# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36a4d130-6610-4538-b0d6-d6cfac96ca4d/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 BaBiBS4 / C2/m (12) / materials id 861618](https://mdr.nims.go.jp/datasets/fa90d3b6-104b-4018-a0b5-7422065fccde)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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 = 414.198200     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 = 414.198200     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 Ba Bi B S   1.0    14.5805693499999993    0.0000000000000000   -0.0225065800000000     0.0000000000000000    6.1772856000000003    0.0000000000000000    -1.3766629800000001    0.0000000000000000    7.3990424800000003 Ba Bi B S   4   4   4  16Direct   0.1857969300000000  0.0000000000000000  0.6934986700000000   0.3142030700000000  0.5000000000000000  0.3065013300000000   0.6857969300000000  0.5000000000000000  0.6934986700000000   0.8142030700000000  0.0000000000000000  0.3065013300000000   0.0316874900000000  0.5000000000000000  0.2555656300000000   0.4683125100000000  0.0000000000000000  0.7444343700000000   0.5316874899999999  0.0000000000000000  0.2555656300000000   0.9683125100000000  0.5000000000000000  0.7444343700000000   0.1011077600000000  0.0000000000000000  0.1467854800000000   0.3988922400000000  0.5000000000000000  0.8532145200000000   0.6011077600000000  0.5000000000000000  0.1467854800000000   0.8988922400000000  0.0000000000000000  0.8532145200000000   0.0326972400000000  0.0000000000000000  0.3218499900000000   0.1355322800000000  0.2532838300000000  0.0605747700000000   0.1355322800000000  0.7467161700000000  0.0605747700000000   0.1484696200000000  0.5000000000000000  0.5549390100000000   0.3515303800000000  0.0000000000000000  0.4450609900000000   0.3644677200000000  0.7532838300000000  0.9394252300000000   0.3644677200000000  0.2467161700000000  0.9394252300000000   0.4673027600000000  0.5000000000000000  0.6781500100000000   0.5326972400000001  0.5000000000000000  0.3218499900000000   0.6355322800000001  0.7532838300000000  0.0605747700000000   0.6355322800000001  0.2467161700000000  0.0605747700000000   0.6484696200000000  0.0000000000000000  0.5549390100000000   0.8515303800000000  0.5000000000000000  0.4450609900000000   0.8644677199999999  0.2532838300000000  0.9394252300000000   0.8644677199999999  0.7467161700000000  0.9394252300000000   0.9673027600000000  0.0000000000000000  0.6781500100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     3 0.000 0.000 0.000