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{
"id": "jvasp-112054",
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{
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"structure_string": "K2 H6 Pb1 O6\n1.0\n3.353541 1.936168 4.227054\n-3.353541 1.936168 4.227054\n0.000000 -3.872335 4.227054\nK H Pb O\n2 6 1 6\ndirect\n0.709518 0.709518 0.709517 K\n0.290481 0.290481 0.290481 K\n0.632721 0.195241 0.747368 H\n0.195241 0.747369 0.632720 H\n0.747369 0.632721 0.195240 H\n0.367278 0.804759 0.252630 H\n0.804759 0.252631 0.367277 H\n0.252631 0.367278 0.804758 H\n0.000000 0.000000 0.000000 Pb\n0.813248 0.207577 0.684339 O\n0.207577 0.684340 0.813247 O\n0.684340 0.813248 0.207575 O\n0.186752 0.792423 0.315658 O\n0.792423 0.315659 0.186751 O\n0.315659 0.186752 0.792422 O\n",
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{
"id": "jvasp-85691",
"created_at": "2022-09-04T14:35:54.802438Z",
"updated_at": "2022-09-04T14:35:54.802453Z",
"structure_string": "Na2 Hf1 H6 O6\n1.0\n2.986175 1.723998 4.719139\n-2.986171 1.724068 4.719118\n0.000062 -3.447979 4.719106\nNa Hf H O\n2 1 6 6\ndirect\n0.168028 0.168018 0.168030 Na\n0.831972 0.831984 0.831970 Na\n0.500000 0.500001 0.500000 Hf\n0.077485 0.646998 0.325024 H\n0.646979 0.325041 0.077483 H\n0.325032 0.077490 0.646967 H\n0.922515 0.353004 0.674976 H\n0.353020 0.674961 0.922517 H\n0.674968 0.922511 0.353033 H\n0.128188 0.712646 0.414211 O\n0.712651 0.414225 0.128164 O\n0.414206 0.128190 0.712633 O\n0.871812 0.287355 0.585789 O\n0.287349 0.585777 0.871836 O\n0.585794 0.871811 0.287367 O\n",
"nsites": 15,
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{
"id": "jvasp-86104",
"created_at": "2022-09-04T14:35:53.060344Z",
"updated_at": "2022-09-04T14:35:53.060356Z",
"structure_string": "Cd2 Ru1 C6 N6\n1.0\n6.369767 0.000000 0.000000\n-3.184884 5.516381 -0.000000\n-0.000000 -0.000000 6.674365\nCd Ru C N\n2 1 6 6\ndirect\n0.666667 0.333333 0.500121 Cd\n0.333333 0.666667 0.499880 Cd\n0.000000 0.000000 0.000000 Ru\n0.250127 0.000066 0.183222 C\n0.000066 0.749939 0.816778 C\n0.749940 0.749873 0.183222 C\n0.749874 0.999934 0.816778 C\n0.999935 0.250061 0.183222 C\n0.250061 0.250127 0.816778 C\n0.385715 0.385789 0.696121 N\n0.999927 0.385714 0.303880 N\n0.614286 0.614211 0.303880 N\n0.385789 0.000073 0.303880 N\n0.000073 0.614285 0.696121 N\n0.614212 0.999927 0.696121 N\n",
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{
"id": "jvasp-56858",
"created_at": "2022-09-04T14:37:55.924751Z",
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"structure_string": "Mn2 Fe1 C6 N6\n1.0\n2.981527 -5.164157 0.000000\n2.981527 5.164157 0.000000\n0.000000 0.000000 6.475485\nMn Fe C N\n2 1 6 6\ndirect\n0.666668 0.333333 0.500004 Mn\n0.333333 0.666668 0.499995 Mn\n0.000000 0.000000 0.000000 Fe\n0.245979 -0.000004 0.821892 C\n0.245983 0.245979 0.178107 C\n0.754022 1.000005 0.178107 C\n1.000004 0.245983 0.821892 C\n-0.000003 0.754018 0.178107 C\n0.754018 0.754022 0.821892 C\n0.615612 0.615615 0.690748 N\n0.615615 0.000003 0.309251 N\n0.999998 0.615612 0.309251 N\n0.384386 0.999998 0.690748 N\n0.384389 0.384386 0.309251 N\n0.000003 0.384389 0.690748 N\n",
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{
"id": "jvasp-12368",
"created_at": "2022-09-04T14:38:35.235334Z",
"updated_at": "2022-09-04T14:38:35.235360Z",
