# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6842963-225d-4d5c-aef9-e01ff608ab2a/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 Cs2TiS3 / Cmcm (63) / materials id 3247](https://mdr.nims.go.jp/datasets/f1a196a1-2c4e-4f6e-9f8e-007a1ddd6622)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 = 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 Ti Cs   1.0    12.4510286800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9553097400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4659392100000002 S Ti Cs  12   4   8Direct   0.8710208600000000  0.5000000000000000  0.5000000000000000   0.1289791400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1727481600000000  0.7500000000000000   0.0000000000000000  0.8272518400000000  0.2500000000000000   0.8710208600000000  0.5000000000000000  0.0000000000000000   0.1289791400000000  0.5000000000000000  0.5000000000000000   0.3710208600000000  0.0000000000000000  0.5000000000000000   0.6289791400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6727481600000000  0.7500000000000000   0.5000000000000000  0.3272518400000000  0.2500000000000000   0.3710208600000000  0.0000000000000000  0.0000000000000000   0.6289791400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.4210194000000000  0.7500000000000000   0.0000000000000000  0.5789806000000000  0.2500000000000000   0.5000000000000000  0.9210194000000000  0.7500000000000000   0.5000000000000000  0.0789806000000000  0.2500000000000000   0.8446853500000000  0.1616164000000000  0.2500000000000000   0.1553146500000000  0.8383836000000000  0.7500000000000000   0.8446853500000000  0.8383836000000000  0.7500000000000000   0.1553146500000000  0.1616164000000000  0.2500000000000000   0.3446853500000000  0.6616164000000000  0.2500000000000000   0.6553146500000000  0.3383836000000000  0.7500000000000000   0.3446853500000000  0.3383836000000000  0.7500000000000000   0.6553146500000000  0.6616164000000000  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000