# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13d4b5d6-fd1f-4a77-87dc-424257fe0ab7/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 Li4Ga3Si3ClO12 / P-43n (218) / materials id 554203](https://mdr.nims.go.jp/datasets/68ba668a-6122-4fa3-bdc3-7b590173f734)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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/POSCAR-unitcell Li Ga Si Cl O   1.0     8.4954061799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4954061799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4954061799999998 Li Ga Si Cl O   8   6   6   2  24Direct   0.8303595200000000  0.8303595200000000  0.1696404800000000   0.1696404800000000  0.1696404800000000  0.1696404800000000   0.6696404800000000  0.6696404800000000  0.6696404800000000   0.3303595200000000  0.6696404800000000  0.3303595200000000   0.3303595200000000  0.3303595200000000  0.6696404800000000   0.1696404800000000  0.8303595200000000  0.8303595200000000   0.8303595200000000  0.1696404800000000  0.8303595200000000   0.6696404800000000  0.3303595200000000  0.3303595200000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1015644300000000  0.6260879400000000  0.3551566400000000   0.3551566400000000  0.1015644300000000  0.6260879400000000   0.8984355700000000  0.6260879400000000  0.6448433600000000   0.3984355700000000  0.8551566400000000  0.8739120600000000   0.6260879400000000  0.6448433600000000  0.8984355700000000   0.3739120600000000  0.3551566400000000  0.8984355700000000   0.1448433600000000  0.8739120600000000  0.6015644300000000   0.3551566400000000  0.8984355700000000  0.3739120600000000   0.6448433600000000  0.1015644300000000  0.3739120600000000   0.8551566400000000  0.8739120600000000  0.3984355700000000   0.1260879400000000  0.3984355700000000  0.1448433600000000   0.1260879400000000  0.6015644300000000  0.8551566400000000   0.1448433600000000  0.1260879400000000  0.3984355700000000   0.8739120600000000  0.3984355700000000  0.8551566400000000   0.6448433600000000  0.8984355700000000  0.6260879400000000   0.3739120600000000  0.6448433600000000  0.1015644300000000   0.6260879400000000  0.3551566400000000  0.1015644300000000   0.8984355700000000  0.3739120600000000  0.3551566400000000   0.6015644300000000  0.1448433600000000  0.8739120600000000   0.1015644300000000  0.3739120600000000  0.6448433600000000   0.8551566400000000  0.1260879400000000  0.6015644300000000   0.6015644300000000  0.8551566400000000  0.1260879400000000   0.8739120600000000  0.6015644300000000  0.1448433600000000   0.3984355700000000  0.1448433600000000  0.1260879400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2 0.000 0.000 0.000