# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/977ccd8b-e6b0-4ba2-b600-0635a8e74b08/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 SrZnCl4 / I4_1/a (88) / materials id 23034](https://mdr.nims.go.jp/datasets/44bf222d-2112-48bf-8b0d-db08c69f2226)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Zn Sr   1.0     6.4385053299999999   -0.0000000100000000    0.0000000000000000     0.0000000100000000    6.4385053299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.2773072899999995 Cl Zn Sr  16   4   4Direct   0.1570684900000000  0.2584324200000000  0.4175485900000000   0.7415675800000000  0.6570684900000000  0.6675485900000000   0.8429315100000000  0.2415675800000000  0.8324514100000000   0.7415675800000000  0.1570684900000000  0.5824514100000000   0.2584324200000000  0.3429315100000000  0.6675485900000000   0.1570684900000000  0.7584324200000000  0.8324514100000000   0.2584324200000000  0.8429315100000000  0.5824514100000000   0.8429315100000000  0.7415675800000000  0.4175485900000000   0.6570684900000000  0.7584324200000000  0.9175485900000000   0.2415675800000000  0.1570684900000000  0.1675485900000000   0.3429315100000000  0.7415675800000000  0.3324514100000000   0.2415675800000000  0.6570684900000000  0.0824514100000000   0.7584324200000000  0.8429315100000000  0.1675485900000000   0.6570684900000000  0.2584324200000000  0.3324514100000000   0.7584324200000000  0.3429315100000000  0.0824514100000000   0.3429315100000000  0.2415675800000000  0.9175485900000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000vasp-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