# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30430fc2-3ec5-41fc-9e28-1480f2e4c21f/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 K6NaAu2IO8 / P2/c (13) / materials id 555392](https://mdr.nims.go.jp/datasets/b3a1cac5-4905-49a0-8d50-65215bf3b820)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  64</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 K Na Au I O   1.0     7.0821020399999997    0.0000000000000000    0.0042287300000000     0.0000000000000000    9.8700989400000001    0.0000000000000000    -6.5039107899999999    0.0000000000000000   10.0636185099999995 K Na Au I O  12   2   4   2  16Direct   0.0127508200000000  0.3364244700000000  0.4118966200000000   0.0000000000000000  0.6428285000000000  0.2500000000000000   0.5285559600000000  0.1824559500000000  0.4125913900000000   0.5000000000000000  0.8433723600000000  0.2500000000000000   0.0127508200000000  0.6635755300000000  0.9118966200000000   0.5000000000000000  0.1566276400000000  0.7500000000000000   0.5285559600000000  0.8175440500000000  0.9125913900000000   0.9872491799999999  0.3364244700000000  0.0881033800000000   0.0000000000000000  0.3571715000000000  0.7500000000000000   0.9872491799999999  0.6635755300000000  0.5881033800000000   0.4714440400000000  0.8175440500000000  0.5874086100000000   0.4714440400000000  0.1824559500000000  0.0874086100000000   0.5000000000000000  0.4939401000000000  0.7500000000000000   0.5000000000000000  0.5060599000000000  0.2500000000000000   0.0000000000000000  0.9557643500000000  0.7500000000000000   0.0000000000000000  0.0442356500000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2621286200000000  0.4284494400000000  0.0138862400000000   0.2139249300000000  0.9466059500000000  0.6892178300000000   0.7860750700000000  0.0533940500000000  0.3107821700000000   0.2887909000000000  0.5810148600000000  0.8332034900000000   0.5030754200000001  0.3396308700000000  0.5920951400000001   0.4969245800000000  0.6603691300000001  0.4079048600000000   0.2621286200000000  0.5715505599999999  0.5138862399999999   0.2887909000000000  0.4189851400000000  0.3332034900000000   0.7378713800000001  0.4284494400000000  0.4861137600000000   0.7112091000000000  0.4189851400000000  0.1667965100000000   0.7860750700000000  0.9466059500000000  0.8107821700000000   0.2139249300000000  0.0533940500000000  0.1892178300000000   0.7112091000000000  0.5810148600000000  0.6667965100000000   0.5030754200000001  0.6603691300000001  0.0920951400000000   0.4969245800000000  0.3396308700000000  0.9079048600000000   0.7378713800000001  0.5715505599999999  0.9861137600000000vasp-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     3     2     2 0.000 0.000 0.000