# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84b3b342-77d3-43a2-aecb-c1e4e8eb39cb/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 Cs3Mo2Cl9 / P6_3/mmc (194) / materials id 541742](https://mdr.nims.go.jp/datasets/975c444d-b4bc-4e74-be7d-9d7016c439e1)

## 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>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </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 Mo Cl   1.0     7.4202193899999997    0.0000000000000000    0.0000000000000000    -3.7101096999999998    6.4260984900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.8545409399999997 Cs Mo Cl   6   4  18Direct   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.9249383000000000   0.6666666700000000  0.3333333300000000  0.4249383000000000   0.6666666700000000  0.3333333300000000  0.0750617000000000   0.3333333300000000  0.6666666700000000  0.5750617000000000   0.3333333300000000  0.6666666700000000  0.1807618200000000   0.6666666700000000  0.3333333300000000  0.6807618200000001   0.6666666700000000  0.3333333300000000  0.8192381800000000   0.3333333300000000  0.6666666700000000  0.3192381800000000   0.4962152000000000  0.5037848000000000  0.7500000000000000   0.5037848000000000  0.0075696100000000  0.2500000000000000   0.9924303900000000  0.4962152000000000  0.2500000000000000   0.0075696100000000  0.5037848000000000  0.7500000000000000   0.4962152000000000  0.9924303900000000  0.7500000000000000   0.5037848000000000  0.4962152000000000  0.2500000000000000   0.8194177100000000  0.1805822900000000  0.9000263200000000   0.1805822900000000  0.3611645900000000  0.4000263200000000   0.6388354100000000  0.8194177100000000  0.4000263200000000   0.3611645900000000  0.1805822900000000  0.9000263200000000   0.8194177100000000  0.6388354100000000  0.9000263200000000   0.1805822900000000  0.8194177100000000  0.0999736800000000   0.1805822900000000  0.3611645900000000  0.0999736800000000   0.1805822900000000  0.8194177100000000  0.4000263200000000   0.6388354100000000  0.8194177100000000  0.0999736800000000   0.3611645900000000  0.1805822900000000  0.5999736800000000   0.8194177100000000  0.1805822900000000  0.5999736800000000   0.8194177100000000  0.6388354100000000  0.5999736800000000vasp-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