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"structure_string": "Fe4 P4 O16\n1.0\n4.753218 -0.000000 0.000000\n0.000000 6.485370 0.000000\n0.000000 0.000000 8.723208\nFe P O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.528744 0.750000 0.176733 P\n0.028744 0.250000 0.323267 P\n0.971256 0.750000 0.676734 P\n0.471256 0.250000 0.823267 P\n0.782912 0.250000 0.877514 O\n0.934841 0.750000 0.856181 O\n0.434841 0.250000 0.643820 O\n0.282911 0.750000 0.622486 O\n0.824695 0.553680 0.619362 O\n0.824695 0.946320 0.619362 O\n0.175305 0.053680 0.380638 O\n0.065159 0.250000 0.143820 O\n0.717089 0.250000 0.377514 O\n0.565160 0.750000 0.356181 O\n0.324695 0.446320 0.880639 O\n0.217089 0.750000 0.122486 O\n0.675306 0.553680 0.119362 O\n0.675306 0.946320 0.119362 O\n0.175305 0.446320 0.380638 O\n0.324695 0.053680 0.880639 O\n",
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{
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"structure_string": "Sn8 S12\n1.0\n3.821539 -0.000000 0.000000\n0.000000 8.992395 0.000000\n0.000000 0.000000 14.072419\nSn S\n8 12\ndirect\n0.250000 0.012893 0.330709 Sn\n0.250000 0.512893 0.169291 Sn\n0.750000 0.487107 0.830709 Sn\n0.250000 0.666284 0.551308 Sn\n0.750000 0.333716 0.448692 Sn\n0.250000 0.166284 0.948692 Sn\n0.750000 0.833717 0.051308 Sn\n0.750000 0.987107 0.669291 Sn\n0.250000 0.788892 0.713308 S\n0.750000 0.211109 0.286693 S\n0.750000 0.982406 0.892386 S\n0.250000 0.159890 0.506420 S\n0.750000 0.840111 0.493581 S\n0.250000 0.659890 0.993581 S\n0.750000 0.340110 0.006420 S\n0.250000 0.517594 0.392386 S\n0.750000 0.482406 0.607614 S\n0.250000 0.017594 0.107614 S\n0.750000 0.711109 0.213307 S\n0.250000 0.288892 0.786693 S\n",
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{
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"structure_string": "Mn8 Ge4 O16\n1.0\n5.096774 0.000000 0.000000\n0.000000 6.315372 0.000000\n0.000000 0.000000 10.709573\nMn Ge O\n8 4 16\ndirect\n0.012776 0.750000 0.719754 Mn\n0.512776 0.250000 0.780245 Mn\n0.987223 0.250000 0.280245 Mn\n0.487223 0.750000 0.219754 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.936662 0.750000 0.402227 Ge\n0.063337 0.250000 0.597772 Ge\n0.563337 0.750000 0.902227 Ge\n0.436662 0.250000 0.097773 Ge\n0.283469 0.750000 0.406742 O\n0.783468 0.250000 0.093258 O\n0.227015 0.473336 0.665995 O\n0.721302 0.750000 0.054721 O\n0.221302 0.250000 0.445278 O\n0.278697 0.250000 0.945278 O\n0.778697 0.750000 0.554721 O\n0.727015 0.973336 0.834005 O\n0.227015 0.026664 0.665995 O\n0.272985 0.473336 0.165995 O\n0.772984 0.526664 0.334005 O\n0.272985 0.026664 0.165995 O\n0.772984 0.973336 0.334005 O\n0.727015 0.526664 0.834005 O\n0.216531 0.750000 0.906741 O\n0.716531 0.250000 0.593258 O\n",
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"created_at": "2022-09-04T14:35:45.853120Z",
"updated_at": "2022-09-04T14:35:45.853139Z",
"structure_string": "Pr16 Te12 N8\n1.0\n7.446863 0.000000 0.000000\n-0.000000 11.476020 0.000000\n0.000000 0.000000 11.841514\nPr Te N\n16 12 8\ndirect\n0.852708 0.610225 0.550412 Pr\n0.647291 0.110225 0.449587 Pr\n0.852708 0.610225 0.949587 Pr\n0.908001 0.339447 0.750000 Pr\n0.352708 0.889775 0.949587 Pr\n0.647291 0.110225 0.050412 Pr\n0.591998 0.839447 0.250000 Pr\n0.726474 0.469751 0.250000 Pr\n0.352708 0.889775 0.550412 Pr\n0.147292 0.389775 0.050412 Pr\n0.408001 0.160553 0.750000 Pr\n0.273525 0.530249 0.750000 Pr\n0.226475 0.030249 0.250000 Pr\n0.091999 0.660553 0.250000 Pr\n0.147292 0.389775 0.449587 Pr\n0.773525 0.969751 0.750000 Pr\n0.434110 0.635154 0.421407 Te\n0.434110 0.635154 0.078593 Te\n0.065889 0.135154 0.578593 Te\n0.934110 0.864846 0.421407 Te\n0.934110 0.864846 0.078593 Te\n0.565889 0.364846 0.921407 Te\n0.081553 0.772909 0.750000 Te\n0.418447 0.272909 0.250000 Te\n0.065889 0.135154 0.921407 Te\n0.565889 0.364846 0.578593 Te\n0.918447 0.227091 0.250000 Te\n0.581553 0.727091 0.750000 Te\n0.553306 0.033392 0.621893 N\n0.053306 0.466608 0.621893 N\n0.553306 0.033392 0.878106 N\n0.446693 0.966608 0.378106 N\n0.946693 0.533392 0.378106 N\n0.946693 0.533392 0.121894 N\n0.446693 0.966608 0.121894 N\n0.053306 0.466608 0.878106 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pr",
"Te",
"N"
],
"chemical_system": "N-Pr-Te",
"density": 6.395788314888894,
"density_atomic": 0.035573828526894405,
"volume": 1011.9799158750484,
"volume_molar": 16.928570832479167,
"formula_full": "Pr16 Te12 N8",
"formula_reduced": "Pr4Te3N2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.4283910222222223,
"spacegroup": 62
}
]
}