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"structure_string": "Zn2 B4 H16\n1.0\n4.265517 0.000000 0.000000\n0.000000 5.184536 0.000000\n0.000000 0.000000 8.172818\nZn B H\n2 4 16\ndirect\n0.000000 0.287479 0.009592 Zn\n0.000000 0.712522 0.509592 Zn\n0.500000 0.930359 0.472718 B\n0.000000 0.542123 0.246103 B\n0.000000 0.457878 0.746103 B\n0.500000 0.069641 0.972718 B\n0.720946 0.971820 0.570515 H\n0.000000 0.584931 0.875742 H\n0.500000 0.709404 0.420415 H\n0.500000 0.914615 0.863252 H\n0.247082 0.513238 0.677937 H\n0.500000 0.085385 0.363252 H\n0.000000 0.777058 0.256324 H\n0.000000 0.415070 0.375742 H\n0.247082 0.486763 0.177937 H\n0.279055 0.971820 0.570515 H\n0.000000 0.222942 0.756324 H\n0.752919 0.486763 0.177937 H\n0.720946 0.028181 0.070515 H\n0.500000 0.290597 0.920416 H\n0.279055 0.028181 0.070515 H\n0.752919 0.513238 0.677937 H\n",
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"structure_string": "Li2 Ge2 P2 C2 O14\n1.0\n0.000000 5.030571 -0.055922\n6.214715 0.000000 0.000000\n0.000000 -0.583514 -8.499137\nLi Ge P C O\n2 2 2 2 14\ndirect\n0.776090 0.466363 0.179960 Li\n0.223911 0.966363 0.820040 Li\n0.213885 0.252500 0.337633 Ge\n0.786116 0.752500 0.662367 Ge\n0.271439 0.757555 0.428555 P\n0.728562 0.257555 0.571445 P\n0.286101 0.249928 0.062911 C\n0.713900 0.749927 0.937089 C\n0.524024 0.767223 0.819815 O\n0.796710 0.452496 0.675538 O\n0.811544 0.061120 0.671620 O\n0.127776 0.764766 0.584451 O\n0.423367 0.250687 0.525788 O\n0.576633 0.750686 0.474213 O\n0.475976 0.267223 0.180185 O\n0.188456 0.561120 0.328381 O\n0.203290 0.952496 0.324462 O\n0.952014 0.757770 0.876111 O\n0.047987 0.257770 0.123889 O\n0.670925 0.721739 0.076154 O\n0.872224 0.264766 0.415550 O\n0.329076 0.221740 0.923847 O\n",
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"structure_string": "V4 Si4 O14\n1.0\n0.000004 4.593387 4.593387\n4.593386 0.000006 4.593386\n4.593387 4.593388 0.000005\nV Si O\n4 4 14\ndirect\n0.000001 -0.000001 -0.000000 V\n0.500000 0.000002 0.999999 V\n-0.000001 0.500000 1.000000 V\n0.000001 0.000001 0.500001 V\n0.500001 0.500000 0.000000 Si\n0.500001 -0.000001 0.500000 Si\n-0.000000 0.500000 0.500001 Si\n0.500001 0.500000 0.500000 Si\n0.827875 0.422125 0.827875 O\n0.422125 0.422124 0.827876 O\n0.422126 0.827875 0.422126 O\n0.827875 0.827874 0.422126 O\n0.172125 0.577875 0.577876 O\n0.827876 0.422124 0.422126 O\n0.577875 0.172125 0.577875 O\n0.577876 0.577875 0.172125 O\n0.172126 0.577875 0.172126 O\n0.422125 0.827874 0.827876 O\n0.577875 0.172125 0.172126 O\n0.125000 0.124999 0.125000 O\n0.172125 0.172125 0.577876 O\n0.875001 0.875000 0.875001 O\n",
