Issue in POSCAR
Posted: Wed Jan 10, 2024 6:47 am
Hi, the following POSCAR is taken from the paper (https://arxiv.org/pdf/2308.01135.pdf) but neither i can visualize it or run it. It seems there is some problem in POSCAR. Can you help in it?
#relaxed POSCAR with U = 2.0 eV
#Cu doped Pb oxyapatite
1.00000
9.79999 -0.00000 0.00000
-4.89999 8.48705 0.00000
0.00000 0.00000 7.34064
Cu Pb P O
1 9 6 25
Direct
0.66666 0.33333 0.00405
0.33333 0.66666 0.01182
0.66666 0.33333 0.50096
0.33333 0.66666 0.49765
0.25232 0.00244 0.75895
0.75011 0.74767 0.75895
0.99755 0.24988 0.75895
0.77014 -0.00061 0.25803
0.22924 0.22985 0.25803
0.00061 0.77075 0.25803
0.01370 0.62211 0.75877
0.60840 0.98629 0.75877
0.62559 0.59257 0.23124
0.96697 0.37440 0.23124
0.40742 0.03302 0.23124
0.37788 0.39159 0.75877
0.47987 0.31050 0.76373
0.68949 0.16936 0.76373
0.83063 0.52012 0.76373
0.48480 0.57574 0.77904
0.42425 0.90905 0.77904
0.09094 0.51519 0.77904
0.49337 0.63591 0.25386
0.36408 0.85746 0.25386
0.14253 0.50662 0.25386
0.55291 0.41894 0.16625
0.58105 0.13397 0.16625
0.86602 0.44708 0.16625
0.29256 0.04365 0.09124
0.95634 0.24891 0.09124
0.75108 0.70743 0.09124
0.66906 0.92263 0.91471
0.07736 0.74643 0.91471
0.25356 0.33093 0.91471
0.63912 0.92272 0.57806
0.38347 0.09745 0.41621
0.07727 0.71640 0.57806
0.90254 0.28601 0.41621
0.28359 0.36087 0.57806
0.71398 0.61652 0.41621
0.00000 0.00000 0.32508
#relaxed POSCAR with U = 2.0 eV
#Cu doped Pb oxyapatite
1.00000
9.79999 -0.00000 0.00000
-4.89999 8.48705 0.00000
0.00000 0.00000 7.34064
Cu Pb P O
1 9 6 25
Direct
0.66666 0.33333 0.00405
0.33333 0.66666 0.01182
0.66666 0.33333 0.50096
0.33333 0.66666 0.49765
0.25232 0.00244 0.75895
0.75011 0.74767 0.75895
0.99755 0.24988 0.75895
0.77014 -0.00061 0.25803
0.22924 0.22985 0.25803
0.00061 0.77075 0.25803
0.01370 0.62211 0.75877
0.60840 0.98629 0.75877
0.62559 0.59257 0.23124
0.96697 0.37440 0.23124
0.40742 0.03302 0.23124
0.37788 0.39159 0.75877
0.47987 0.31050 0.76373
0.68949 0.16936 0.76373
0.83063 0.52012 0.76373
0.48480 0.57574 0.77904
0.42425 0.90905 0.77904
0.09094 0.51519 0.77904
0.49337 0.63591 0.25386
0.36408 0.85746 0.25386
0.14253 0.50662 0.25386
0.55291 0.41894 0.16625
0.58105 0.13397 0.16625
0.86602 0.44708 0.16625
0.29256 0.04365 0.09124
0.95634 0.24891 0.09124
0.75108 0.70743 0.09124
0.66906 0.92263 0.91471
0.07736 0.74643 0.91471
0.25356 0.33093 0.91471
0.63912 0.92272 0.57806
0.38347 0.09745 0.41621
0.07727 0.71640 0.57806
0.90254 0.28601 0.41621
0.28359 0.36087 0.57806
0.71398 0.61652 0.41621
0.00000 0.00000 0.32508