# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9128a9b8-3609-4cdf-9b86-845b4db7998c/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 LiGa5O8 / Pmna (53) / materials id 531523](https://mdr.nims.go.jp/datasets/6d157c1f-7118-4000-bd02-dc5e42d0a823)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <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>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ga Li O   1.0     5.8725276800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7724102200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1839132499999998 Ga Li O  10   2  16Direct   0.5000000000000000  0.2427570600000000  0.3841413700000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7295283900000000  0.2500000000000000   0.2500000000000000  0.2704716100000000  0.7500000000000000   0.5000000000000000  0.7572429400000000  0.6158586300000000   0.0000000000000000  0.2427570600000000  0.1158586300000000   0.7500000000000000  0.2704716100000000  0.7500000000000000   0.2500000000000000  0.7295283900000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7572429400000000  0.8841413700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0190681400000000  0.7567256000000000   0.7626563000000000  0.7586589600000000  0.4885947400000000   0.0000000000000000  0.5079861700000000  0.2459046400000000   0.2626563000000000  0.2413410400000000  0.9885947400000000   0.0000000000000000  0.4920138300000000  0.7540953600000000   0.7373437000000000  0.7586589600000000  0.0114052600000000   0.5000000000000000  0.9809318600000000  0.2432744000000000   0.2373437000000000  0.2413410400000000  0.5114052600000000   0.2626563000000000  0.7586589600000000  0.0114052600000000   0.0000000000000000  0.0190681400000000  0.7432744000000000   0.7626563000000000  0.2413410400000000  0.5114052600000000   0.5000000000000000  0.5079861700000000  0.2540953600000000   0.2373437000000000  0.7586589600000000  0.4885947400000000   0.5000000000000000  0.4920138300000000  0.7459046400000000   0.7373437000000000  0.2413410400000000  0.9885947400000000   0.0000000000000000  0.9809318600000000  0.2567256000000000vasp-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     3     3     2 0.000 0.000 0.000