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{
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{
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{
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"structure_string": "Al1 Sb1 O1\n1.0\n6.477130 0.000000 0.000000\n0.000000 6.477130 0.000000\n0.000000 0.000000 4.762595\nAl Sb O\n1 1 1\ndirect\n-0.039519 -0.009639 0.000000 Al\n0.000457 0.331254 0.000000 Sb\n0.247893 0.000757 0.000000 O\n",
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{
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{
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"structure_string": "Li2 C2\n1.0\n3.216099 0.000000 1.615259\n1.430055 3.567921 1.162029\n-0.003115 -0.023998 4.015575\nLi C\n2 2\ndirect\n0.762298 0.737704 0.737705 Li\n0.237706 0.262295 0.262295 Li\n0.000002 0.869584 0.130415 C\n0.000002 0.130415 0.869585 C\n",
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"structure_string": "Na1 Al1 H4\n1.0\n3.372831 0.000000 0.000000\n0.000000 3.372831 0.000000\n0.000000 0.000000 5.785178\nNa Al H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.201910 H\n0.500000 0.500000 0.798091 H\n",
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"created_at": "2022-09-04T14:37:00.752890Z",
"updated_at": "2022-09-04T14:37:00.752911Z",
"structure_string": "H28 C18 O6\n1.0\n5.922727 0.126021 -0.333927\n-2.802695 5.151430 -0.166336\n0.219659 0.173473 13.462286\nH C O\n28 18 6\ndirect\n0.080943 0.180966 0.970960 H\n0.593612 0.176688 0.404867 H\n0.406389 0.823311 0.595133 H\n0.515777 0.222271 0.555196 H\n-0.016594 0.536390 0.416759 H\n0.016594 0.463610 0.583241 H\n0.834453 0.708672 0.471837 H\n0.165548 0.291328 0.528162 H\n0.507010 0.754590 0.233237 H\n0.492991 0.245409 0.766763 H\n0.361688 0.498408 0.313464 H\n0.638313 0.501592 0.686535 H\n0.448976 0.211985 0.053078 H\n0.551025 0.788014 0.946922 H\n0.484224 0.777728 0.444804 H\n0.278076 0.836877 0.939988 H\n0.702313 0.381046 0.973180 H\n0.297688 0.618953 0.026819 H\n0.179322 0.880365 0.309322 H\n0.820679 0.119634 0.690678 H\n0.013774 0.056005 0.338697 H\n0.986227 0.943994 0.661302 H\n0.889535 0.372145 0.249324 H\n0.110466 0.627854 0.750676 H\n0.558029 0.263183 0.237655 H\n0.441972 0.736816 0.762345 H\n0.919058 0.819033 0.029040 H\n0.721925 0.163122 0.060012 H\n0.004506 0.897116 0.290643 C\n0.343778 0.691644 0.952150 C\n0.656223 0.308355 0.047850 C\n0.810042 0.561221 0.414491 C\n0.530017 0.682696 0.305700 C\n0.189959 0.438778 0.585509 C\n0.995495 0.102884 0.709357 C\n0.469984 0.317303 0.694300 C\n0.014604 0.970368 0.182972 C\n0.771118 0.515911 0.127594 C\n0.899352 0.766070 0.106397 C\n0.100649 0.233929 0.893603 C\n0.228883 0.484088 0.872406 C\n0.742082 0.434090 0.232904 C\n0.257919 0.565909 0.767096 C\n0.770601 0.644158 0.310620 C\n0.229400 0.355842 0.689379 C\n0.985397 0.029631 0.817027 C\n0.458393 0.133282 0.618595 O\n0.404768 0.671601 0.559698 O\n0.595233 0.328398 0.440302 O\n0.874541 0.799849 0.838576 O\n0.125460 0.200151 0.161423 O\n0.541609 0.866717 0.381405 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.358151690459569,
"density_atomic": 0.1249391454205194,
"volume": 416.20262268465757,
"volume_molar": 4.82005918940034,
"formula_full": "H28 C18 O6",
"formula_reduced": "H14(C3O)3",
"formula_anonymous": "A3B9C14",
"energy_above_hull": 4.789890403846154,
"spacegroup": 2
}
]
}