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"structure_string": "Zn8 Si4 O16\n1.0\n0.000000 5.553072 0.056220\n7.785015 0.000000 0.000000\n0.000000 -4.786520 -7.838373\nZn Si O\n8 4 16\ndirect\n0.238021 0.876983 0.098203 Zn\n0.238021 0.623018 0.598203 Zn\n0.761978 0.123017 0.901797 Zn\n0.761979 0.376983 0.401797 Zn\n0.867669 0.500968 0.810172 Zn\n0.867669 -0.000968 0.310172 Zn\n0.132330 0.499033 0.189828 Zn\n0.132330 0.000968 0.689828 Zn\n0.621890 0.746669 0.462215 Si\n0.621890 0.753332 0.962215 Si\n0.378109 0.253331 0.537784 Si\n0.378110 0.246669 0.037785 Si\n0.387436 0.344077 0.377868 O\n0.387435 0.155923 0.877868 O\n0.828331 0.629615 0.422481 O\n0.828330 0.870386 0.922481 O\n0.171669 0.370386 0.577519 O\n0.171669 0.129615 0.077519 O\n0.291854 0.736904 0.293370 O\n0.245537 0.057005 0.506950 O\n0.708145 0.263096 0.706630 O\n0.708145 0.236904 0.206630 O\n0.754462 0.942996 0.493050 O\n0.754462 0.557005 0.993049 O\n0.612564 0.844077 0.122131 O\n0.245537 0.442995 0.006950 O\n0.291854 0.763097 0.793369 O\n0.612564 0.655924 0.622131 O\n",
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"structure_string": "Ni5 Se4 Br2 O12\n1.0\n6.244640 0.013676 1.748055\n0.326397 7.019223 2.869615\n0.081391 -0.059226 7.680023\nNi Se Br O\n5 4 2 12\ndirect\n0.368908 0.309802 0.582269 Ni\n0.822906 0.873900 0.648106 Ni\n0.500000 0.000000 0.000000 Ni\n0.631092 0.690198 0.417731 Ni\n0.177094 0.126100 0.351894 Ni\n0.840752 0.307886 0.691248 Se\n0.159248 0.692113 0.308752 Se\n0.290331 0.833703 0.773866 Se\n0.709670 0.166297 0.226134 Se\n0.705313 0.659012 0.020011 Br\n0.294688 0.340988 0.979989 Br\n0.338412 0.595518 0.456785 O\n0.230645 0.927911 0.211719 O\n0.662560 0.953611 0.207738 O\n0.769355 0.072088 0.788281 O\n0.918890 0.696862 0.481368 O\n0.081111 0.303138 0.518632 O\n0.457310 0.202925 0.367999 O\n0.337440 0.046389 0.792262 O\n0.861481 0.094450 0.394850 O\n0.542690 0.797075 0.632000 O\n0.661588 0.404481 0.543215 O\n0.138519 0.905550 0.605150 O\n",
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"structure_string": "Nd4 Mg4 Si8\n1.0\n4.245824 -0.000000 -0.486190\n-0.055674 4.245459 -0.486190\n-0.012073 -0.012233 18.676716\nNd Mg Si\n4 4 8\ndirect\n0.702548 0.952548 0.905093 Nd\n0.547454 0.797454 0.594907 Nd\n0.452547 0.202547 0.405093 Nd\n0.297453 0.047453 0.094907 Nd\n0.624978 0.374978 0.749955 Mg\n0.874977 0.124978 0.249955 Mg\n0.375023 0.625023 0.250045 Mg\n0.125024 0.875023 0.750045 Mg\n0.077450 0.327450 0.654899 Si\n0.764288 0.514288 0.028576 Si\n0.172551 0.422551 0.845101 Si\n0.922551 0.672551 0.345101 Si\n0.985712 0.735713 0.471424 Si\n0.827449 0.577450 0.154899 Si\n0.014289 0.264289 0.528576 Si\n0.235713 0.485713 0.971424 Si\n",
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"volume": 336.60611265074596,
"volume_molar": 12.669308694120055,
"formula_full": "Nd4 Mg4 Si8",
"formula_reduced": "NdMgSi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6309944374999996,
"spacegroup": 141
}
]
}