# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59aa9147-3e34-4034-a8c8-197c9cd62e74/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 GaCl2 / Pnna (52) / materials id 568848](https://mdr.nims.go.jp/datasets/81b53d9f-323d-452c-8030-42f7b3f37488)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  64</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 = 367.498300     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 = 367.498300     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 Ga Cl   1.0     7.0643293199999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4171054299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4529741000000005 Ga Cl   8  16Direct   0.7500000000000000  0.0000000000000000  0.8196600900000000   0.2500000000000000  0.5000000000000000  0.3196600900000000   0.8378536700000000  0.7500000000000000  0.2500000000000000   0.1621463300000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.1803399100000000   0.6621463300000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.6803399100000000   0.3378536700000000  0.7500000000000000  0.7500000000000000   0.3323356800000000  0.3169790300000000  0.4481164400000000   0.4982218200000000  0.5418417800000002  0.1874377100000000   0.6676643200000000  0.6830209700000001  0.5518835600000001   0.3323356800000000  0.1830209700000000  0.0518835600000000   0.0017781800000000  0.0418417800000000  0.3125622900000000   0.6676643200000000  0.8169790299999999  0.9481164399999999   0.8323356800000000  0.3169790300000000  0.5518835600000001   0.9982218200000000  0.5418417800000002  0.8125622900000000   0.1676643200000000  0.6830209700000001  0.4481164400000000   0.0017781800000000  0.4581582200000000  0.1874377100000000   0.4982218200000000  0.9581582199999999  0.3125622900000000   0.8323356800000000  0.1830209700000000  0.9481164399999999   0.1676643200000000  0.8169790299999999  0.0518835600000000   0.9982218200000000  0.9581582199999999  0.6874377100000000   0.5017781800000001  0.4581582200000000  0.8125622900000000   0.5017781800000001  0.0418417800000000  0.6874377100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     2     2 0.000 0.000 0.000