# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1bb403ec-a4b7-4c52-8cf2-ebc5dfabd8cd/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 BaNd2ZnS5 / I4/mcm (140) / materials id 16455](https://mdr.nims.go.jp/datasets/d5ca0cb4-585e-4fc8-88f8-6d5f68c7314b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 S Zn Ba Nd   1.0     7.7774519000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7774519000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5300212799999997 S Zn Ba Nd  20   4   4   8Direct   0.3500917900000000  0.8500917900000000  0.1341430200000000   0.8500917900000000  0.3500917900000000  0.3658569800000000   0.1499082100000000  0.6499082100000000  0.3658569800000000   0.3500917900000000  0.1499082100000000  0.3658569800000000   0.6499082100000000  0.8500917900000000  0.3658569800000000   0.1499082100000000  0.3500917900000000  0.1341430200000000   0.8500917900000000  0.6499082100000000  0.1341430200000000   0.6499082100000000  0.1499082100000000  0.1341430200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8500917900000000  0.3500917900000000  0.6341430200000000   0.3500917900000000  0.8500917900000000  0.8658569800000000   0.6499082100000000  0.1499082100000000  0.8658569800000000   0.8500917900000000  0.6499082100000000  0.8658569800000000   0.1499082100000000  0.3500917900000000  0.8658569800000000   0.6499082100000000  0.8500917900000000  0.6341430200000000   0.3500917900000000  0.1499082100000000  0.6341430200000000   0.1499082100000000  0.6499082100000000  0.6341430200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.6609007400000000  0.8390992600000000  0.0000000000000000   0.1609007400000000  0.6609007400000000  0.0000000000000000   0.8390992600000000  0.3390992600000000  0.0000000000000000   0.3390992600000000  0.1609007400000000  0.0000000000000000   0.1609007400000000  0.3390992600000000  0.5000000000000000   0.6609007400000000  0.1609007400000000  0.5000000000000000   0.3390992600000000  0.8390992600000000  0.5000000000000000   0.8390992600000000  0.6609007400000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     3     1 0.000 0.000 0.000