# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a8f383d-2f97-43de-8ef9-c162f66bb10e/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 Cs3Ru2Cl9 / P6_3/mmc (194) / materials id 541646](https://mdr.nims.go.jp/datasets/40c9911a-aca1-4a56-96fb-e8125d9597f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 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>  16</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Ru Cl   1.0     7.1836964600000002   -0.0000000000000000   -0.0000000000000000    -3.5918482300000001    6.2212636400000001    0.0000000000000000     0.0000000000000000   -0.0000000000000000   17.4614277000000016 Cs Ru Cl   6   4  18Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.0717055700000000   0.3333333300000000  0.6666666700000000  0.5717055700000000   0.3333333300000000  0.6666666700000000  0.9282944300000000   0.6666666700000000  0.3333333300000000  0.4282944300000000   0.6666666700000000  0.3333333300000000  0.8255269199999999   0.3333333300000000  0.6666666700000000  0.3255269200000000   0.3333333300000000  0.6666666700000000  0.1744730800000000   0.6666666700000000  0.3333333300000000  0.6744730800000001   0.4912046900000000  0.5087953100000000  0.2500000000000000   0.9824093600000000  0.4912046900000000  0.7500000000000000   0.5087953100000000  0.0175906400000000  0.7500000000000000   0.4912046900000000  0.9824093600000000  0.2500000000000000   0.0175906400000000  0.5087953100000000  0.2500000000000000   0.5087953100000000  0.4912046900000000  0.7500000000000000   0.1814007400000000  0.8185992600000001  0.0969372900000000   0.3628014900000000  0.1814007400000000  0.5969372900000001   0.8185992600000001  0.6371985099999999  0.5969372900000001   0.1814007400000000  0.3628014900000000  0.0969372900000000   0.6371985099999999  0.8185992600000001  0.0969372900000000   0.8185992600000001  0.1814007400000000  0.9030627100000000   0.3628014900000000  0.1814007400000000  0.9030627100000000   0.8185992600000001  0.1814007400000000  0.5969372900000001   0.8185992600000001  0.6371985099999999  0.9030627100000000   0.1814007400000000  0.3628014900000000  0.4030627100000000   0.1814007400000000  0.8185992600000001  0.4030627100000000   0.6371985099999999  0.8185992600000001  0.4030627100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     1 0.000 0.000 0.000