# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2ab49ad-295e-4bf5-881a-599c6639fadd/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 CaZrS3 / Pnma (62) / materials id 7781](https://mdr.nims.go.jp/datasets/baf5d282-101e-4deb-b402-b32c328b766d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 S Ca Zr   1.0     7.0070294999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5149578500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4428240199999998 S Ca Zr  12   4   4Direct   0.1880517900000000  0.0641752800000000  0.3214691800000000   0.3119482100000000  0.9358247200000001  0.8214691800000000   0.6880517900000001  0.4358247200000000  0.1785308200000000   0.8119482099999999  0.5641752799999999  0.6785308200000000   0.8119482099999999  0.9358247200000001  0.6785308200000000   0.6880517900000001  0.0641752800000000  0.1785308200000000   0.3119482100000000  0.5641752799999999  0.8214691800000000   0.1880517900000000  0.4358247200000000  0.3214691800000000   0.9665969500000000  0.7500000000000000  0.1269529600000000   0.5334030500000000  0.2500000000000000  0.6269529600000000   0.4665969500000000  0.7500000000000000  0.3730470400000000   0.0334030500000000  0.2500000000000000  0.8730470400000000   0.0973636700000000  0.7500000000000000  0.5356755200000001   0.4026363300000000  0.2500000000000000  0.0356755200000000   0.5973636700000000  0.7500000000000000  0.9643244800000000   0.9026363300000000  0.2500000000000000  0.4643244800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     3 0.000 0.000 0.000