# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d30708c-183f-40dc-a372-6a9733b5deee/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 Rb3Mo2Cl9 / P6_3/mmc (194) / materials id 29458](https://mdr.nims.go.jp/datasets/6fc92d65-0d69-4990-9a5a-e53526030e44)

## 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>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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>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 Cl Rb Mo   1.0     7.2681248900000002    0.0000000000000000    0.0000000000000000    -3.6340624400000001    6.2943807899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4108297299999997 Cl Rb Mo  18   6   4Direct   0.8232851800000001  0.6465703800000000  0.5971765200000000   0.8232851800000001  0.1767148200000000  0.5971765200000000   0.3534296200000000  0.1767148200000000  0.5971765200000000   0.6465703800000000  0.8232851800000001  0.0971765200000000   0.1767148200000000  0.8232851800000001  0.4028234800000000   0.1767148200000000  0.3534296200000000  0.0971765200000000   0.1767148200000000  0.8232851800000001  0.0971765200000000   0.8232851800000001  0.6465703800000000  0.9028234800000000   0.3534296200000000  0.1767148200000000  0.9028234800000000   0.6465703800000000  0.8232851800000001  0.4028234800000000   0.4926469100000000  0.5073530900000001  0.7500000000000000   0.5073530900000001  0.0147061700000000  0.2500000000000000   0.9852938300000000  0.4926469100000000  0.2500000000000000   0.0147061700000000  0.5073530900000001  0.7500000000000000   0.4926469100000000  0.9852938300000000  0.7500000000000000   0.5073530900000001  0.4926469100000000  0.2500000000000000   0.8232851800000001  0.1767148200000000  0.9028234800000000   0.1767148200000000  0.3534296200000000  0.4028234800000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.9271229400000001   0.6666666700000000  0.3333333300000000  0.4271229400000000   0.3333333300000000  0.6666666700000000  0.5728770599999999   0.6666666700000000  0.3333333300000000  0.0728770600000000   0.3333333300000000  0.6666666700000000  0.1791410400000000   0.6666666700000000  0.3333333300000000  0.6791410400000000   0.6666666700000000  0.3333333300000000  0.8208589600000000   0.3333333300000000  0.6666666700000000  0.3208589600000000vasp-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