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{
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{
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{
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"structure_string": "Ba2 H4 O6\n1.0\n3.925323 0.000153 -0.000479\n-0.000025 5.848912 0.007284\n0.000808 -0.002321 6.332892\nBa H O\n2 4 6\ndirect\n0.000018 0.694143 0.183686 Ba\n0.000045 0.305758 0.683992 Ba\n0.789715 0.190759 0.214706 H\n0.210270 0.190761 0.214709 H\n0.210247 0.809164 0.714046 H\n0.789672 0.809170 0.714026 H\n-0.000003 0.185879 0.117199 O\n-0.000028 0.814005 0.616558 O\n0.500013 0.202684 0.386294 O\n0.499978 -0.202503 0.885733 O\n0.500039 0.458367 0.427473 O\n0.500028 0.541809 0.927371 O\n",
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"structure_string": "Ba2 H4 O6\n1.0\n0.000000 5.361427 -0.213652\n4.087217 0.000000 0.000000\n0.000000 -1.764657 -6.587841\nBa H O\n2 4 6\ndirect\n0.859012 0.250000 0.722466 Ba\n0.140988 0.750001 0.277534 Ba\n0.623605 0.750001 0.047579 H\n0.376396 0.250000 -0.047580 H\n0.401775 0.750001 0.780025 H\n0.598225 0.250000 0.219974 H\n0.669557 0.750001 0.436365 O\n0.330443 0.250000 0.563634 O\n0.709190 0.750001 0.934956 O\n0.290810 0.250000 0.065043 O\n0.217270 0.750001 0.705801 O\n0.782730 0.250000 0.294199 O\n",
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"created_at": "2022-09-04T14:38:31.694455Z",
"updated_at": "2022-09-04T14:38:31.694482Z",
"structure_string": "Ba2 H8 O12\n1.0\n6.029566 -0.278567 0.124553\n-0.722046 5.989117 -0.026641\n-0.195366 -0.619690 6.553959\nBa H O\n2 8 12\ndirect\n0.145465 0.809812 0.259600 Ba\n0.876915 0.206802 0.816626 Ba\n0.905733 0.660367 0.709077 H\n0.638567 0.056873 0.227247 H\n0.637712 0.728185 0.991160 H\n0.540666 0.126272 0.519181 H\n0.374660 0.304991 0.089816 H\n0.669474 0.657596 0.434910 H\n0.074648 0.356381 0.387695 H\n0.345271 0.964552 0.786505 H\n0.545783 0.109079 0.105893 O\n0.871367 0.541731 0.545586 O\n0.568135 0.770055 0.418484 O\n0.243972 0.387879 0.084215 O\n0.440454 0.210169 0.611215 O\n0.939162 0.759982 0.875939 O\n0.731535 0.983323 0.407786 O\n0.068822 0.236199 0.188972 O\n0.264373 0.026287 0.667795 O\n0.094516 0.465928 0.526853 O\n0.764248 0.631453 -0.002053 O\n0.478718 0.900499 0.962709 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.3478467455313967,
"density_atomic": 0.09343519132515081,
"volume": 235.4573227494217,
"volume_molar": 6.445259729862581,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 2.6071215427272723,
"spacegroup": 1
}
]
}