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{
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{
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{
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"structure_string": "Pr4 H32 S6 O40\n1.0\n0.000000 -6.888029 0.000000\n-6.987049 3.444014 0.000000\n4.035506 0.000000 -18.195822\nPr H S O\n4 32 6 40\ndirect\n0.857656 0.660092 0.606891 Pr\n0.197564 0.339908 0.893109 Pr\n0.142344 0.339908 0.393109 Pr\n0.802436 0.660092 0.106891 Pr\n0.691257 0.985846 0.660082 H\n0.705410 0.014154 0.839918 H\n0.308743 0.014154 0.339918 H\n0.294590 0.985847 0.160082 H\n0.941485 0.103349 0.648125 H\n0.838137 0.896651 0.851875 H\n0.058515 0.896651 0.351875 H\n0.161863 0.103349 0.148125 H\n0.795818 0.543054 0.758554 H\n0.252765 0.456946 0.741446 H\n0.204182 0.456946 0.241446 H\n0.747235 0.543054 0.258554 H\n0.637440 0.342980 0.702297 H\n0.294460 0.657020 0.797703 H\n0.362560 0.657020 0.297703 H\n0.705540 0.342980 0.202297 H\n0.497103 0.278113 0.517398 H\n0.218990 0.721887 0.982602 H\n0.502897 0.721887 0.482602 H\n0.781010 0.278113 0.017398 H\n0.701639 0.235441 0.507305 H\n0.466198 0.764559 0.992695 H\n0.298361 0.764559 0.492695 H\n0.533802 0.235441 0.007305 H\n0.320843 0.988485 0.607578 H\n0.332358 0.011515 0.892422 H\n0.679157 0.011515 0.392422 H\n0.667642 0.988485 0.107578 H\n0.186521 0.019607 0.546722 H\n0.166913 0.980393 0.953278 H\n0.813479 0.980393 0.453278 H\n0.833087 0.019607 0.046722 H\n0.324462 0.000000 0.750000 S\n0.675538 0.000000 0.250000 S\n0.751637 0.571694 0.410506 S\n0.179943 0.428306 0.089494 S\n0.248363 0.428306 0.589494 S\n0.820057 0.571694 0.910506 S\n0.816572 0.970611 0.639803 O\n0.845960 0.029389 0.860197 O\n0.183428 0.029389 0.360197 O\n0.154040 0.970611 0.139803 O\n0.744358 0.480542 0.706007 O\n0.263815 0.519458 0.793993 O\n0.255642 0.519458 0.293993 O\n0.736185 0.480542 0.206007 O\n0.636050 0.302266 0.542265 O\n0.333784 0.697734 0.957735 O\n0.363950 0.697734 0.457735 O\n0.666216 0.302266 0.042265 O\n0.207301 0.917923 0.564673 O\n0.289378 0.082077 0.935327 O\n0.792699 0.082077 0.435327 O\n0.710622 0.917923 0.064673 O\n0.116933 0.833642 0.713870 O\n0.283291 0.166358 0.786130 O\n0.883067 0.166358 0.286130 O\n0.716709 0.833642 0.213870 O\n0.480232 0.064005 0.693256 O\n0.416227 0.935995 0.806744 O\n0.519768 0.935995 0.306744 O\n0.583773 0.064005 0.193256 O\n0.764753 0.710993 0.481845 O\n0.053760 0.289007 0.018155 O\n0.235247 0.289007 0.518155 O\n0.946240 0.710993 0.981845 O\n0.900237 0.486942 0.423331 O\n0.413295 0.513058 0.076669 O\n0.099763 0.513058 0.576669 O\n0.586705 0.486942 0.923331 O\n0.525325 0.413193 0.393093 O\n0.112133 0.586807 0.106907 O\n0.474675 0.586807 0.606907 O\n0.887867 0.413193 0.893093 O\n0.815730 0.680722 0.351187 O\n0.135008 0.319278 0.148813 O\n0.184270 0.319278 0.648813 O\n0.864992 0.680722 0.851187 O\n",
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{
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{
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{
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"id": "mp-1201880",
"created_at": "2022-09-04T14:44:17.547331Z",
"structure_string": "Tb6 Co8 Sn26\n1.0\n9.566616 0.000000 0.000000\n0.000000 9.566616 0.000000\n0.000000 0.000000 9.566616\nTb Co Sn\n6 8 26\ndirect\n0.000000 0.500000 0.750000 Tb\n0.500000 0.250000 0.000000 Tb\n0.750000 0.000000 0.500000 Tb\n0.000000 0.500000 0.250000 Tb\n0.500000 0.750000 0.000000 Tb\n0.250000 0.000000 0.500000 Tb\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.803796 0.342982 0.500000 Sn\n0.657018 0.500000 0.803796 Sn\n0.500000 0.196204 0.657018 Sn\n0.196204 0.657018 0.500000 Sn\n0.342982 0.500000 0.196204 Sn\n0.500000 0.803796 0.342982 Sn\n0.803796 0.657018 0.500000 Sn\n0.657018 0.500000 0.196204 Sn\n0.196204 0.342982 0.500000 Sn\n0.342982 0.500000 0.803796 Sn\n0.500000 0.803796 0.657018 Sn\n0.500000 0.196204 0.342982 Sn\n0.303796 0.000000 0.842982 Sn\n0.157018 0.303796 0.000000 Sn\n0.000000 0.157018 0.696204 Sn\n0.696204 0.000000 0.157018 Sn\n0.842982 0.696204 0.000000 Sn\n0.000000 0.842982 0.303796 Sn\n0.303796 0.000000 0.157018 Sn\n0.157018 0.696204 0.000000 Sn\n0.696204 0.000000 0.842982 Sn\n0.842982 0.303796 0.000000 Sn\n0.000000 0.157018 0.303796 Sn\n0.000000 0.842982 0.696204 Sn\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Sn"
],
"chemical_system": "Co-Sn-Tb",
"density": 8.556435539134053,
"density_atomic": 0.04568619252640941,
"volume": 875.5380518277499,
"volume_molar": 13.181533472107215,
"formula_full": "Tb6 Co8 Sn26",
"formula_reduced": "Tb3Co4Sn13",
"formula_anonymous": "A3B4C13",
"energy": -202.43169629,
"energy_per_atom": -5.06079240725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.43169629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.651000Z",
"spacegroup": 223
}
]
}