# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0ef8b0a-62db-41b5-b6d6-253f76e6684b/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 CsCeCuS3 / Cmcm (63) / materials id 510569](https://mdr.nims.go.jp/datasets/2cc9b86a-3868-4112-af64-31529d22ddce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ce</c><c>    140.11500000</c><c>     12.00000000</c><c>  PAW_PBE Ce 23Dec2003                  </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <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>  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 = 479.242400     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 = 479.242400     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 Ce Cu Cs S   1.0     3.9950251200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.0045969100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3016141099999992 Ce Cu Cs S   4   4   4  12Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0320666100000000  0.7500000000000000   0.0000000000000000  0.4679333900000000  0.2500000000000000   0.0000000000000000  0.5320666100000000  0.7500000000000000   0.5000000000000000  0.9679333900000000  0.2500000000000000   0.0000000000000000  0.2594119600000000  0.7500000000000000   0.5000000000000000  0.2405880400000000  0.2500000000000000   0.5000000000000000  0.7594119600000000  0.7500000000000000   0.0000000000000000  0.7405880400000000  0.2500000000000000   0.5000000000000000  0.4465423500000000  0.7500000000000000   0.0000000000000000  0.0534576500000000  0.2500000000000000   0.0000000000000000  0.3860444600000000  0.4362214800000000   0.5000000000000000  0.1139555400000000  0.5637785200000001   0.5000000000000000  0.1139555400000000  0.9362214799999999   0.0000000000000000  0.3860444600000000  0.0637785200000000   0.0000000000000000  0.9465423500000000  0.7500000000000000   0.5000000000000000  0.5534576500000000  0.2500000000000000   0.5000000000000000  0.8860444600000000  0.4362214800000000   0.0000000000000000  0.6139555400000001  0.5637785200000001   0.0000000000000000  0.6139555400000001  0.9362214799999999   0.5000000000000000  0.8860444600000000  0.0637785200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     5     1     2 0.000 0.000 0.000