# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea12a1d8-6f96-4d76-9bed-1121493c6e6b/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 CsAuSe3 / C2/c (15) / materials id 567913](https://mdr.nims.go.jp/datasets/e92de2f3-0da7-487f-90df-d4bb3474816a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.925900     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 = 298.925900     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 Cs Au Se   1.0     6.5026223500000002    0.0000000000000000    0.0432611700000000     0.0000000000000000   13.1367418199999992    0.0000000000000000    -2.7498684600000001    0.0000000000000000    7.0213725399999998 Cs Au Se   4   4  12Direct   0.0000000000000000  0.8464188000000000  0.2500000000000000   0.5000000000000000  0.6535812000000000  0.7500000000000000   0.5000000000000000  0.3464188000000000  0.2500000000000000   0.0000000000000000  0.1535812000000000  0.7500000000000000   0.5000000000000000  0.9325026199999999  0.7500000000000000   0.0000000000000000  0.5674973800000001  0.2500000000000000   0.0000000000000000  0.4325026200000000  0.7500000000000000   0.5000000000000000  0.0674973800000000  0.2500000000000000   0.2165916900000000  0.5845434199999999  0.0486563700000000   0.7165916900000000  0.9154565800000000  0.5486563700000000   0.2834083100000000  0.9154565800000000  0.9513436300000000   0.7834083100000000  0.5845434199999999  0.4513436300000000   0.5000000000000000  0.6975998299999999  0.2500000000000000   0.0000000000000000  0.8024001700000000  0.7500000000000000   0.7165916900000000  0.0845434200000000  0.0486563700000000   0.2165916900000000  0.4154565800000000  0.5486563700000000   0.7834083100000000  0.4154565800000000  0.9513436300000000   0.2834083100000000  0.0845434200000000  0.4513436300000000   0.0000000000000000  0.1975998300000000  0.2500000000000000   0.5000000000000000  0.3024001700000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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     1     3 0.000 0.000 0.000