# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80507999-d768-4f88-bd46-85ba2aa47ae8/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 SrZrS3 / Pnma (62) / materials id 558760](https://mdr.nims.go.jp/datasets/847c52e8-791c-4534-a273-d0890e06145b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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/POSCAR-unitcell Sr Zr S   1.0     8.3738043399999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7930417200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8195324700000004 Sr Zr S   4   4  12Direct   0.5689726600000000  0.2500000000000000  0.3224400400000000   0.4310273400000000  0.7500000000000000  0.6775599600000000   0.0689726600000000  0.2500000000000000  0.1775599600000000   0.9310273400000000  0.7500000000000000  0.8224400400000000   0.1696077900000000  0.7500000000000000  0.4411047200000000   0.6696077899999999  0.7500000000000000  0.0588952800000000   0.3303922100000000  0.2500000000000000  0.9411047200000000   0.8303922100000000  0.2500000000000000  0.5588952800000000   0.1618122800000000  0.7500000000000000  0.0107796500000000   0.7052254300000000  0.2500000000000000  0.7184434600000000   0.9765305200000000  0.2500000000000000  0.3918191800000000   0.4765305200000000  0.2500000000000000  0.1081808200000000   0.8381877200000000  0.2500000000000000  0.9892203500000000   0.5234694799999999  0.7500000000000000  0.8918191800000000   0.6618122799999999  0.7500000000000000  0.4892203500000000   0.2052254300000000  0.2500000000000000  0.7815565400000000   0.7947745700000000  0.7500000000000000  0.2184434600000000   0.2947745700000000  0.7500000000000000  0.2815565400000000   0.3381877200000000  0.2500000000000000  0.5107796499999999   0.0234694800000000  0.7500000000000000  0.6081808200000001vasp-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     2     5     1 0.000 0.000 0.000