.737704 0.737704 0.071634 Li\n0.537633 0.037318 0.472105 Li\n0.037318 0.537634 0.472105 Li\n0.327278 0.327278 0.891774 Li\n0.031442 0.031442 0.484624 C\n0.752203 0.106576 0.689089 O\n0.106576 0.752204 0.689089 O\n0.949992 0.949993 0.275146 O\n0.321774 0.321774 0.275801 O\n",
"nsites": 9,
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"elements": [
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"C",
"O"
],
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"density": 2.0896292446535973,
"density_atomic": 0.10913931084382532,
"volume": 82.46341240764015,
"volume_molar": 5.517847522985993,
"formula_full": "Li4 C1 O4",
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"formula_anonymous": "AB4C4",
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"spacegroup": 42
},
{
"id": "jvasp-102321",
"created_at": "2022-09-04T14:36:46.734573Z",
"updated_at": "2022-09-04T14:36:46.734602Z",
"structure_string": "Ti1 V1 N2\n1.0\n2.836631 -0.000557 4.249479\n1.287604 2.527558 4.249479\n-0.000909 -0.000557 5.109260\nTi V N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.500001 V\n0.249152 0.249152 0.249153 N\n0.750847 0.750846 0.750850 N\n",
"nsites": 4,
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"elements": [
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},
{
"id": "jvasp-18227",
"created_at": "2022-09-04T14:38:11.508998Z",
"updated_at": "2022-09-04T14:38:11.509023Z",
"structure_string": "Co4 C2\n1.0\n2.886560 0.000000 0.000000\n0.000000 4.365149 0.000000\n0.000000 -0.000000 4.362866\nCo C\n4 2\ndirect\n0.000000 0.743753 0.647277 Co\n0.000000 0.256247 0.352724 Co\n0.500000 0.243753 0.852725 Co\n0.500000 0.756248 0.147276 Co\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
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},
{
"id": "jvasp-112826",
"created_at": "2022-09-04T14:38:42.862799Z",
"updated_at": "2022-09-04T14:38:42.862827Z",
"structure_string": "Li4 Mn5 Fe1 O12\n1.0\n4.863325 -0.030179 0.199254\n-2.422810 4.216969 0.199254\n0.410347 0.703965 9.930422\nLi Mn Fe O\n4 5 1 12\ndirect\n0.915389 0.245384 0.241145 Li\n0.754615 0.084609 0.758854 Li\n0.245384 0.915390 0.241145 Li\n0.084610 0.754615 0.758854 Li\n0.833233 0.166766 0.500000 Mn\n0.336752 0.663248 -0.000000 Mn\n0.663247 0.336752 -0.000000 Mn\n0.166767 0.833233 0.499999 Mn\n0.500000 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Fe\n-0.029864 0.627184 0.107151 O\n0.706907 0.706907 0.890695 O\n0.372816 0.029863 0.892848 O\n0.199089 0.536367 0.391559 O\n0.873443 0.873443 0.391294 O\n0.029864 0.372815 0.892848 O\n0.463633 0.800910 0.608440 O\n0.800910 0.463632 0.608440 O\n0.627184 -0.029864 0.107151 O\n0.293092 0.293092 0.109304 O\n0.536367 0.199089 0.391559 O\n0.126556 0.126556 0.608705 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mn5 Fe1 O12",
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{
"id": "jvasp-49684",
"created_at": "2022-09-04T14:37:18.704890Z",
"updated_at": "2022-09-04T14:37:18.704915Z",
"structure_string": "Zn4 Co4 O12\n1.0\n4.978900 -0.000000 0.000000\n-0.000000 5.033406 0.000000\n0.000000 0.000000 7.311606\nZn Co O\n4 4 12\ndirect\n0.999507 0.043412 0.250000 Zn\n0.499507 0.456588 0.750000 Zn\n0.500493 0.543413 0.250000 Zn\n0.000493 0.956589 0.750000 Zn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.180960 0.185625 0.938513 O\n0.680961 0.314376 0.061488 O\n0.319040 0.685625 0.938513 O\n0.819040 0.814376 0.061488 O\n0.180960 0.185625 0.561488 O\n0.385596 0.932517 0.250000 O\n0.114404 0.432516 0.250000 O\n0.614404 0.067484 0.750000 O\n0.319040 0.685625 0.561488 O\n0.885596 0.567484 0.750000 O\n0.680961 0.314376 0.438513 O\n0.819040 0.814376 0.438513 O\n",
"nsites": 20,
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],
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"density": 6.247237634488493,
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"volume": 183.23487941031826,
