# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bdcb5a1a-bbc1-4fe6-a9ba-04d67dcfd021/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 Ba3(GaS3)2 / C2/c (15) / materials id 29302](https://mdr.nims.go.jp/datasets/e9acc165-e540-4382-be90-135e44405525)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 S Ga Ba   1.0     9.0154462899999999    0.0000000000000000    0.0082030500000000     0.0000000000000000   14.3623810499999998    0.0000000000000000    -0.2659436700000000    0.0000000000000000    8.9754282300000003 S Ga Ba  24   8  12Direct   0.7245341800000000  0.1919178800000000  0.1683624100000000   0.2754658200000000  0.1919178800000000  0.3316375900000000   0.2754658200000000  0.8080821200000000  0.8316375900000000   0.7245341800000000  0.8080821200000000  0.6683624100000001   0.3205725600000000  0.0470402800000000  0.6686888100000000   0.6794274400000000  0.0470402800000000  0.8313111900000000   0.6794274400000000  0.9529597200000000  0.3313111900000000   0.3205725600000000  0.9529597200000000  0.1686888100000000   0.5634859500000000  0.3586702600000000  0.4543255600000000   0.4365140500000000  0.3586702600000000  0.0456744400000000   0.5634859500000000  0.6413297400000000  0.9543255600000000   0.4365140500000000  0.6413297400000000  0.5456744400000000   0.2245341800000000  0.6919178800000000  0.1683624100000000   0.7754658200000000  0.6919178800000000  0.3316375900000000   0.7754658200000000  0.3080821200000000  0.8316375900000000   0.2245341800000000  0.3080821200000000  0.6683624100000001   0.8205725600000000  0.5470402800000000  0.6686888100000000   0.1794274400000000  0.5470402800000000  0.8313111900000000   0.1794274400000000  0.4529597200000000  0.3313111900000000   0.8205725600000000  0.4529597200000000  0.1686888100000000   0.0634859500000000  0.8586702600000000  0.4543255600000000   0.9365140500000000  0.8586702600000000  0.0456744400000000   0.0634859500000000  0.1413297400000000  0.9543255600000000   0.9365140500000000  0.1413297400000000  0.5456744400000000   0.8177129300000000  0.8377415100000000  0.4293606200000000   0.1822870700000000  0.8377415100000000  0.0706393800000000   0.1822870700000000  0.1622584900000000  0.5706393800000000   0.8177129300000000  0.1622584900000000  0.9293606200000000   0.3177129300000000  0.3377415100000000  0.4293606200000000   0.6822870700000000  0.3377415100000000  0.0706393800000000   0.6822870700000000  0.6622584899999999  0.5706393800000000   0.3177129300000000  0.6622584899999999  0.9293606200000000   0.5000000000000000  0.4625214400000000  0.7500000000000000   0.5000000000000000  0.5374785600000000  0.2500000000000000   0.4051856900000000  0.1386764200000000  0.9912683300000000   0.5948143100000001  0.1386764200000000  0.5087316700000000   0.5948143100000001  0.8613235800000000  0.0087316700000000   0.4051856900000000  0.8613235800000000  0.4912683300000000   0.0000000000000000  0.9625214400000000  0.7500000000000000   0.0000000000000000  0.0374785600000000  0.2500000000000000   0.9051856900000000  0.6386764200000000  0.9912683300000000   0.0948143100000000  0.6386764200000000  0.5087316700000000   0.0948143100000000  0.3613235800000000  0.0087316700000000   0.9051856900000000  0.3613235800000000  0.4912683300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1     2 0.000 0.000 0.000