# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e2b44bb-e99f-4418-8ee9-c0408e79a531/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 AsIF12 / Pa-3 (205) / materials id 555340](https://mdr.nims.go.jp/datasets/2a97346e-85b5-4b75-a391-b6aff674c9e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   4</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 As I F   1.0     9.4439075999999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4439075999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4439075999999993 As I F   4   4  48Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8840991100000000  0.6397163600000000  0.5624677900000000   0.4402414500000000  0.6026931000000000  0.6431100100000000   0.8973069000000000  0.3568899900000000  0.9402414500000000   0.1159008900000000  0.1397163600000000  0.9375322100000000   0.3602836400000000  0.4375322100000000  0.1159008900000000   0.3840991100000000  0.8602836400000000  0.4375322100000000   0.3568899900000000  0.9402414500000000  0.8973069000000000   0.0597585500000000  0.3973069000000000  0.1431100100000000   0.3602836400000000  0.0624677900000000  0.6159008900000000   0.8840991100000000  0.8602836400000000  0.0624677900000000   0.0597585500000000  0.1026931000000000  0.6431100100000000   0.5597585500000000  0.3973069000000000  0.3568899900000000   0.8602836400000000  0.0624677900000000  0.8840991100000000   0.4375322100000000  0.1159008900000000  0.3602836400000000   0.1431100100000000  0.4402414500000000  0.8973069000000000   0.6397163600000000  0.5624677900000000  0.8840991100000000   0.6397163600000000  0.9375322100000000  0.3840991100000000   0.6431100100000000  0.0597585500000000  0.1026931000000000   0.6159008900000000  0.3602836400000000  0.0624677900000000   0.8568899900000000  0.9402414500000000  0.6026931000000000   0.9375322100000000  0.1159008900000000  0.1397163600000000   0.0624677900000000  0.6159008900000000  0.3602836400000000   0.1026931000000000  0.6431100100000000  0.0597585500000000   0.5597585500000000  0.1026931000000000  0.8568899900000000   0.6431100100000000  0.4402414500000000  0.6026931000000000   0.1397163600000000  0.5624677900000000  0.6159008900000000   0.3973069000000000  0.1431100100000000  0.0597585500000000   0.1431100100000000  0.0597585500000000  0.3973069000000000   0.0624677900000000  0.8840991100000000  0.8602836400000000   0.4402414500000000  0.8973069000000000  0.1431100100000000   0.1397163600000000  0.9375322100000000  0.1159008900000000   0.3840991100000000  0.6397163600000000  0.9375322100000000   0.8568899900000000  0.5597585500000000  0.1026931000000000   0.8973069000000000  0.1431100100000000  0.4402414500000000   0.8602836400000000  0.4375322100000000  0.3840991100000000   0.6026931000000000  0.6431100100000000  0.4402414500000000   0.6026931000000000  0.8568899900000000  0.9402414500000000   0.1159008900000000  0.3602836400000000  0.4375322100000000   0.5624677900000000  0.6159008900000000  0.1397163600000000   0.4375322100000000  0.3840991100000000  0.8602836400000000   0.3568899900000000  0.5597585500000000  0.3973069000000000   0.9402414500000000  0.6026931000000000  0.8568899900000000   0.6159008900000000  0.1397163600000000  0.5624677900000000   0.9375322100000000  0.3840991100000000  0.6397163600000000   0.9402414500000000  0.8973069000000000  0.3568899900000000   0.3973069000000000  0.3568899900000000  0.5597585500000000   0.1026931000000000  0.8568899900000000  0.5597585500000000   0.5624677900000000  0.8840991100000000  0.6397163600000000vasp-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