# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8480ad0b-f942-4b24-82bf-8f763067df54/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 Cs3Mo2Br9 / P6_3/mmc (194) / materials id 23015](https://mdr.nims.go.jp/datasets/a40ba86e-6cf3-4e78-99e7-b9b2ee9546c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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>  24</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 = 291.959200     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 = 291.959200     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 Br Mo Cs   1.0     7.7387708499999999    0.0000000000000000    0.0000000000000000    -3.8693854299999999    6.7019721499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.5949442800000000 Br Mo Cs  18   4   6Direct   0.8221376300000001  0.6442752600000000  0.0983419500000000   0.1778623700000000  0.8221376300000001  0.5983419500000000   0.6442752600000000  0.8221376300000001  0.5983419500000000   0.3557247400000000  0.1778623700000000  0.0983419500000000   0.8221376300000001  0.1778623700000000  0.0983419500000000   0.1778623700000000  0.3557247400000000  0.9016580500000000   0.1778623700000000  0.8221376300000001  0.9016580500000000   0.1778623700000000  0.3557247400000000  0.5983419500000000   0.6442752600000000  0.8221376300000001  0.9016580500000000   0.3557247400000000  0.1778623700000000  0.4016580500000000   0.8221376300000001  0.6442752600000000  0.4016580500000000   0.8221376300000001  0.1778623700000000  0.4016580500000000   0.4925978000000000  0.9851955999999999  0.2500000000000000   0.5074022000000000  0.4925978000000000  0.7500000000000000   0.9851955999999999  0.4925978000000000  0.7500000000000000   0.0148044000000000  0.5074022000000000  0.2500000000000000   0.4925978000000000  0.5074022000000000  0.2500000000000000   0.5074022000000000  0.0148044000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.6829066800000000   0.6666666700000000  0.3333333300000000  0.1829066800000000   0.6666666700000000  0.3333333300000000  0.3170933200000000   0.3333333300000000  0.6666666700000000  0.8170933200000000   0.6666666700000000  0.3333333300000000  0.9276068800000000   0.3333333300000000  0.6666666700000000  0.4276068800000000   0.6666666700000000  0.3333333300000000  0.5723931200000000   0.3333333300000000  0.6666666700000000  0.0723931200000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 291.959200     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