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"structure_string": "Ba8 Ge16\n1.0\n6.850665 -0.000000 0.000000\n0.000000 9.151330 0.000000\n0.000000 0.000000 11.686962\nBa Ge\n8 16\ndirect\n0.750000 0.985165 0.308454 Ba\n0.750000 0.485165 0.191546 Ba\n0.250000 0.514835 0.808454 Ba\n0.750000 0.155869 0.906986 Ba\n0.250000 0.844131 0.093014 Ba\n0.750000 0.655869 0.593014 Ba\n0.250000 0.344131 0.406986 Ba\n0.250000 0.014835 0.691546 Ba\n0.250000 0.694612 0.541330 Ge\n0.750000 0.305388 0.458670 Ge\n0.250000 0.194612 0.958670 Ge\n0.750000 0.805388 0.041330 Ge\n0.938040 0.307824 0.649511 Ge\n0.250000 0.426319 0.092642 Ge\n0.750000 0.573681 0.907358 Ge\n0.938040 0.807824 0.850489 Ge\n0.438040 0.192176 0.149511 Ge\n0.561961 0.307824 0.649511 Ge\n0.061961 0.692176 0.350489 Ge\n0.061961 0.192176 0.149511 Ge\n0.561961 0.807824 0.850489 Ge\n0.438040 0.692176 0.350489 Ge\n0.750000 0.073681 0.592642 Ge\n0.250000 0.926319 0.407358 Ge\n",
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{
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{
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"structure_string": "Ba4 Ho8 O16\n1.0\n3.455065 0.000000 0.000000\n-0.000000 10.427648 0.000000\n0.000000 0.000000 12.116276\nBa Ho O\n4 8 16\ndirect\n0.250000 0.252852 0.850411 Ba\n0.749999 0.747149 0.149589 Ba\n0.250000 0.752852 0.649589 Ba\n0.749999 0.247148 0.350411 Ba\n0.250000 0.925823 0.889401 Ho\n0.250000 0.425823 0.610600 Ho\n0.749999 0.574177 0.389401 Ho\n0.749999 0.577504 0.891063 Ho\n0.250000 0.422496 0.108937 Ho\n0.749999 0.077504 0.608937 Ho\n0.250000 0.922496 0.391063 Ho\n0.749999 0.074177 0.110599 Ho\n0.250000 0.710053 0.341928 O\n0.749999 0.289947 0.658072 O\n0.250000 0.930360 0.074424 O\n0.749999 0.884748 0.517476 O\n0.250000 0.115252 0.482525 O\n0.749999 0.384748 0.982525 O\n0.250000 0.615252 0.017475 O\n0.749999 0.481814 0.217550 O\n0.250000 0.518187 0.782450 O\n0.749999 0.981814 0.282450 O\n0.250000 0.018186 0.717551 O\n0.749999 0.569641 0.574424 O\n0.250000 0.430360 0.425576 O\n0.749999 0.069640 0.925576 O\n0.749999 0.789948 0.841929 O\n0.250000 0.210053 0.158072 O\n",
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{
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"created_at": "2022-09-04T14:35:43.179571Z",
"updated_at": "2022-09-04T14:35:43.179601Z",
"structure_string": "Nd12 S8 Br20\n1.0\n6.865306 0.000000 0.000000\n0.000000 7.239248 0.000000\n0.000000 0.000000 22.575989\nNd S Br\n12 8 20\ndirect\n0.055559 0.953437 0.250000 Nd\n0.444442 0.453437 0.250000 Nd\n0.944442 0.046563 0.750000 Nd\n0.054256 0.379902 0.103063 Nd\n0.554256 0.120098 0.896937 Nd\n0.445744 0.879902 0.396937 Nd\n0.945745 0.620099 0.603063 Nd\n0.945745 0.620099 0.896937 Nd\n0.445744 0.879902 0.103063 Nd\n0.554256 0.120098 0.603063 Nd\n0.054256 0.379902 0.396937 Nd\n0.555559 0.546563 0.750000 Nd\n0.694252 0.833637 0.825769 S\n0.194251 0.666364 0.325769 S\n0.694252 0.833637 0.674231 S\n0.305749 0.166364 0.174231 S\n0.805749 0.333636 0.825769 S\n0.805749 0.333636 0.674231 S\n0.305749 0.166364 0.325769 S\n0.194251 0.666364 0.174231 S\n0.352373 0.482040 0.880810 Br\n0.632830 0.831937 0.250000 Br\n0.132830 0.668063 0.750000 Br\n0.867171 0.331937 0.250000 Br\n0.163723 0.682649 0.480058 Br\n0.352373 0.482040 0.619190 Br\n0.663723 0.817352 0.519942 Br\n0.836278 0.317352 0.980058 Br\n0.836278 0.317352 0.519942 Br\n0.336278 0.182649 0.480058 Br\n0.663723 0.817352 0.980058 Br\n0.163723 0.682649 0.019942 Br\n0.367170 0.168063 0.750000 Br\n0.147628 0.982041 0.619190 Br\n0.647628 0.517960 0.380810 Br\n0.647628 0.517960 0.119190 Br\n0.147628 0.982041 0.880810 Br\n0.852373 0.017960 0.380810 Br\n0.336278 0.182649 0.019942 Br\n0.852373 0.017960 0.119190 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"S",
"Br"
],
"chemical_system": "Br-Nd-S",
"density": 5.306390048630534,
"density_atomic": 0.03565002611778938,
"volume": 1122.0188133337715,
"volume_molar": 16.89238807316034,
"formula_full": "Nd12 S8 Br20",
"formula_reduced": "Nd3S2Br5",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.7823785024999997,
"spacegroup": 62
}
]
}