# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5994ae4b-7330-43f8-8c1d-7704809546ce/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 NaGaO2 / Pna2_1 (33) / materials id 3338](https://mdr.nims.go.jp/datasets/0e3ba52c-7ab5-4782-b451-da1a295f44fc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 = 520.000000     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 = 520.000000     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 O Na Ga   1.0     5.5319648099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1966600999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3111006300000003 O Na Ga   8   4   4Direct   0.4604275800000000  0.5891877200000000  0.1546165000000000   0.5395724200000001  0.4108122800000000  0.6546164999999999   0.0395724200000000  0.0891877200000000  0.6546164999999999   0.9604275799999999  0.9108122800000000  0.1546165000000000   0.8867138800000000  0.3370521400000000  0.0808463400000000   0.3867138800000000  0.1629478600000000  0.0808463400000000   0.6132861199999999  0.8370521399999999  0.5808463400000000   0.1132861200000000  0.6629478600000001  0.5808463400000000   0.0682941300000000  0.6223494800000000  0.0142562400000000   0.4317058700000000  0.1223494800000000  0.5142562399999999   0.9317058700000000  0.3776505200000000  0.5142562399999999   0.5682941300000000  0.8776505200000000  0.0142562400000000   0.0630290600000000  0.1261218000000000  0.9997809200000000   0.9369709400000000  0.8738782000000000  0.4997809200000000   0.4369709400000000  0.6261218000000000  0.4997809200000000   0.5630290600000001  0.3738782000000000  0.9997809200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     3     4 0.000 0.000 0.000