# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d679449-9c17-4bbb-8aa6-c92f452c14ab/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 BaAsH3O5 / Pbca (61) / materials id 23806](https://mdr.nims.go.jp/datasets/a143ef41-0d37-4e0c-ba23-e4a68c7364dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 H O As Ba   1.0     7.8642960999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6134699000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5326419999999992 H O As Ba  24  40   8   8Direct   0.4047534100000000  0.8992887500000000  0.2273112800000000   0.9047534100000000  0.6007112500000000  0.7726887200000000   0.5952465900000000  0.3992887500000000  0.2726887200000000   0.0952465900000000  0.1007112500000000  0.7273112800000000   0.5952465900000000  0.1007112500000000  0.7726887200000000   0.0952465900000000  0.3992887500000000  0.2273112800000000   0.4047534100000000  0.6007112500000000  0.7273112800000000   0.9047534100000000  0.8992887500000000  0.2726887200000000   0.4508334500000000  0.8190190100000000  0.1293532700000000   0.9508334500000000  0.6809809900000000  0.8706467300000000   0.5491665500000000  0.3190190100000000  0.3706467300000000   0.0491665500000000  0.1809809900000000  0.6293532700000000   0.5491665500000000  0.1809809900000000  0.8706467300000000   0.0491665500000000  0.3190190100000000  0.1293532700000000   0.4508334500000000  0.6809809900000000  0.6293532700000000   0.9508334500000000  0.8190190100000000  0.3706467300000000   0.2793115600000000  0.7625397700000001  0.3087370400000000   0.7793115600000000  0.7374602299999999  0.6912629600000000   0.7206884400000000  0.2625397700000000  0.1912629600000000   0.2206884400000000  0.2374602300000000  0.8087370400000000   0.7206884400000000  0.2374602300000000  0.6912629600000000   0.2206884400000000  0.2625397700000000  0.3087370400000000   0.2793115600000000  0.7374602299999999  0.8087370400000000   0.7793115600000000  0.7625397700000001  0.1912629600000000   0.8797989100000000  0.5982289000000001  0.8404265800000000   0.3797989100000000  0.9017711000000000  0.1595734200000000   0.1202010900000000  0.0982289000000000  0.6595734200000001   0.6202010900000000  0.4017711000000000  0.3404265800000000   0.1202010900000000  0.4017711000000000  0.1595734200000000   0.6202010900000000  0.0982289000000000  0.8404265800000000   0.8797989100000000  0.9017711000000000  0.3404265800000000   0.3797989100000000  0.5982289000000001  0.6595734200000001   0.9904873500000000  0.6617995200000000  0.4333434600000000   0.4904873500000000  0.8382004800000000  0.5666565400000000   0.0095126500000000  0.1617995200000000  0.0666565400000000   0.5095126500000000  0.3382004800000000  0.9333434600000000   0.0095126500000000  0.3382004800000000  0.5666565400000000   0.5095126500000000  0.1617995200000000  0.4333434600000000   0.9904873500000000  0.8382004800000000  0.9333434600000000   0.4904873500000000  0.6617995200000000  0.0666565400000000   0.3163535700000000  0.5564980100000000  0.4583932200000000   0.8163535700000000  0.9435019900000000  0.5416067800000000   0.6836464300000000  0.0564980100000000  0.0416067800000000   0.1836464300000000  0.4435019900000000  0.9583932200000000   0.6836464300000000  0.4435019900000000  0.5416067800000000   0.1836464300000000  0.0564980100000000  0.4583932200000000   0.3163535700000000  0.9435019900000000  0.9583932200000000   0.8163535700000000  0.5564980100000000  0.0416067800000000   0.0920021900000000  0.3881730000000000  0.3416170800000000   0.5920021900000000  0.1118270000000000  0.6583829200000000   0.9079978100000000  0.8881730000000000  0.1583829200000000   0.4079978100000000  0.6118270000000000  0.8416170800000000   0.9079978100000000  0.6118270000000000  0.6583829200000000   0.4079978100000000  0.8881730000000000  0.3416170800000000   0.0920021900000000  0.1118270000000000  0.8416170800000000   0.5920021900000000  0.3881730000000000  0.1583829200000000   0.2125647600000000  0.6669164000000001  0.2860793400000000   0.7125647600000000  0.8330836000000000  0.7139206600000000   0.7874352400000000  0.1669164000000000  0.2139206600000000   0.2874352400000000  0.3330836000000000  0.7860793400000000   0.7874352400000000  0.3330836000000000  0.7139206600000000   0.2874352400000000  0.1669164000000000  0.2860793400000000   0.2125647600000000  0.8330836000000000  0.7860793400000000   0.7125647600000000  0.6669164000000001  0.2139206600000000   0.1521432300000000  0.5619524800000000  0.3849941400000000   0.6521432300000001  0.9380475200000000  0.6150058600000000   0.8478567700000000  0.0619524800000000  0.1150058600000000   0.3478567700000000  0.4380475200000000  0.8849941400000000   0.8478567700000000  0.4380475200000000  0.6150058600000000   0.3478567700000000  0.0619524800000000  0.3849941400000000   0.1521432300000000  0.9380475200000000  0.8849941400000000   0.6521432300000001  0.5619524800000000  0.1150058600000000   0.6385541600000000  0.6843980300000000  0.4162272000000000   0.1385541600000000  0.8156019700000000  0.5837728000000000   0.3614458400000000  0.1843980300000000  0.0837728000000000   0.8614458400000000  0.3156019700000000  0.9162272000000000   0.3614458400000000  0.3156019700000000  0.5837728000000000   0.8614458400000000  0.1843980300000000  0.4162272000000000   0.6385541600000000  0.8156019700000000  0.9162272000000000   0.1385541600000000  0.6843980300000000  0.0837728000000000vasp-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     1 0.000 0.000 0.000