# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b82edef-b5a0-49d3-a5cf-44b6b15c1f6e/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 BaYCuTe3 / Cmcm (63) / materials id 10336](https://mdr.nims.go.jp/datasets/9cda2867-9155-49e0-8f36-59dccd999d16)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <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>  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 = 479.242400     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 = 479.242400     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 Cu Y Te Ba   1.0     4.3774856599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.6220438900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2461684500000008 Cu Y Te Ba   4   4  12   4Direct   0.0000000000000000  0.4671984800000000  0.7500000000000000   0.5000000000000000  0.0328015200000000  0.2500000000000000   0.5000000000000000  0.9671984800000000  0.7500000000000000   0.0000000000000000  0.5328015200000000  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   0.0000000000000000  0.3617279900000000  0.9392394900000000   0.5000000000000000  0.4299753300000000  0.2500000000000000   0.5000000000000000  0.1382720100000000  0.4392394900000000   0.5000000000000000  0.1382720100000000  0.0607605100000000   0.0000000000000000  0.3617279900000000  0.5607605099999999   0.0000000000000000  0.0700246700000000  0.7500000000000000   0.5000000000000000  0.8617279900000000  0.9392394900000000   0.0000000000000000  0.9299753300000000  0.2500000000000000   0.0000000000000000  0.6382720100000000  0.4392394900000000   0.0000000000000000  0.6382720100000000  0.0607605100000000   0.5000000000000000  0.8617279900000000  0.5607605099999999   0.5000000000000000  0.5700246700000000  0.7500000000000000   0.0000000000000000  0.2500193800000000  0.2500000000000000   0.5000000000000000  0.2499806200000000  0.7500000000000000   0.5000000000000000  0.7500193800000000  0.2500000000000000   0.0000000000000000  0.7499806200000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     5     1     2 0.000 0.000 0.000