# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4143cecf-c2f0-4f04-92c6-c2191704895c/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 Ga2Sn2S5 / Pna2_1 (33) / materials id 14280](https://mdr.nims.go.jp/datasets/483d9ee4-bf7b-45a9-9d61-b7fbb3a9bd8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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 Sn   1.0    12.3166793099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1888578299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7519762500000002 S Ga Sn  20   8   8Direct   0.6688159900000000  0.4542062200000000  0.9667943300000000   0.3311840100000000  0.5457937800000000  0.4667943300000000   0.1688159900000000  0.0457937800000000  0.9667943300000000   0.8311840100000000  0.9542062200000000  0.4667943300000000   0.2260920000000000  0.5102267000000000  0.8075574500000000   0.7739080000000000  0.4897733000000000  0.3075574500000000   0.7260920000000000  0.9897733000000000  0.8075574500000000   0.2739080000000000  0.0102267000000000  0.3075574500000000   0.5613607400000000  0.1332901100000000  0.5340043300000000   0.4386392600000000  0.8667098900000000  0.0340043300000000   0.0613607400000000  0.3667098900000000  0.5340043300000000   0.9386392600000000  0.6332901100000000  0.0340043300000000   0.5021040400000000  0.6348841599999999  0.7236015700000000   0.4978959600000000  0.3651158400000000  0.2236015700000000   0.0021040400000000  0.8651158400000000  0.7236015700000000   0.9978959600000000  0.1348841600000000  0.2236015700000000   0.7115239300000000  0.9858649100000000  0.1350948700000000   0.2884760700000000  0.0141350900000000  0.6350948700000000   0.2115239300000000  0.5141350900000000  0.1350948700000000   0.7884760700000000  0.4858649100000000  0.6350948700000000   0.7656187999999999  0.6338653800000000  0.1141228100000000   0.2343812000000000  0.3661346200000000  0.6141228100000000   0.2656188000000000  0.8661346200000000  0.1141228100000000   0.7343812000000001  0.1338653800000000  0.6141228100000000   0.8196486000000001  0.1398297600000000  0.2837379400000000   0.1803514000000000  0.8601702400000000  0.7837379400000000   0.3196486000000000  0.3601702400000000  0.2837379400000000   0.6803513999999999  0.6398297600000000  0.7837379400000000   0.5497997000000000  0.5477114000000001  0.4759475400000000   0.4502003000000000  0.4522886000000000  0.9759475399999999   0.0497997000000000  0.9522886000000000  0.4759475400000000   0.9502003000000000  0.0477114000000000  0.9759475399999999   0.0179226600000000  0.5546129700000000  0.2595391200000000   0.9820773400000000  0.4453870300000000  0.7595391200000000   0.5179226600000000  0.9453870300000000  0.2595391200000000   0.4820773400000000  0.0546129700000000  0.7595391200000000vasp-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     3     2 0.000 0.000 0.000