# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5593a322-bfd0-4246-a865-167ec649c49e/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 BaY2ZnO5 / Pnma (62) / materials id 6121](https://mdr.nims.go.jp/datasets/8362c9a0-830d-4640-b35e-c1b4793700eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</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 O Zn Y Ba   1.0    12.2713523900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6831691199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0381718600000003 O Zn Y Ba  20   4   8   4Direct   0.6008082699999999  0.2500000000000000  0.9240985500000000   0.3991917300000000  0.7500000000000000  0.0759014500000000   0.8991917300000000  0.7500000000000000  0.4240985500000000   0.1008082700000000  0.2500000000000000  0.5759014499999999   0.2753542600000000  0.0006172200000000  0.3592212200000000   0.7246457399999999  0.5006172200000000  0.6407787800000000   0.2246457400000000  0.9993827800000000  0.8592212200000000   0.7753542600000000  0.4993827800000000  0.1407787800000000   0.7246457399999999  0.9993827800000000  0.6407787800000000   0.2753542600000000  0.4993827800000000  0.3592212200000000   0.7753542600000000  0.0006172200000000  0.1407787800000000   0.2246457400000000  0.5006172200000000  0.8592212200000000   0.0653557600000000  0.4980262300000000  0.1654648900000000   0.9346442400000000  0.9980262300000000  0.8345351100000000   0.4346442400000000  0.5019737700000000  0.6654648900000000   0.5653557600000000  0.0019737700000000  0.3345351100000000   0.4346442400000000  0.9980262300000000  0.6654648900000000   0.5653557600000000  0.4980262300000000  0.3345351100000000   0.0653557600000000  0.0019737700000000  0.1654648900000000   0.9346442400000000  0.5019737700000000  0.8345351100000000   0.1504631500000000  0.2500000000000000  0.3089631500000000   0.8495368500000000  0.7500000000000000  0.6910368499999999   0.3495368500000000  0.7500000000000000  0.8089631500000000   0.6504631500000000  0.2500000000000000  0.1910368500000000   0.5745822800000000  0.2500000000000000  0.5998266400000001   0.4254177200000000  0.7500000000000000  0.4001733600000000   0.9254177200000000  0.7500000000000000  0.0998266400000000   0.0745822800000000  0.2500000000000000  0.9001733600000000   0.7922274100000000  0.2500000000000000  0.8800401300000000   0.2077725900000000  0.7500000000000000  0.1199598700000000   0.7077725900000000  0.7500000000000000  0.3800401300000000   0.2922274100000000  0.2500000000000000  0.6199598700000000   0.3991696300000000  0.2500000000000000  0.0771800300000000   0.6008303699999999  0.7500000000000000  0.9228199700000000   0.1008303700000000  0.7500000000000000  0.5771800300000001   0.8991696300000001  0.2500000000000000  0.4228199700000000vasp-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     3     3 0.000 0.000 0.000