# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5fecc236-e97c-4b82-b4cb-b43e42762054/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 BaSnHgS4 / Ama2 (40) / materials id 555954](https://mdr.nims.go.jp/datasets/15e2957f-0311-422f-96af-727f0eec0b50)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 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 = 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 Ba Sn Hg S   1.0    10.8473025100000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7807995099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6046460299999996 Ba Sn Hg S   4   4   4  16Direct   0.5000000000000000  0.0000000000000000  0.9493692800000000   0.0000000000000000  0.0000000000000000  0.9493692800000000   0.5000000000000000  0.5000000000000000  0.4493692800000000   0.0000000000000000  0.5000000000000000  0.4493692800000000   0.7500000000000000  0.2132542000000000  0.4629596000000000   0.2500000000000000  0.7867458000000001  0.4629596000000000   0.7500000000000000  0.7132541999999999  0.9629596000000000   0.2500000000000000  0.2867458000000000  0.9629596000000000   0.7500000000000000  0.8319370300000000  0.5031054900000000   0.2500000000000000  0.1680629700000000  0.5031054900000000   0.7500000000000000  0.3319370300000000  0.0031054900000000   0.2500000000000000  0.6680629700000000  0.0031054900000000   0.5788847800000000  0.7355881700000000  0.7312265200000000   0.4211152200000000  0.2644118300000000  0.7312265200000000   0.7500000000000000  0.0532683000000000  0.7067264000000000   0.2500000000000000  0.9467317000000000  0.7067264000000000   0.9211152200000000  0.7355881700000000  0.7312265200000000   0.0788847800000000  0.2644118300000000  0.7312265200000000   0.7500000000000000  0.9066760400000000  0.1557861800000000   0.2500000000000000  0.0933239600000000  0.1557861800000000   0.5788847800000000  0.2355881700000000  0.2312265200000000   0.4211152200000000  0.7644118300000000  0.2312265200000000   0.7500000000000000  0.5532683000000000  0.2067264000000000   0.2500000000000000  0.4467317000000000  0.2067264000000000   0.9211152200000000  0.2355881700000000  0.2312265200000000   0.0788847800000000  0.7644118300000000  0.2312265200000000   0.7500000000000000  0.4066760400000000  0.6557861800000000   0.2500000000000000  0.5933239600000000  0.6557861800000000vasp-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     2     2     3 0.000 0.000 0.000