# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d919ed5c-4a40-4c72-b445-8fa8f31ea825/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 AsSe / P2_1/c (14) / materials id 542570](https://mdr.nims.go.jp/datasets/7a8a9fc2-59f4-43b6-81f5-e3c8d4431ac2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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/POSCAR-unitcell As Se   1.0     6.6156614899999999    0.0000000000000000    0.0654279400000000     0.0000000000000000   13.9188545999999995    0.0000000000000000    -3.9480585300000000    0.0000000000000000    8.7805268200000004 As Se  16  16Direct   0.3484344700000000  0.0161967000000000  0.1010518900000000   0.6515655300000001  0.5161967000000001  0.3989481100000000   0.6515655300000001  0.9838033000000000  0.8989481100000000   0.3484344700000000  0.4838033000000000  0.6010518899999999   0.5628004700000000  0.8623530100000000  0.4365500000000000   0.4371995300000000  0.3623530100000000  0.0634500000000000   0.4371995300000000  0.1376469900000000  0.5634500000000000   0.5628004700000000  0.6376469900000000  0.9365500000000000   0.1407147200000000  0.8687755400000000  0.3281963200000000   0.8592852800000000  0.3687755400000000  0.1718036800000000   0.8592852800000000  0.1312244600000000  0.6718036800000000   0.1407147200000000  0.6312244600000000  0.8281963200000000   0.3319588900000000  0.8377722700000000  0.0274826400000000   0.6680411100000000  0.3377722700000000  0.4725173600000000   0.6680411100000000  0.1622277300000000  0.9725173600000000   0.3319588900000000  0.6622277300000000  0.5274826400000000   0.6519669600000000  0.0115920800000000  0.3495720500000000   0.3480330400000000  0.5115920800000000  0.1504279500000000   0.3480330400000000  0.9884079200000000  0.6504279500000000   0.6519669600000000  0.4884079200000000  0.8495720500000000   0.0764637500000000  0.0243213100000000  0.2082145500000000   0.9235362499999999  0.5243213099999999  0.2917854500000000   0.9235362499999999  0.9756786900000000  0.7917854500000000   0.0764637500000000  0.4756786900000000  0.7082145500000000   0.6194625400000000  0.7683349100000000  0.2440971600000000   0.3805374600000000  0.2683349100000000  0.2559028400000000   0.3805374600000000  0.2316650900000000  0.7559028400000000   0.6194625400000000  0.7316650900000000  0.7440971599999999   0.0409715700000000  0.7814278900000000  0.0941421800000000   0.9590284300000000  0.2814278900000000  0.4058578200000000   0.9590284300000000  0.2185721100000000  0.9058578200000000   0.0409715700000000  0.7185721100000000  0.5941421800000000vasp-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     3     1     2 0.000 0.000 0.000