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"structure_string": "Ba2 H8 O12\n1.0\n5.425253 -0.214452 0.121401\n1.922151 5.424891 0.129660\n0.445585 0.679576 7.830157\nBa H O\n2 8 12\ndirect\n0.837667 0.178822 0.228658 Ba\n0.181237 0.799132 0.766286 Ba\n0.362789 0.268102 0.947126 H\n0.221040 0.584997 0.360218 H\n0.742591 0.719793 0.281978 H\n0.805865 0.566153 0.539902 H\n0.868103 0.360541 0.850092 H\n0.579422 0.450189 0.520918 H\n0.252422 0.331073 0.475995 H\n0.617518 0.689102 0.029834 H\n0.482500 0.586823 0.050385 O\n0.278590 0.497736 0.472293 O\n0.058808 0.319247 0.805415 O\n0.618710 -0.040711 0.672549 O\n0.907710 0.667842 0.212150 O\n0.254931 0.046680 0.440787 O\n0.204460 0.196263 0.961114 O\n0.785999 -0.123024 0.544818 O\n0.828098 0.802493 0.040604 O\n0.770807 0.410754 0.526187 O\n0.426881 0.971287 0.308962 O\n0.572378 0.401798 0.922689 O\n",
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"structure_string": "Ce2 W4 O16\n1.0\n6.034732 4.077870 0.008339\n-6.034732 4.077870 -0.008339\n-4.201415 0.000000 6.619371\nCe W O\n2 4 16\ndirect\n0.032055 0.032056 0.750000 Ce\n0.967945 0.967945 0.250000 Ce\n0.505056 0.936883 0.733132 W\n0.063118 0.494944 0.233132 W\n0.936882 0.505057 0.766868 W\n0.494944 0.063118 0.266868 W\n0.948460 0.636171 0.288091 O\n0.325088 0.013960 0.441766 O\n0.670864 0.403425 0.676149 O\n0.976677 0.781168 0.586090 O\n0.363829 0.051540 0.788091 O\n0.986040 0.674912 0.941766 O\n0.013960 0.325089 0.058234 O\n0.329136 0.596576 0.323851 O\n0.023323 0.218832 0.413910 O\n0.218832 0.023323 0.086090 O\n0.674911 0.986041 0.558233 O\n0.051540 0.363829 0.711908 O\n0.781167 0.976677 0.913909 O\n0.403424 0.670865 0.823851 O\n0.636171 0.948460 0.211908 O\n0.596575 0.329136 0.176149 O\n",
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"created_at": "2022-09-04T14:38:14.121156Z",
"updated_at": "2022-09-04T14:38:14.121174Z",
"structure_string": "Li8 H6 Cl2 O6\n1.0\n0.000000 5.352658 -0.068893\n7.300702 0.000000 0.000000\n0.000000 -0.390596 -6.130747\nLi H Cl O\n8 6 2 6\ndirect\n0.069679 0.750000 0.916117 Li\n0.930321 0.250000 0.083883 Li\n0.395820 0.750000 0.666388 Li\n0.604180 0.250000 0.333612 Li\n0.649200 0.516212 0.855478 Li\n0.350799 0.016212 0.144522 Li\n0.350799 0.483788 0.144522 Li\n0.649200 0.983788 0.855478 Li\n0.813685 0.957094 0.240026 H\n0.186315 0.457094 0.759974 H\n0.186315 0.042906 0.759974 H\n0.813685 0.542906 0.240026 H\n0.159185 0.250000 0.393009 H\n0.840815 0.750000 0.606991 H\n0.168741 0.750000 0.321517 Cl\n0.831258 0.250000 0.678483 Cl\n0.753202 0.750000 0.742929 O\n0.246797 0.250000 0.257071 O\n0.286995 0.547385 0.842207 O\n0.713004 0.047385 0.157793 O\n0.713004 0.452615 0.157793 O\n0.286995 0.952615 0.842207 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Li-O",
"density": 1.5823045235212958,
"density_atomic": 0.09175277086616498,
"volume": 239.77477510832082,
"volume_molar": 6.563442938180239,
"formula_full": "Li8 H6 Cl2 O6",
"formula_reduced": "Li4H3ClO3",
"formula_anonymous": "AB3C3D4",
"energy_above_hull": 1.8051913243181816,
"spacegroup": 11
}
]
}