"structure_string": "Fe1 Sn2 C6 N6\n1.0\n3.581836 -6.203920 0.000000\n3.581835 6.203920 0.000000\n0.000000 0.000000 5.284759\nFe Sn C N\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.666668 0.333334 0.585927 Sn\n0.333334 0.666668 0.414074 Sn\n0.827547 0.755199 0.197780 C\n0.927652 0.172454 0.197780 C\n0.244802 0.072349 0.197780 C\n0.755199 0.927653 0.802220 C\n0.172454 0.244802 0.802220 C\n0.072349 0.827547 0.802220 C\n0.887020 0.289259 0.311415 N\n0.710743 0.597762 0.311415 N\n0.402240 0.112981 0.311415 N\n0.112982 0.710743 0.688585 N\n0.597762 0.887020 0.688585 N\n0.289258 0.402240 0.688585 N\n",
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{
"id": "jvasp-86782",
"created_at": "2022-09-04T14:38:11.909448Z",
"updated_at": "2022-09-04T14:38:11.909469Z",
"structure_string": "Cd2 Os1 C6 N6\n1.0\n6.382181 -0.000000 0.000000\n-3.191091 5.527131 -0.000000\n-0.000000 0.000000 6.674901\nCd Os C N\n2 1 6 6\ndirect\n0.333333 0.666667 0.500031 Cd\n0.666667 0.333333 0.499969 Cd\n0.000000 0.000000 0.000000 Os\n0.999977 0.748645 0.816264 C\n0.251355 0.251333 0.816264 C\n0.748667 0.000023 0.816264 C\n0.251333 0.999977 0.183735 C\n0.748645 0.748667 0.183735 C\n0.000023 0.251355 0.183735 C\n0.612029 0.612046 0.303339 N\n0.000017 0.387971 0.303339 N\n0.612046 0.000017 0.696661 N\n0.387953 0.999983 0.303339 N\n0.999983 0.612029 0.696661 N\n0.387971 0.387953 0.696661 N\n",
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{
"id": "jvasp-56598",
"created_at": "2022-09-04T14:37:14.885605Z",
"updated_at": "2022-09-04T14:37:14.885633Z",
"structure_string": "Mn2 Os1 C6 N6\n1.0\n3.006375 -5.207195 0.000000\n3.006375 5.207195 0.000000\n-0.000000 0.000000 6.795691\nMn Os C N\n2 1 6 6\ndirect\n0.333334 0.666668 0.500002 Mn\n0.666668 0.333334 0.499998 Mn\n0.000000 0.000000 0.000000 Os\n0.739155 0.000004 0.813374 C\n0.260846 -0.000004 0.186626 C\n0.260850 0.260846 0.813374 C\n-0.000004 0.739151 0.813374 C\n0.000004 0.260850 0.186626 C\n0.739152 0.739156 0.186626 C\n0.607257 0.607260 0.316061 N\n0.000003 0.392745 0.316061 N\n0.392745 0.392741 0.683938 N\n-0.000003 0.607256 0.683938 N\n0.392741 -0.000003 0.316061 N\n0.607260 0.000003 0.683938 N\n",
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"created_at": "2022-09-04T14:37:27.253313Z",
"updated_at": "2022-09-04T14:37:27.253335Z",
"structure_string": "Fe1 Ni2 C6 N6\n1.0\n6.134035 0.000000 3.541487\n2.044678 5.783224 3.541487\n-0.000000 0.000000 7.082974\nFe Ni C N\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Ni\n0.500001 0.500000 0.500000 Ni\n0.187869 0.812131 0.187869 C\n0.812132 0.187868 0.812131 C\n0.187869 0.812131 0.812132 C\n0.812132 0.187868 0.187868 C\n0.187868 0.187868 0.812131 C\n0.812133 0.812131 0.187869 C\n0.304727 0.695273 0.695273 N\n0.695274 0.304727 0.695273 N\n0.304727 0.695273 0.304727 N\n0.695274 0.304727 0.304727 N\n0.304727 0.304727 0.695273 N\n0.695274 0.695273 0.304727 N\n",
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"updated_at": "2022-09-04T14:38:54.429788Z",
"structure_string": "Li2 H6 Pt1 O6\n1.0\n5.459764 -0.000000 0.000000\n-2.729881 4.728294 0.000000\n-0.000000 -0.000000 4.583847\nLi H Pt O\n2 6 1 6\ndirect\n0.666666 0.333333 -0.000000 Li\n0.333333 0.666666 -0.000000 Li\n0.307104 0.307104 0.433808 H\n0.692895 0.692895 0.566192 H\n0.692895 0.000000 0.433808 H\n0.307104 0.000000 0.566192 H\n-0.000000 0.692895 0.433808 H\n-0.000000 0.307104 0.566192 H\n0.000000 0.000000 0.000000 Pt\n0.324841 0.324841 0.221798 O\n0.675158 0.675158 0.778203 O\n0.675158 0.000000 0.221798 O\n0.324841 0.000000 0.778203 O\n-0.000000 0.675158 0.221798 O\n-0.000000 0.324841 0.778203 O\n",
