# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c95f325-e4b1-4c70-9527-6a3e94451263/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 Al2BiS4 / P4/nnc (126) / materials id 557737](https://mdr.nims.go.jp/datasets/f3f8d09f-bd0b-473f-92ff-e7c59d102805)

## 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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 S   1.0     7.4611826700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4611826700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8799463700000008 Al Bi S   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   0.5000000000000000  0.5000000000000000  0.6319650700000000   0.0000000000000000  0.0000000000000000  0.8680349300000000   0.5000000000000000  0.5000000000000000  0.3680349300000000   0.0000000000000000  0.0000000000000000  0.1319650700000000   0.8347853199999999  0.3399187000000000  0.8751113900000000   0.6652146800000001  0.8399187000000000  0.3751113900000000   0.3399187000000000  0.8347853199999999  0.1248886100000000   0.8399187000000000  0.6652146800000001  0.6248886100000000   0.3347853200000000  0.1600813000000000  0.3751113900000000   0.1652146800000000  0.6600813000000000  0.8751113900000000   0.8399187000000000  0.3347853200000000  0.3751113900000000   0.6600813000000000  0.1652146800000000  0.1248886100000000   0.6652146800000001  0.1600813000000000  0.6248886100000000   0.1600813000000000  0.3347853200000000  0.6248886100000000   0.6600813000000000  0.8347853199999999  0.8751113900000000   0.3399187000000000  0.1652146800000000  0.8751113900000000   0.1600813000000000  0.6652146800000001  0.3751113900000000   0.1652146800000000  0.3399187000000000  0.1248886100000000   0.8347853199999999  0.6600813000000000  0.1248886100000000   0.3347853200000000  0.8399187000000000  0.6248886100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2 0.000 0.000 0.000