# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23e6a984-809a-4d32-9bf9-6598ad4a5299/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 GaCl3 / C2/m (12) / materials id 30952](https://mdr.nims.go.jp/datasets/cf338544-9f84-46d9-8d11-82e2a265c064)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Cl Ga   1.0    12.0408070400000007    0.0000000000000000    0.1620238600000000     0.0000000000000000    6.9077345200000000    0.0000000000000000    -4.1736942800000003    0.0000000000000000    5.8509887300000001 Cl Ga  12   4Direct   0.5000000000000000  0.2364478000000000  0.0000000000000000   0.5000000000000000  0.7635522000000000  0.0000000000000000   0.3008242000000000  0.0000000000000000  0.1630854100000000   0.1991758000000000  0.5000000000000000  0.8369145900000000   0.6876164800000000  0.5000000000000000  0.5633257000000000   0.8123835200000000  0.0000000000000000  0.4366743000000000   0.0000000000000000  0.7364478000000000  0.0000000000000000   0.0000000000000000  0.2635522000000000  0.0000000000000000   0.8008242000000000  0.5000000000000000  0.1630854100000000   0.6991758000000000  0.0000000000000000  0.8369145900000000   0.1876164800000000  0.0000000000000000  0.5633257000000000   0.3123835200000000  0.5000000000000000  0.4366743000000000   0.6581674399999999  0.0000000000000000  0.0878400200000000   0.8418325600000001  0.5000000000000000  0.9121599800000000   0.1581674400000000  0.5000000000000000  0.0878400200000000   0.3418325600000000  0.0000000000000000  0.9121599800000000vasp-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     2     3     3 0.000 0.000 0.000