# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd5be08d-8259-458f-ab98-581355708c53/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Bi13O20 / I23 (197) / materials id 32597](https://mdr.nims.go.jp/datasets/ed0adfb9-bca2-4752-bd24-22065928b050)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  26</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Bi O   1.0    10.2271755100000004    0.0000000000000000   -0.0000000000000000     0.0000000000000000   10.2271755100000004    0.0000000000000000    -0.0000000000000000    0.0000000000000000   10.2271755100000004 Bi O  26  40Direct   0.5131708800000000  0.1776009000000000  0.3248644500000000   0.8223990999999999  0.3248644500000000  0.4868291200000000   0.1751355500000000  0.9868291200000000  0.6776009000000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3248644500000000  0.4868291200000000  0.8223990999999999   0.0131708800000000  0.3223991000000000  0.1751355500000000   0.6776009000000001  0.1751355500000000  0.9868291200000000   0.1776009000000000  0.3248644500000000  0.5131708800000000   0.1751355500000000  0.0131708800000000  0.3223991000000000   0.4868291200000000  0.8223990999999999  0.3248644500000000   0.3248644500000000  0.5131708800000000  0.1776009000000000   0.9868291200000000  0.6776009000000001  0.1751355500000000   0.3223991000000000  0.1751355500000000  0.0131708800000000   0.0131708800000000  0.6776009000000001  0.8248644500000000   0.3223991000000000  0.8248644500000000  0.9868291200000000   0.6751355500000000  0.4868291200000000  0.1776009000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8248644500000000  0.9868291200000000  0.3223991000000000   0.5131708800000000  0.8223990999999999  0.6751355500000000   0.1776009000000000  0.6751355500000000  0.4868291200000000   0.6776009000000001  0.8248644500000000  0.0131708800000000   0.6751355500000000  0.5131708800000000  0.8223990999999999   0.9868291200000000  0.3223991000000000  0.8248644500000000   0.8248644500000000  0.0131708800000000  0.6776009000000001   0.4868291200000000  0.1776009000000000  0.6751355500000000   0.8223990999999999  0.6751355500000000  0.5131708800000000   0.2523345500000000  0.6318762300000000  0.0068286500000000   0.6209052900000001  0.3790947100000000  0.6209052900000001   0.3790947100000000  0.3790947100000000  0.3790947100000000   0.3681237700000000  0.9931713500000000  0.2523345500000000   0.1846866100000000  0.1846866100000000  0.1846866100000000   0.3153133900000000  0.6846866100000000  0.3153133900000000   0.6318762300000000  0.0068286500000000  0.2523345500000000   0.2523345500000000  0.3681237700000000  0.9931713500000000   0.4931713500000000  0.2476654500000000  0.1318762300000000   0.1209052900000000  0.1209052900000000  0.8790947099999999   0.0068286500000000  0.2523345500000000  0.6318762300000000   0.3153133900000000  0.3153133900000000  0.6846866100000000   0.9931713500000000  0.2523345500000000  0.3681237700000000   0.5068286500000000  0.2476654500000000  0.8681237700000000   0.8681237700000000  0.5068286500000000  0.2476654500000000   0.2476654500000000  0.1318762300000000  0.4931713500000000   0.2476654500000000  0.8681237700000000  0.5068286500000000   0.1318762300000000  0.4931713500000000  0.2476654500000000   0.6846866100000000  0.3153133900000000  0.3153133900000000   0.8790947099999999  0.1209052900000000  0.1209052900000000   0.7523345500000000  0.1318762300000000  0.5068286500000000   0.1209052900000000  0.8790947099999999  0.1209052900000000   0.8790947099999999  0.8790947099999999  0.8790947099999999   0.8681237700000000  0.4931713500000000  0.7523345500000000   0.6846866100000000  0.6846866100000000  0.6846866100000000   0.8153133900000000  0.1846866100000000  0.8153133900000000   0.1318762300000000  0.5068286500000000  0.7523345500000000   0.7523345500000000  0.8681237700000000  0.4931713500000000   0.9931713500000000  0.7476654500000000  0.6318762300000000   0.6209052900000001  0.6209052900000001  0.3790947100000000   0.5068286500000000  0.7523345500000000  0.1318762300000000   0.8153133900000000  0.8153133900000000  0.1846866100000000   0.4931713500000000  0.7523345500000000  0.8681237700000000   0.0068286500000000  0.7476654500000000  0.3681237700000000   0.3681237700000000  0.0068286500000000  0.7476654500000000   0.7476654500000000  0.6318762300000000  0.9931713500000000   0.7476654500000000  0.3681237700000000  0.0068286500000000   0.6318762300000000  0.9931713500000000  0.7476654500000000   0.1846866100000000  0.8153133900000000  0.8153133900000000   0.3790947100000000  0.6209052900000001  0.6209052900000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000