# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8638e872-e4c8-4f8b-abae-81108535d934/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 Al2BiSe4 / P4/nnc (126) / materials id 571623](https://mdr.nims.go.jp/datasets/77a5944b-d20a-466c-bc8d-a95a8d4c0647)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 = 312.390000     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 = 312.390000     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 Al Bi Se   1.0     7.7316884600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7316884600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4260584499999993 Al Bi Se   8   4  16Direct   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.8735736500000000   0.5000000000000000  0.5000000000000000  0.6264263500000000   0.5000000000000000  0.5000000000000000  0.3735736500000000   0.0000000000000000  0.0000000000000000  0.1264263500000000   0.3382111500000000  0.1756581900000000  0.8752910100000000   0.3243418100000000  0.1617888500000000  0.3752910100000000   0.8382111500000000  0.3243418100000000  0.3752910100000000   0.6617888500000000  0.8243418100000000  0.8752910100000000   0.3243418100000000  0.8382111500000000  0.6247089900000000   0.1756581900000000  0.3382111500000000  0.1247089900000000   0.3382111500000000  0.8243418100000000  0.1247089900000000   0.8243418100000000  0.3382111500000000  0.8752910100000000   0.8243418100000000  0.6617888500000000  0.1247089900000000   0.6756581900000000  0.1617888500000000  0.6247089900000000   0.1756581900000000  0.6617888500000000  0.8752910100000000   0.6756581900000000  0.8382111500000000  0.3752910100000000   0.1617888500000000  0.6756581900000000  0.3752910100000000   0.8382111500000000  0.6756581900000000  0.6247089900000000   0.1617888500000000  0.3243418100000000  0.6247089900000000   0.6617888500000000  0.1756581900000000  0.1247089900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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     2     2     2 0.000 0.000 0.000