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{
"id": "jvasp-96788",
"created_at": "2022-09-04T14:36:08.593301Z",
"updated_at": "2022-09-04T14:36:08.593329Z",
"structure_string": "Co4 H24 C8 O24\n1.0\n6.963825 0.000000 0.000000\n0.000000 8.515800 -1.178080\n0.000000 -0.083744 9.260312\nCo H C O\n4 24 8 24\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.959989 0.328921 0.878432 H\n0.540012 0.328921 0.378432 H\n0.040012 0.671079 0.121568 H\n0.737589 0.907390 0.239216 H\n0.237588 0.092610 0.260784 H\n0.262412 0.092611 0.760783 H\n0.762412 0.907390 0.739216 H\n0.105578 0.791051 0.478748 H\n0.605578 0.208949 0.021252 H\n0.894423 0.208949 0.521252 H\n0.880655 0.761022 0.444000 H\n0.459989 0.671079 0.621568 H\n0.380655 0.238979 0.056000 H\n0.119346 0.238979 0.556000 H\n0.619346 0.761022 0.944000 H\n0.905058 0.293313 0.265504 H\n0.405058 0.706688 0.234496 H\n0.094943 0.706688 0.734496 H\n0.594943 0.293313 0.765504 H\n0.843313 0.464676 0.226457 H\n0.343312 0.535324 0.273543 H\n0.394422 0.791052 0.978748 H\n0.156688 0.535325 0.773543 H\n0.656688 0.464676 0.726457 H\n0.396748 0.329005 0.430251 C\n0.704241 0.023318 0.785488 C\n0.204241 0.976682 0.714512 C\n0.295760 0.976682 0.214512 C\n0.896748 0.670995 0.069749 C\n0.103253 0.329005 0.930251 C\n0.603253 0.670996 0.569749 C\n0.795760 0.023318 0.285488 C\n0.717228 0.559537 0.586750 O\n0.217228 0.440463 0.913250 O\n0.282773 0.440463 0.413250 O\n0.782773 0.559537 0.086750 O\n0.354972 0.217296 0.501350 O\n0.854972 0.782704 -0.001350 O\n0.645029 0.782704 0.498650 O\n0.145029 0.217296 0.001350 O\n0.744126 0.081904 0.413722 O\n0.244125 0.918096 0.086278 O\n0.255875 0.918096 0.586278 O\n0.755876 0.081904 0.913722 O\n0.408439 0.907494 0.291819 O\n0.618487 0.405061 0.807308 O\n0.591561 0.092507 0.708181 O\n0.012847 0.719299 0.419984 O\n0.512847 0.280701 0.080015 O\n0.987154 0.280701 0.580015 O\n0.487154 0.719300 0.919984 O\n0.881514 0.405060 0.307308 O\n0.381513 0.594940 0.192692 O\n0.118487 0.594940 0.692692 O\n0.908440 0.092506 0.208181 O\n0.091561 0.907494 0.791819 O\n",
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"formula_full": "Co4 H24 C8 O24",
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{
"id": "jvasp-51374",
"created_at": "2022-09-04T14:36:59.804217Z",
"updated_at": "2022-09-04T14:36:59.804245Z",
"structure_string": "Na2 H6 Pt1 O6\n1.0\n2.919108 -5.056043 -0.000000\n2.919108 5.056043 0.000000\n0.000000 -0.000000 4.545928\nNa H Pt O\n2 6 1 6\ndirect\n0.666667 0.333334 0.054149 Na\n0.333333 0.666667 0.945851 Na\n0.667315 0.813644 0.411761 H\n0.186357 0.853672 0.411761 H\n0.146329 0.332685 0.411761 H\n0.332685 0.186357 0.588239 H\n0.813644 0.146329 0.588239 H\n0.853672 0.667315 0.588239 H\n0.000000 0.000000 0.000000 Pt\n0.698770 0.718523 0.250111 O\n0.281478 0.980246 0.250111 O\n0.019754 0.301231 0.250111 O\n0.301231 0.281477 0.749890 O\n0.718523 0.019754 0.749890 O\n0.980247 0.698770 0.749890 O\n",
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"density": 4.245862618281867,
"density_atomic": 0.11178352188137566,
"volume": 134.1879352836812,
"volume_molar": 5.38732423048066,
"formula_full": "Na2 H6 Pt1 O6",
"formula_reduced": "Na2H6PtO6",
"formula_anonymous": "AB2C6D6",
"energy_above_hull": 2.4981246933333336,
"spacegroup": 147
}
]
}