# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2270ee91-6e88-4fd8-8ab9-70dd3e8a2e13/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 SiAs / C2/m (12) / materials id 1863](https://mdr.nims.go.jp/datasets/e06cf951-440d-4e2b-a7e1-740aa9f486ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 Si As   1.0    15.8002750400000007    0.0000000000000000    0.6781868300000000     0.0000000000000000    3.6851698599999998    0.0000000000000000    -3.1025136500000001    0.0000000000000000    9.0711681700000000 Si As  12  12Direct   0.3694304500000000  0.5000000000000000  0.5845137300000001   0.1305695500000000  0.0000000000000000  0.4154862700000000   0.2607985200000000  0.5000000000000000  0.7060703100000000   0.2392014800000000  0.0000000000000000  0.2939296900000000   0.4326850500000000  0.0000000000000000  0.9089675500000000   0.0673149500000000  0.5000000000000000  0.0910324500000000   0.8694304500000000  0.0000000000000000  0.5845137300000001   0.6305695499999999  0.5000000000000000  0.4154862700000000   0.7607985200000000  0.0000000000000000  0.7060703100000000   0.7392014800000000  0.5000000000000000  0.2939296900000000   0.9326850500000000  0.5000000000000000  0.9089675500000000   0.5673149500000000  0.0000000000000000  0.0910324500000000   0.3467891500000000  0.5000000000000000  0.9528600700000001   0.1532108500000000  0.0000000000000000  0.0471399300000000   0.3387868700000000  0.5000000000000000  0.3274089300000000   0.1612131300000000  0.0000000000000000  0.6725910700000000   0.4648690700000000  0.0000000000000000  0.6778940800000000   0.0351309300000000  0.5000000000000000  0.3221059200000000   0.8467891500000000  0.0000000000000000  0.9528600700000001   0.6532108500000000  0.5000000000000000  0.0471399300000000   0.8387868700000000  0.0000000000000000  0.3274089300000000   0.6612131299999999  0.5000000000000000  0.6725910700000000   0.9648690700000000  0.5000000000000000  0.6778940800000000   0.5351309300000000  0.0000000000000000  0.3221059200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     5     2 0.000 0.000 0.000