# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/617fc898-57d5-4e65-b70e-9d3180536daf/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 BaYAgTe3 / Cmcm (63) / materials id 10337](https://mdr.nims.go.jp/datasets/2b7c0b46-2909-4ff8-b37c-275111131970)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</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 = 387.224500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Y Ag Te Ba   1.0     4.4710581300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.7757895999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2816468099999998 Y Ag Te Ba   4   4  12   4Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0313956900000000  0.2500000000000000   0.0000000000000000  0.4686043100000000  0.7500000000000000   0.0000000000000000  0.5313956900000000  0.2500000000000000   0.5000000000000000  0.9686043100000000  0.7500000000000000   0.0000000000000000  0.3597783900000000  0.9497345300000000   0.5000000000000000  0.4195806400000000  0.2500000000000000   0.5000000000000000  0.1402216100000000  0.4497345300000000   0.5000000000000000  0.1402216100000000  0.0502654700000000   0.0000000000000000  0.3597783900000000  0.5502654700000000   0.0000000000000000  0.0804193600000000  0.7500000000000000   0.5000000000000000  0.8597783900000000  0.9497345300000000   0.0000000000000000  0.9195806399999999  0.2500000000000000   0.0000000000000000  0.6402216100000000  0.4497345300000000   0.0000000000000000  0.6402216100000000  0.0502654700000000   0.5000000000000000  0.8597783900000000  0.5502654700000000   0.5000000000000000  0.5804193600000001  0.7500000000000000   0.0000000000000000  0.2438110800000000  0.2500000000000000   0.5000000000000000  0.2561889200000000  0.7500000000000000   0.5000000000000000  0.7438110800000000  0.2500000000000000   0.0000000000000000  0.7561889200000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     4     1     2 0.000 0.000 0.000