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{
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{
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"structure_string": "Tb6 Fe23\n1.0\n7.269123 -0.000000 4.196830\n2.423041 6.853395 4.196830\n-0.000000 -0.000000 8.393660\nTb Fe\n6 23\ndirect\n0.792011 0.792011 0.207989 Tb\n0.207989 0.792011 0.207989 Tb\n0.792011 0.207989 0.207989 Tb\n0.207989 0.207989 0.792011 Tb\n0.792011 0.207989 0.792011 Tb\n0.207989 0.792011 0.792011 Tb\n0.175533 0.473403 0.175533 Fe\n0.175533 0.175533 0.473403 Fe\n0.824467 0.824467 0.824468 Fe\n0.526597 0.824467 0.824468 Fe\n0.824467 0.526597 0.824468 Fe\n0.824467 0.824467 0.526597 Fe\n0.378101 0.378100 0.378101 Fe\n0.865699 0.378100 0.378101 Fe\n0.378101 0.865699 0.378101 Fe\n0.378101 0.378100 0.865699 Fe\n0.621899 0.134301 0.621900 Fe\n0.134301 0.621899 0.621900 Fe\n0.473403 0.175533 0.175533 Fe\n0.621899 0.621899 0.134301 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.621899 0.621899 0.621900 Fe\n0.175533 0.175533 0.175533 Fe\n",
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{
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"structure_string": "Rb5 Bi4\n1.0\n6.683177 -0.037002 2.447275\n4.184496 5.211163 2.447275\n0.008929 0.004251 11.967078\nRb Bi\n5 4\ndirect\n0.406189 0.406188 0.888523 Rb\n0.601921 0.601920 0.106560 Rb\n0.751542 0.751541 0.664488 Rb\n0.256851 0.256850 0.330681 Rb\n0.504703 0.504702 0.497223 Rb\n0.051363 0.051362 0.671021 Bi\n0.956757 0.956756 0.324194 Bi\n0.113920 0.113920 0.889044 Bi\n0.894160 0.894159 0.106164 Bi\n",
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"created_at": "2022-09-04T14:37:19.458392Z",
"updated_at": "2022-09-04T14:37:19.458416Z",
"structure_string": "P8 S10\n1.0\n0.000000 6.411484 -0.101939\n10.912596 0.000000 0.000000\n0.000000 -2.992369 -5.937719\nP S\n8 10\ndirect\n0.278678 0.750000 0.328667 P\n0.721321 0.250000 0.671334 P\n0.871846 0.750000 0.766912 P\n0.128153 0.250000 0.233088 P\n0.416377 0.857479 0.852368 P\n0.583623 0.357479 0.147632 P\n0.583623 0.142521 0.147632 P\n0.416377 0.642522 0.852368 P\n0.783575 0.397314 0.492309 S\n0.216425 0.897315 0.507691 S\n0.766144 0.602864 0.915032 S\n0.233856 0.102864 0.084969 S\n0.642535 0.750000 0.413609 S\n0.766144 0.897136 0.915032 S\n0.357465 0.250000 0.586392 S\n0.783575 0.102686 0.492309 S\n0.233856 0.397136 0.084969 S\n0.216425 0.602686 0.507691 S\n",
"nsites": 18,
"nelements": 2,
"elements": [
"P",
"S"
],
"chemical_system": "P-S",
"density": 2.2540395351975815,
"density_atomic": 0.042983347282490675,
"volume": 418.7668280392934,
"volume_molar": 14.010404355951886,
"formula_full": "P8 S10",
"formula_reduced": "P4S5",
"formula_anonymous": "A4B5",
"energy_above_hull": 2.7905946666666663,
"spacegroup": 11
}
]
}