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{
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{
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"updated_at": "2022-09-04T14:38:02.683115Z",
"structure_string": "Ba2 Nb20 Si2 O38\n1.0\n3.930018 -6.806990 -0.000000\n3.930018 6.806990 -0.000000\n-0.000000 0.000000 14.628856\nBa Nb Si O\n2 20 2 38\ndirect\n0.666667 0.333333 0.592211 Ba\n0.333333 0.666667 0.092211 Ba\n0.689018 0.553030 0.001193 Nb\n0.180692 0.952397 0.673243 Nb\n0.047603 0.228295 0.673243 Nb\n0.446971 0.135988 0.001193 Nb\n0.523716 0.636398 0.338923 Nb\n0.333333 0.666667 0.832774 Nb\n0.864013 0.310982 0.001193 Nb\n0.952397 0.771705 0.173243 Nb\n0.636398 0.112682 0.838923 Nb\n0.228295 0.180692 0.173243 Nb\n0.112682 0.476284 0.338923 Nb\n0.887318 0.523716 0.838923 Nb\n0.666667 0.333333 0.332773 Nb\n0.363602 0.887318 0.338923 Nb\n0.135988 0.689018 0.501193 Nb\n0.553030 0.864013 0.501193 Nb\n0.476284 0.363602 0.838923 Nb\n0.310982 0.446971 0.501193 Nb\n0.819308 0.047603 0.173243 Nb\n0.771705 0.819308 0.673243 Nb\n0.000000 0.000000 0.890228 Si\n0.000000 0.000000 0.390228 Si\n0.000000 0.000000 0.775990 O\n0.906485 0.543875 0.082394 O\n0.257473 0.205005 0.596695 O\n0.843367 0.267416 0.261126 O\n0.424049 0.156633 0.261126 O\n0.947532 0.742527 0.596695 O\n0.205005 0.947532 0.096695 O\n0.093515 0.456126 0.582394 O\n0.496390 0.596619 0.920630 O\n0.134634 0.699819 0.252732 O\n0.267416 0.424049 0.761126 O\n0.847911 0.075470 0.919897 O\n0.575951 0.843367 0.761126 O\n0.052469 0.257473 0.096695 O\n0.075470 0.227559 0.419897 O\n0.637390 0.093515 0.082394 O\n0.732584 0.575951 0.261126 O\n0.503611 0.403382 0.420630 O\n0.362611 0.906485 0.582394 O\n0.565185 0.865366 0.252732 O\n0.000000 0.000000 0.275990 O\n0.227559 0.152089 0.919897 O\n0.699819 0.565185 0.752732 O\n0.152089 0.924530 0.419897 O\n0.300181 0.434815 0.252732 O\n0.434815 0.134634 0.752732 O\n0.772441 0.847911 0.419897 O\n0.865366 0.300181 0.752732 O\n0.899771 0.496390 0.420630 O\n0.403382 0.899771 0.920630 O\n0.100229 0.503611 0.920630 O\n0.456126 0.362611 0.082394 O\n0.794996 0.052469 0.596695 O\n0.156633 0.732584 0.761126 O\n0.742527 0.794996 0.096695 O\n0.543875 0.637390 0.582394 O\n0.924530 0.772441 0.919897 O\n0.596619 0.100229 0.420630 O\n",
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{
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{
"id": "jvasp-98386",
"created_at": "2022-09-04T14:36:18.246953Z",
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"structure_string": "K4 Co2 H24 S4 O28\n1.0\n6.120138 -0.007297 0.000000\n-2.210542 8.661828 0.000000\n0.000000 0.000000 12.016664\nK Co H S O\n4 2 24 4 28\ndirect\n0.344087 0.136242 0.337947 K\n0.655913 0.363758 0.837947 K\n0.655913 0.863758 0.662053 K\n0.344088 0.636242 0.162053 K\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.676679 0.280279 0.585495 H\n0.676679 0.780279 0.914504 H\n0.323322 0.719721 0.414505 H\n0.091005 0.256362 0.122717 H\n0.908995 0.243637 0.622717 H\n0.908996 0.743637 0.877283 H\n0.091005 0.756363 0.377283 H\n0.927407 0.727252 0.101200 H\n0.072594 0.772748 0.601200 H\n0.072594 0.272748 0.898799 H\n-0.000518 0.643561 0.694269 H\n0.000519 0.856439 0.194269 H\n0.323322 0.219721 0.085495 H\n-0.000519 0.143561 0.805731 H\n0.000519 0.356439 0.305731 H\n0.340599 0.896472 0.942132 H\n0.659402 0.603528 0.442132 H\n0.659401 0.103528 0.057868 H\n0.340599 0.396472 0.557868 H\n0.334153 0.028512 0.853210 H\n0.665848 0.471488 