# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42f39ec9-f392-4bd3-9123-bdd95b93c89f/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 GeH3Cl / Cmc2_1 (36) / materials id 28369](https://mdr.nims.go.jp/datasets/3c690b0d-8daf-4b62-9c3e-d4803a06a06c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 = 403.382200     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 H Cl Ge   1.0     6.9531611299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3780409899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9665149099999999 H Cl Ge  12   4   4Direct   0.8147071600000000  0.6129218500000000  0.4523952500000000   0.1852928400000000  0.3870781500000000  0.9523952500000000   0.8147071600000000  0.3870781500000000  0.9523952500000000   0.1852928400000000  0.6129218500000000  0.4523952500000000   0.0000000000000000  0.2992216000000000  0.6380462900000000   0.0000000000000000  0.7007784000000000  0.1380462900000000   0.3147071600000000  0.1129218500000000  0.4523952500000000   0.6852928400000000  0.8870781500000000  0.9523952500000000   0.3147071600000000  0.8870781500000000  0.9523952500000000   0.6852928400000000  0.1129218500000000  0.4523952500000000   0.5000000000000000  0.7992216000000000  0.6380462900000000   0.5000000000000000  0.2007784000000000  0.1380462900000000   0.0000000000000000  0.1785602800000000  0.2554812400000000   0.0000000000000000  0.8214397200000000  0.7554812399999999   0.5000000000000000  0.6785602800000000  0.2554812400000000   0.5000000000000000  0.3214397200000000  0.7554812399999999   0.0000000000000000  0.4533638300000000  0.0445119800000000   0.0000000000000000  0.5466361700000000  0.5445119800000000   0.5000000000000000  0.9533638300000000  0.0445119800000000   0.5000000000000000  0.0466361700000000  0.5445119800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     2 0.000 0.000 0.000