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"formula_full": "Zn4 Co4 O12",
"formula_reduced": "ZnCoO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-116876",
"created_at": "2022-09-04T14:38:50.962137Z",
"updated_at": "2022-09-04T14:38:50.962164Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n2.851319 0.001441 -0.803193\n-0.860198 14.754638 2.437168\n0.294776 0.399800 6.508845\nLi Mn Fe O\n12 2 4 12\ndirect\n0.019523 0.310190 0.728821 Li\n0.960095 0.824324 0.095970 Li\n0.670438 0.288586 0.052250 Li\n0.610994 0.802840 0.419151 Li\n0.964562 0.152033 0.777043 Li\n0.964625 0.657499 0.271741 Li\n0.665880 0.455518 0.876191 Li\n0.665748 0.960975 0.370527 Li\n0.315059 0.140834 0.489298 Li\n0.315770 0.632752 -0.001155 Li\n0.314691 0.480331 0.149004 Li\n0.315169 0.972260 0.658090 Li\n0.279521 0.791922 0.767217 Mn\n0.350938 0.321194 0.380685 Mn\n0.011962 0.995747 0.028157 Fe\n0.009422 0.496059 0.522738 Fe\n0.618282 0.117195 0.119349 Fe\n0.621099 0.617000 0.625201 Fe\n0.441677 0.067669 0.815652 O\n0.518869 0.390832 0.646830 O\n0.519114 0.893284 0.145006 O\n0.111215 0.219687 0.002715 O\n0.111606 0.722223 0.501033 O\n0.864335 0.230011 0.498668 O\n0.840249 0.719097 0.961469 O\n0.790185 0.393962 0.186374 O\n0.766018 0.883062 0.649017 O\n0.188619 0.045337 0.331908 O\n0.186557 0.540938 0.832136 O\n0.443954 0.572113 0.315784 O\n",
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],
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"density_atomic": 0.10915891469615348,
"volume": 274.82867600420667,
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"formula_full": "Li12 Mn2 Fe4 O12",
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"spacegroup": 12
},
{
"id": "jvasp-112006",
"created_at": "2022-09-04T14:38:43.074627Z",
"updated_at": "2022-09-04T14:38:43.074654Z",
"structure_string": "Sn1 H12 C7 O4\n1.0\n4.983171 -0.093957 0.551576\n0.236720 5.624354 1.189726\n-0.171535 0.162292 7.852219\nSn H C O\n1 12 7 4\ndirect\n0.004209 0.799053 0.760903 Sn\n0.070545 0.666529 0.450856 H\n0.033594 0.407972 0.626812 H\n0.039682 0.893586 0.077441 H\n0.966331 0.166132 0.921610 H\n0.299795 0.039826 -0.079786 H\n0.742263 0.584439 0.557416 H\n0.766588 0.314067 0.352968 H\n0.347610 0.009482 0.256285 H\n0.622535 0.094240 0.103739 H\n0.361177 0.500899 0.241988 H\n0.148284 0.369856 0.123121 H\n0.844882 0.013862 0.362065 H\n0.357715 0.390215 0.144577 C\n0.499976 0.145579 0.212422 C\n0.674443 0.140711 0.363463 C\n0.523918 0.071039 0.543610 C\n-0.043621 0.588265 0.574348 C\n0.086961 0.000581 -0.055114 C\n0.501277 0.521355 0.974182 C\n0.749129 0.564402 0.979529 O\n0.654237 0.040969 0.680478 O\n0.272021 0.045901 0.549996 O\n0.381914 0.574906 0.833562 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.1062827644619078,
"density_atomic": 0.1091603465202711,
"volume": 219.8600569259204,
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"formula_full": "Sn1 H12 C7 O4",
"formula_reduced": "SnH12C7O4",
"formula_anonymous": "AB4C7D12",
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},
{
"id": "jvasp-35942",
"created_at": "2022-09-04T14:37:43.389744Z",
"updated_at": "2022-09-04T14:37:43.389768Z",
"structure_string": "Li2 O4\n1.0\n2.887142 0.000000 0.000000\n0.000000 3.916424 0.000000\n0.000000 -0.000000 4.860793\nLi O\n2 4\ndirect\n0.500000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.631940 0.088764 O\n0.500000 0.368059 0.911235 O\n0.000000 0.131940 0.411236 O\n0.000000 0.868059 0.588764 O\n",
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"elements": [
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],
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"volume": 54.96230965708151,
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"formula_full": "Li2 O4",
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"formula_anonymous": "AB2",
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"spacegroup": 58
}
]
}