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{
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"structure_string": "Ba4 H4 I4 O4\n1.0\n8.009580 0.000000 0.000000\n0.000000 4.508944 0.000000\n0.000000 0.000000 11.115846\nBa H I O\n4 4 4 4\ndirect\n0.688894 0.250000 0.417053 Ba\n0.188894 0.250000 0.082947 Ba\n0.311106 0.749999 0.582947 Ba\n0.811106 0.749999 0.917053 Ba\n0.780477 0.250000 0.100056 H\n0.280477 0.250000 0.399944 H\n0.219523 0.749999 0.899944 H\n0.719523 0.749999 0.600057 H\n0.531783 0.749999 0.179810 I\n0.031783 0.749999 0.320190 I\n0.468217 0.250000 0.820190 I\n0.968217 0.250000 0.679810 I\n0.865274 0.250000 0.036757 O\n0.365274 0.250000 0.463243 O\n0.134726 0.749999 0.963243 O\n0.634726 0.749999 0.536757 O\n",
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{
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"updated_at": "2022-09-04T14:38:08.082379Z",
"structure_string": "Rb4 Cd4 Br12\n1.0\n4.243091 0.000000 0.000000\n0.000000 9.431519 0.000000\n0.000000 0.000000 15.661753\nRb Cd Br\n4 4 12\ndirect\n0.750000 0.572585 0.826779 Rb\n0.250000 0.427415 0.173220 Rb\n0.750000 0.072585 0.673220 Rb\n0.250000 0.927415 0.326779 Rb\n0.750000 0.834753 0.057617 Cd\n0.250000 0.165247 0.942382 Cd\n0.750000 0.334753 0.442382 Cd\n0.250000 0.665247 0.557617 Cd\n0.250000 0.028450 0.103381 Br\n0.750000 0.971550 0.896619 Br\n0.250000 0.666127 0.995351 Br\n0.750000 0.333873 0.004649 Br\n0.250000 0.166127 0.504649 Br\n0.250000 0.288372 0.788028 Br\n0.250000 0.788372 0.711972 Br\n0.750000 0.211628 0.288028 Br\n0.750000 0.471550 0.603381 Br\n0.750000 0.711628 0.211972 Br\n0.750000 0.833873 0.495351 Br\n0.250000 0.528450 0.396619 Br\n",
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{
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"structure_string": "K4 B4 F16\n1.0\n5.389279 0.000000 0.000000\n0.000000 6.934380 0.000000\n0.000000 0.000000 8.524230\nK B F\n4 4 16\ndirect\n0.250000 0.161448 0.181709 K\n0.750000 0.661448 0.318291 K\n0.250000 0.338552 0.681709 K\n0.750000 0.838552 0.818291 K\n0.250000 0.688699 0.067475 B\n0.250000 0.811301 0.567475 B\n0.750000 0.188699 0.432525 B\n0.750000 0.311301 0.932525 B\n0.964078 0.191746 0.921100 F\n0.464078 0.691746 0.578900 F\n0.964078 0.308254 0.421100 F\n0.535922 0.191746 0.921100 F\n0.035922 0.808254 0.078900 F\n0.250000 0.943838 0.693595 F\n0.750000 0.056162 0.306405 F\n0.750000 0.443838 0.806405 F\n0.250000 0.556162 0.193595 F\n0.750000 0.092374 0.577789 F\n0.750000 0.407626 0.077789 F\n0.250000 0.592374 0.922211 F\n0.035922 0.691746 0.578900 F\n0.464078 0.808254 0.078900 F\n0.535922 0.308254 0.421100 F\n0.250000 0.907626 0.422211 F\n",
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"structure_string": "Ca4 Ga8 O16\n1.0\n3.021634 -0.000000 0.000000\n0.000000 9.193529 0.000000\n0.000000 0.000000 10.658604\nCa Ga O\n4 8 16\ndirect\n0.749999 0.757419 0.654541 Ca\n0.250000 0.242581 0.345459 Ca\n0.749999 0.257419 0.845459 Ca\n0.250000 0.742581 0.154541 Ca\n0.250000 0.082382 0.604362 Ga\n0.749999 0.917618 0.395638 Ga\n0.749999 0.417618 0.104362 Ga\n0.250000 0.582382 0.895638 Ga\n0.250000 0.564869 0.388360 Ga\n0.749999 0.935131 0.888359 Ga\n0.250000 0.064869 0.111640 Ga\n0.749999 0.435131 0.611640 Ga\n0.250000 0.381870 0.977191 O\n0.250000 0.795633 0.837657 O\n0.749999 0.204367 0.162343 O\n0.749999 0.118130 0.477191 O\n0.250000 0.881870 0.522808 O\n0.749999 0.618130 0.022808 O\n0.749999 0.527037 0.783417 O\n0.749999 0.917290 0.072173 O\n0.749999 0.027037 0.716582 O\n0.250000 0.972963 0.283417 O\n0.749999 0.417290 0.427827 O\n0.250000 0.582710 0.572172 O\n0.749999 0.704367 0.337657 O\n0.250000 0.082710 0.927827 O\n0.250000 0.472963 0.216583 O\n0.250000 0.295633 0.662343 O\n",
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{
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"structure_string": "Lu12 O8 F20\n1.0\n5.223608 -0.000000 0.000000\n0.000000 5.504654 0.000000\n0.000000 0.000000 16.805387\nLu O F\n12 8 20\ndirect\n0.538656 0.173535 0.902840 Lu\n0.038656 0.326464 0.097160 Lu\n0.961345 0.673535 0.597160 Lu\n0.461344 0.826464 0.402840 Lu\n0.461344 0.826464 0.097160 Lu\n0.961345 0.673535 0.902840 Lu\n0.038656 0.326464 0.402840 Lu\n0.538656 0.173535 0.597160 Lu\n0.956700 0.239298 0.750000 Lu\n0.456700 0.260702 0.250000 Lu\n0.543301 0.739298 0.750000 Lu\n0.043300 0.760701 0.250000 Lu\n0.299264 0.537002 0.168476 O\n0.799264 0.962997 0.831524 O\n0.799264 0.962997 0.668476 O\n0.200737 0.037003 0.331524 O\n0.700737 0.462997 0.831524 O\n0.200737 0.037003 0.168476 O\n0.700737 0.462997 0.668476 O\n0.299264 0.537002 0.331524 O\n0.217213 0.615889 0.486278 F\n0.717213 0.884110 0.513722 F\n0.717213 0.884110 0.986278 F\n0.217213 0.615889 0.013722 F\n0.782788 0.384110 0.513722 F\n0.282787 0.115889 0.486278 F\n0.641669 0.888703 0.250000 F\n0.358331 0.111296 0.750000 F\n0.858331 0.388703 0.250000 F\n0.673653 0.163917 0.374618 F\n0.326348 0.836082 0.874618 F\n0.141669 0.611296 0.750000 F\n0.826348 0.663917 0.125382 F\n0.173652 0.336082 0.874618 F\n0.673653 0.163917 0.125382 F\n0.326348 0.836082 0.625383 F\n0.826348 0.663917 0.374618 F\n0.782788 0.384110 0.986278 F\n0.173652 0.336082 0.625383 F\n0.282787 0.115889 0.013722 F\n",
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{
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"Nd",
"Ga",
"O"
],
"chemical_system": "Ga-Nd-O",
"density": 7.325212234789376,
"density_atomic": 0.08419781707892648,
"volume": 237.53584943006456,
"volume_molar": 7.152371604070073,
"formula_full": "Nd4 Ga4 O12",
"formula_reduced": "NdGaO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.2220008649999996,
"spacegroup": 62
}
]
}