# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b3d8079-c3bf-4a6d-8159-b0c5c2babe03/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 CsAsSe2 / Pbca (61) / materials id 28563](https://mdr.nims.go.jp/datasets/6188a9c1-bac5-4668-83b8-5ff4f04f72cd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 As Se Cs   1.0     6.7944845000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4436208700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5231395399999990 As Se Cs   8  16   8Direct   0.2320043800000000  0.9712499200000000  0.7139912500000001   0.7679956200000000  0.0287500800000000  0.2860087500000000   0.2679956200000000  0.4712499200000000  0.7139912500000001   0.2320043800000000  0.5287500800000000  0.2139912500000000   0.7320043800000000  0.9712499200000000  0.7860087500000000   0.7320043800000000  0.5287500800000000  0.2860087500000000   0.7679956200000000  0.4712499200000000  0.7860087500000000   0.2679956200000000  0.0287500800000000  0.2139912500000000   0.4887775800000000  0.8618532600000000  0.2839948300000000   0.9887775800000000  0.6381467400000000  0.7160051700000001   0.5112224200000000  0.3618532600000000  0.2160051700000000   0.9887775800000000  0.8618532600000000  0.2160051700000000   0.0112224200000000  0.1381467400000000  0.7839948300000000   0.5112224200000000  0.1381467400000000  0.7160051700000001   0.0112224200000000  0.3618532600000000  0.2839948300000000   0.4887775800000000  0.6381467400000000  0.7839948300000000   0.3688886200000000  0.0290782700000000  0.0791292600000000   0.8688886200000000  0.4709217300000000  0.9208707400000000   0.6311113800000000  0.5290782700000001  0.4208707400000000   0.1311113800000000  0.9709217300000000  0.5791292600000000   0.6311113800000000  0.9709217300000000  0.9208707400000000   0.1311113800000000  0.5290782700000001  0.0791292600000000   0.3688886200000000  0.4709217300000000  0.5791292600000000   0.8688886200000000  0.0290782700000000  0.4208707400000000   0.8654727500000000  0.1936372300000000  0.0783511300000000   0.3654727500000000  0.3063627700000000  0.9216488700000000   0.1345272500000000  0.6936372300000000  0.4216488700000000   0.6345272500000000  0.8063627700000000  0.5783511299999999   0.1345272500000000  0.8063627700000000  0.9216488700000000   0.6345272500000000  0.6936372300000000  0.0783511300000000   0.8654727500000000  0.3063627700000000  0.5783511299999999   0.3654727500000000  0.1936372300000000  0.4216488700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1 0.000 0.000 0.000