# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17c1c0a6-d6c8-4de4-a8f0-d9ca98d0e7d9/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 Ga3Os / P4_2/mnm (136) / materials id 570844](https://mdr.nims.go.jp/datasets/9e65422d-80cc-4166-ba9c-b7c010502464)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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 Os   1.0     6.4693849300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4693849300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7389844999999999 Ga Os  12   4Direct   0.1556953200000000  0.8443046800000000  0.7345929200000000   0.1556953200000000  0.8443046800000000  0.2654070800000000   0.3443046800000000  0.3443046800000000  0.7654070800000000   0.6556953200000000  0.6556953200000000  0.7654070800000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.3443046800000000  0.3443046800000000  0.2345929200000000   0.8443046800000000  0.1556953200000000  0.7345929200000000   0.6556953200000000  0.6556953200000000  0.2345929200000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.8443046800000000  0.1556953200000000  0.2654070800000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3406178600000000  0.6593821399999999  0.0000000000000000   0.1593821400000000  0.1593821400000000  0.5000000000000000   0.6593821399999999  0.3406178600000000  0.0000000000000000   0.8406178600000001  0.8406178600000001  0.5000000000000000vasp-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     3     3 0.000 0.000 0.000