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{
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{
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"structure_string": "H20 Pb1 C12 O4\n1.0\n3.838345 -0.200944 -0.361401\n-0.396977 4.922657 -0.378883\n0.398266 0.881922 15.875281\nH Pb C O\n20 1 12 4\ndirect\n0.495643 0.562487 0.402388 H\n0.891783 0.306019 0.487460 H\n0.160343 0.307341 0.929779 H\n0.580050 0.286963 0.978262 H\n0.377820 0.420868 0.781001 H\n0.815174 0.391778 0.815746 H\n0.595615 0.585239 0.633460 H\n0.037141 0.574712 0.668492 H\n0.797969 0.794982 0.492739 H\n0.241193 0.795116 0.527707 H\n-0.015361 0.046322 0.354543 H\n0.428161 0.041227 0.389054 H\n0.377331 0.800843 0.891527 H\n0.799209 0.749811 0.929371 H\n0.541034 0.915264 0.754094 H\n0.976986 0.893992 0.790031 H\n0.716580 0.091836 0.619142 H\n0.156626 0.084777 0.654706 H\n0.073417 0.556218 0.355286 H\n0.334045 0.306109 0.521991 H\n0.008817 0.935783 0.161144 Pb\n0.295231 0.566344 0.039167 C\n0.396355 0.431511 0.959194 C\n0.553125 0.642594 0.899115 C\n0.619433 0.535956 0.811368 C\n0.742886 0.775745 0.757126 C\n0.825940 0.705421 0.667239 C\n0.206767 0.159247 0.393279 C\n0.021383 0.916957 0.528489 C\n0.112659 0.185449 0.484859 C\n0.299690 0.440983 0.358235 C\n0.456372 0.459761 0.272931 C\n0.930753 -0.036227 0.619306 C\n0.072650 0.442373 0.084620 O\n0.507939 0.700215 0.244611 O\n0.536795 0.249096 0.236197 O\n0.430496 0.815528 0.056695 O\n",
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"structure_string": "N1 O1 F1\n1.0\n3.537546 0.000000 -0.000000\n-1.768773 3.063605 -0.000000\n-0.000000 -0.000000 2.249761\nN O F\n1 1 1\ndirect\n0.333333 0.666667 0.000000 N\n0.666667 0.333333 0.000000 O\n0.000000 0.000000 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:38:48.408618Z",
"updated_at": "2022-09-04T14:38:48.408647Z",
"structure_string": "Li4 Fe2 Co2 O8\n1.0\n4.949851 -0.060728 2.823029\n-1.631490 4.673644 2.823029\n0.046289 0.064347 5.722162\nLi Fe Co O\n4 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.499999 0.000001 Li\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.777819 0.756053 0.983118 O\n0.761180 0.238704 0.483490 O\n0.238704 0.761180 -0.016510 O\n0.756053 0.777818 0.483118 O\n0.243947 0.222181 0.516882 O\n0.761295 0.238819 0.016511 O\n0.238820 0.761295 0.516511 O\n0.222181 0.243946 0.016883 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.921991036148089,
"density_atomic": 0.12308216378947058,
"volume": 129.99446473306773,
"volume_molar": 4.892781029021187,
"formula_full": "Li4 Fe2 Co2 O8",
"formula_reduced": "Li2FeCoO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.3667588,
"spacegroup": 74
},
{
"id": "jvasp-103983",
"created_at": "2022-09-04T14:36:45.765588Z",
"updated_at": "2022-09-04T14:36:45.765609Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.931350 -0.018885 -0.008412\n-1.072519 4.152205 -0.493188\n0.194821 -0.041143 15.450874\nCd H C O\n1 16 10 4\ndirect\n0.073414 0.167784 0.153281 Cd\n0.257664 0.636482 0.528506 H\n0.158519 0.299796 0.957568 H\n0.621933 0.386999 0.949476 H\n0.152004 0.216138 0.783210 H\n0.614537 0.321891 0.789028 H\n0.202321 0.157385 0.611132 H\n0.661193 0.261719 0.627957 H\n0.309869 0.118726 0.441788 H\n0.765893 0.223398 0.465451 H\n0.146786 0.749837 0.869267 H\n0.610434 0.864275 0.869794 H\n0.166045 0.679123 0.697240 H\n0.627239 0.799814 0.708369 H\n0.383700 0.609801 0.362825 H\n0.831490 0.727259 0.391285 H\n0.714295 0.749015 0.548870 H\n0.449216 0.735634 0.033700 C\n0.395966 0.494595 0.952141 C\n0.381979 0.654737 0.869077 C\n0.384871 0.423634 0.786036 C\n0.400625 0.586052 0.702835 C\n0.541236 0.324710 0.455439 C\n0.485439 0.537835 0.538152 C\n0.607032 0.514224 0.376909 C\n0.707989 0.338010 0.294215 C\n0.435501 0.364805 0.619903 C\n0.234722 0.684618 0.097356 O\n0.619698 0.404772 0.219250 O\n0.907253 0.150269 0.298043 O\n0.703421 0.985768 0.035059 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0615140255971283,
"density_atomic": 0.12309791044486539,
"volume": 251.83205700217522,
"volume_molar": 4.892155145636912,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.525769798387096,
"spacegroup": 1
}
]
}