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"structure_string": "Al8 H24 O24\n1.0\n8.703333 0.000000 0.000000\n0.000000 5.052889 -0.015184\n0.000000 0.028755 9.264123\nAl H O\n8 24 24\ndirect\n0.334536 0.968528 0.486850 Al\n0.665464 0.031472 0.513150 Al\n0.834536 0.531472 0.513150 Al\n0.165464 0.468528 0.486850 Al\n0.834538 0.968445 0.013153 Al\n0.165462 0.031554 0.986847 Al\n0.334538 0.531554 0.986847 Al\n0.665462 0.468445 0.013153 Al\n0.460841 0.173566 0.110782 H\n0.539158 0.826434 0.889218 H\n0.691202 0.170610 0.804513 H\n0.308798 0.829389 0.195487 H\n0.387972 0.158543 0.811726 H\n0.887971 0.341456 0.188274 H\n0.112028 0.658543 0.811727 H\n0.039159 0.673566 0.110782 H\n0.612028 0.841456 0.188274 H\n0.191202 0.329389 0.195487 H\n0.960841 0.326434 0.889218 H\n0.808798 0.670610 0.804513 H\n0.387977 0.341551 0.311701 H\n0.612023 0.658448 0.688299 H\n0.960903 0.173563 0.389243 H\n0.539096 0.673563 0.389243 H\n0.460903 0.326437 0.610757 H\n0.191226 0.170672 0.695487 H\n0.039097 0.826437 0.610757 H\n0.691225 0.329328 0.304513 H\n0.308774 0.670672 0.695487 H\n0.887977 0.158448 0.688299 H\n0.112023 0.841551 0.311702 H\n0.808774 0.829328 0.304513 H\n0.196385 0.729758 0.870129 O\n0.983306 0.135084 0.887050 O\n0.803614 0.270242 0.129871 O\n0.829505 0.643050 0.907957 O\n0.170494 0.356949 0.092043 O\n0.329506 0.856949 0.092044 O\n0.670494 0.143050 0.907956 O\n0.516693 0.635084 0.887050 O\n0.483307 0.364915 0.112950 O\n0.016693 0.864916 0.112950 O\n0.696368 0.729644 0.629863 O\n0.829496 0.856879 0.407951 O\n0.196368 0.770355 0.370137 O\n0.803631 0.229644 0.629863 O\n0.329496 0.643120 0.592049 O\n0.670504 0.356879 0.407951 O\n0.170504 0.143120 0.592049 O\n0.483330 0.135070 0.612953 O\n0.516670 0.864930 0.387047 O\n0.983330 0.364929 0.387047 O\n0.016670 0.635070 0.612953 O\n0.303614 0.229758 0.870129 O\n0.303632 0.270355 0.370137 O\n0.696385 0.770242 0.129871 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.543429937301163,
"density_atomic": 0.13745302602954756,
"volume": 407.41191094593995,
"volume_molar": 4.381235491101848,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4479819000000003,
"spacegroup": 61
},
{
"id": "jvasp-97503",
"created_at": "2022-09-04T14:35:55.964619Z",
"updated_at": "2022-09-04T14:35:55.964645Z",
"structure_string": "H36 Br4 O16\n1.0\n5.981810 -0.000524 -2.779653\n0.000136 12.139243 0.000093\n-0.202031 -0.000215 7.699591\nH Br O\n36 4 16\ndirect\n0.416403 0.341622 -0.003036 H\n0.557429 0.449383 0.549966 H\n0.301486 0.328990 0.565681 H\n0.442602 0.949235 0.450067 H\n0.698488 0.829114 0.434254 H\n0.454239 0.570467 0.893875 H\n0.402900 0.534797 0.665966 H\n0.341599 0.666285 0.710730 H\n0.658248 0.166310 0.289632 H\n0.596774 0.034743 0.333881 H\n0.036454 0.458446 0.046138 H\n0.290477 0.455232 0.385005 H\n0.912170 0.459499 0.180399 H\n0.087595 -0.040633 0.819587 H\n-0.036802 -0.041652 0.953816 H\n0.709563 0.955229 0.615041 H\n-0.061385 0.764438 0.478001 H\n0.710971 0.762222 0.244262 H\n0.545762 0.070571 0.106252 H\n0.289105 0.262141 0.755747 H\n0.253021 0.243391 -0.008890 H\n0.583415 0.841701 0.002960 H\n0.747079 0.743453 0.008896 H\n0.039412 0.289817 0.121461 H\n0.067740 0.156253 0.144411 H\n-0.039563 0.789800 0.878393 H\n-0.067692 0.656260 0.855491 H\n0.586568 0.154076 0.694732 H\n0.821653 0.209743 0.833798 H\n0.413557 0.654064 0.305246 H\n0.178404 0.709757 0.166173 H\n0.726009 0.335021 0.359726 H\n0.747835 0.248400 0.529972 H\n0.273915 0.835086 0.640152 H\n0.252259 0.748355 0.470173 H\n0.061586 0.264391 0.521913 H\n0.573191 0.494562 0.176727 Br\n0.426439 0.994597 0.823110 Br\n0.060850 0.989382 0.271622 Br\n0.939054 0.489405 0.728088 Br\n0.051737 0.433058 0.174942 O\n0.555075 0.097731 0.232890 O\n0.444755 0.597708 0.767191 O\n0.604059 0.945004 0.473474 O\n0.395946 0.445101 0.526577 O\n0.767273 0.761033 0.405271 O\n0.232784 0.260990 0.594857 O\n0.214032 0.761736 0.584072 O\n0.302135 0.708571 0.301275 O\n0.697874 0.208663 0.698734 O\n-0.050085 0.720240 0.942284 O\n0.050046 0.220260 0.057612 O\n0.629477 0.765612 0.052651 O\n0.370295 0.265585 0.947056 O\n0.785907 0.261690 0.415945 O\n-0.052104 -0.067003 0.824956 O\n",
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"elements": [
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],
"chemical_system": "Br-H-O",
"density": 1.8397552016598246,
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"volume": 552.2859607368879,
"volume_molar": 5.939185348802451,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.8226898646428573,
"spacegroup": 4
}
]
}