0.353211 H\n0.927407 0.227252 0.398800 H\n0.665848 0.971488 0.146789 H\n0.334153 0.528512 0.646789 H\n0.722285 0.413988 0.130358 S\n0.277716 0.086012 0.630357 S\n0.277716 0.586012 0.869642 S\n0.722285 0.913988 0.369642 S\n0.831136 0.827983 0.886055 O\n0.572185 0.410295 0.229241 O\n0.427816 0.089705 0.729241 O\n0.427816 0.589705 0.770758 O\n0.572185 0.910295 0.270759 O\n0.745228 0.560574 0.068410 O\n0.254773 0.939426 0.568410 O\n0.254772 0.439426 0.931590 O\n0.745228 0.060574 0.431590 O\n0.614244 0.282224 0.055880 O\n0.385757 0.217776 0.555880 O\n0.385757 0.717776 0.944120 O\n0.614244 0.782224 0.444120 O\n0.948790 0.397754 0.167878 O\n0.051211 0.102246 0.667877 O\n0.051211 0.602246 0.832122 O\n0.948790 0.897754 0.332122 O\n0.168864 0.172017 0.113945 O\n0.831136 0.327983 0.613945 O\n0.299525 0.496556 0.567829 O\n0.700476 0.003444 0.067829 O\n0.700476 0.503444 0.432171 O\n0.299525 0.996556 0.932171 O\n0.039418 0.326751 0.381534 O\n0.960582 0.173249 0.881534 O\n0.960582 0.673249 0.618466 O\n0.168865 0.672017 0.386055 O\n0.039418 0.826751 0.118466 O\n",
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{
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"structure_string": "H40 C20\n1.0\n8.553841 0.000000 -3.731294\n0.000000 5.200534 0.000000\n-0.028544 0.000000 9.817612\nH C\n40 20\ndirect\n0.480242 0.120644 0.176019 H\n0.919910 0.698751 0.308897 H\n0.080090 0.301249 0.691104 H\n0.031357 0.774126 0.067384 H\n0.968643 0.225874 0.932616 H\n0.968643 0.274126 0.432616 H\n0.031358 0.725873 0.567384 H\n0.199850 0.644290 0.210828 H\n0.800150 0.144290 0.289172 H\n0.199850 0.855709 0.710828 H\n0.185930 0.965683 0.949509 H\n0.814071 0.034317 0.050492 H\n0.814071 0.465683 0.550492 H\n0.185929 0.534316 0.449509 H\n0.332491 0.747971 0.058226 H\n0.667510 0.252029 0.941774 H\n0.667509 0.247971 0.441774 H\n0.332491 0.752028 0.558226 H\n0.919911 0.801248 0.808897 H\n0.080090 0.198751 0.191104 H\n0.800151 0.355709 0.789172 H\n0.870756 0.484077 0.155865 H\n0.129244 0.515922 0.844135 H\n0.519758 0.879355 0.823981 H\n0.519758 0.620644 0.323981 H\n0.480243 0.379355 0.676019 H\n0.311899 0.317293 0.097457 H\n0.688102 0.682707 0.902543 H\n0.311899 0.182707 0.597457 H\n0.353272 0.321957 0.358797 H\n0.646728 0.678042 0.641203 H\n0.688102 0.817292 0.402543 H\n0.870757 0.015922 0.655865 H\n0.353272 0.178043 0.858797 H\n0.409234 0.992998 0.381332 H\n0.590766 0.007001 0.618668 H\n0.590766 0.492999 0.118668 H\n0.409235 0.507001 0.881332 H\n0.129244 0.984077 0.344135 H\n0.646728 0.821956 0.141203 H\n0.160618 0.457743 0.751826 C\n0.151844 0.819921 0.145179 C\n0.848156 0.180078 0.854822 C\n0.742867 0.093742 0.935193 C\n0.151844 0.680077 0.645178 C\n0.257133 0.906257 0.064808 C\n0.839382 0.542257 0.248175 C\n0.848156 0.319922 0.354822 C\n0.839382 0.957742 0.748175 C\n0.355961 0.134965 0.157119 C\n0.330456 0.366007 0.802416 C\n0.669544 0.633993 0.197584 C\n0.669544 0.866006 0.697584 C\n0.330456 0.133993 0.302416 C\n0.355961 0.365035 0.657119 C\n0.644039 0.634964 0.342882 C\n0.644039 0.865035 0.842882 C\n0.742867 0.406258 0.435193 C\n0.160618 0.042257 0.251826 C\n0.257133 0.593742 0.564807 C\n",
"nsites": 60,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.067989677257328,
"density_atomic": 0.13755849613148502,
"volume": 436.1780746908509,
"volume_molar": 4.377876270356829,
"formula_full": "H40 C20",
"formula_reduced": "H2C",
"formula_anonymous": "AB2",
"energy_above_hull": 3.26792,
"spacegroup": 14
}
]
}