# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84db63a1-80ac-411a-a911-2328d8d0678e/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 Ba(SbS2)2 / P2_1/c (14) / materials id 28129](https://mdr.nims.go.jp/datasets/015f02f2-e94d-4877-a14a-3cc8b1d0fe7d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</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 = 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/POSCAR-unitcell S Sb Ba   1.0     8.7859634900000003    0.0000000000000000   -0.0479793100000000     0.0000000000000000    8.2155566400000009    0.0000000000000000    -3.7403516099999998    0.0000000000000000   19.9019784599999987 S Sb Ba  32  16   8Direct   0.8483608800000000  0.1489590000000000  0.5337721300000000   0.1516391200000000  0.6489590000000001  0.9662278700000000   0.1516391200000000  0.8510409999999999  0.4662278700000000   0.8483608800000000  0.3510410000000000  0.0337721300000000   0.9952300400000000  0.8374680600000000  0.6497764699999999   0.0047699600000000  0.3374680600000000  0.8502235300000001   0.0047699600000000  0.1625319400000000  0.3502235300000000   0.9952300400000000  0.6625319400000000  0.1497764700000000   0.7560616500000000  0.6738703800000000  0.7725059900000000   0.2439383500000000  0.1738703800000000  0.7274940100000000   0.2439383500000000  0.3261296200000000  0.2274940100000000   0.7560616500000000  0.8261296200000000  0.2725059900000000   0.5780377200000000  0.3390764300000000  0.8493606600000000   0.4219622800000000  0.8390764300000000  0.6506393400000000   0.4219622800000000  0.6609235700000000  0.1506393400000000   0.5780377200000000  0.1609235700000000  0.3493606600000000   0.2680804200000000  0.6542127600000001  0.7837475500000000   0.7319195800000000  0.1542127600000000  0.7162524500000000   0.7319195800000000  0.3457872400000000  0.2162524500000000   0.2680804200000000  0.8457872399999999  0.2837475500000000   0.8687288800000000  0.4901562900000000  0.4255586700000000   0.1312711200000000  0.9901562900000001  0.0744413300000000   0.1312711200000000  0.5098437099999999  0.5744413300000000   0.8687288800000000  0.0098437100000000  0.9255586700000000   0.4541710700000000  0.2985360100000000  0.0579347100000000   0.5458289300000000  0.7985360100000000  0.4420652900000000   0.5458289300000000  0.7014639899999999  0.9420652899999999   0.4541710700000000  0.2014639900000000  0.5579347100000001   0.2858818700000000  0.0516644500000000  0.9163708200000000   0.7141181300000000  0.5516644500000000  0.5836291800000000   0.7141181300000000  0.9483355500000000  0.0836291800000000   0.2858818700000000  0.4483355500000000  0.4163708200000000   0.6588381200000000  0.0003918400000000  0.6115405000000000   0.3411618800000000  0.5003918400000000  0.8884595000000000   0.3411618800000000  0.9996081600000000  0.3884595000000000   0.6588381200000000  0.4996081600000000  0.1115405000000000   0.0845908000000000  0.2955510200000000  0.4725761300000000   0.9154092000000000  0.7955510200000000  0.0274238700000000   0.9154092000000000  0.7044489800000000  0.5274238700000000   0.0845908000000000  0.2044489800000000  0.9725761300000000   0.6398174999999999  0.3411501400000000  0.4906841800000000   0.3601825000000000  0.8411501400000000  0.0093158200000000   0.3601825000000000  0.6588498600000000  0.5093158200000000   0.6398174999999999  0.1588498600000000  0.9906841800000000   0.1967198800000000  0.0239378700000000  0.6194897800000000   0.8032801199999999  0.5239378700000000  0.8805102200000000   0.8032801199999999  0.9760621300000000  0.3805102200000000   0.1967198800000000  0.4760621300000000  0.1194897800000000   0.9801430000000000  0.0510637900000000  0.2022700300000000   0.0198570000000000  0.5510637899999999  0.2977299700000000   0.0198570000000000  0.9489362099999999  0.7977299700000000   0.9801430000000000  0.4489362100000000  0.7022700300000000   0.4785764700000000  0.4511682400000000  0.6924359400000000   0.5214235300000001  0.9511682400000000  0.8075640600000000   0.5214235300000001  0.5488317600000000  0.3075640600000000   0.4785764700000000  0.0488317600000000  0.1924359400000000vasp-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     1 0.000 0.000 0.000