# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de45c15c-50cb-488a-9c68-b269e4868bc0/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 K3H(SO4)2 / C2/c (15) / materials id 23779](https://mdr.nims.go.jp/datasets/2bda1422-a3a8-4738-8a59-fe077ec48820)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 H O S K   1.0    14.7562859900000003    0.0000000000000000   -0.0758211000000000     0.0000000000000000    5.7370882300000003    0.0000000000000000    -2.2242845400000002    0.0000000000000000    9.5340699600000001 H O S K   4  32   8  12Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3453537500000000  0.9801672400000000  0.5963035600000000   0.1546462500000000  0.4801672400000000  0.9036964400000000   0.1546462500000000  0.5198327600000000  0.4036964400000000   0.3453537500000000  0.0198327600000000  0.0963035600000000   0.3717068200000000  0.5586929100000000  0.6081119200000000   0.1282931800000000  0.0586929100000000  0.8918880800000000   0.1282931800000000  0.9413070900000000  0.3918880800000000   0.3717068200000000  0.4413070900000000  0.1081119200000000   0.4899890400000000  0.1804819000000000  0.0594751600000000   0.0100109600000000  0.6804819000000000  0.4405248400000000   0.0100109600000000  0.3195181000000000  0.9405248400000000   0.4899890400000000  0.8195181000000000  0.5594751600000001   0.3465237900000000  0.2379810200000000  0.8827729400000000   0.1534762100000000  0.7379810200000000  0.6172270600000000   0.1534762100000000  0.2620189800000000  0.1172270600000000   0.3465237900000000  0.7620189800000000  0.3827729400000000   0.8453537500000000  0.4801672400000000  0.5963035600000000   0.6546462500000000  0.9801672400000000  0.9036964400000000   0.6546462500000000  0.0198327600000000  0.4036964400000000   0.8453537500000000  0.5198327600000000  0.0963035600000000   0.8717068200000000  0.0586929100000000  0.6081119200000000   0.6282931800000000  0.5586929100000000  0.8918880800000000   0.6282931800000000  0.4413070900000000  0.3918880800000000   0.8717068200000000  0.9413070900000000  0.1081119200000000   0.9899890400000000  0.6804819000000000  0.0594751600000000   0.5100109600000000  0.1804819000000000  0.4405248400000000   0.5100109600000000  0.8195181000000000  0.9405248400000000   0.9899890400000000  0.3195181000000000  0.5594751600000001   0.8465237900000000  0.7379810200000000  0.8827729400000000   0.6534762100000000  0.2379810200000000  0.6172270600000000   0.6534762100000000  0.7620189800000000  0.1172270600000000   0.8465237900000000  0.2620189800000000  0.3827729400000000   0.3836391200000000  0.7770723300000000  0.5362608500000000   0.1163608800000000  0.2770723300000000  0.9637391500000000   0.1163608800000000  0.7229276700000000  0.4637391500000000   0.3836391200000000  0.2229276700000000  0.0362608500000000   0.8836391200000000  0.2770723300000000  0.5362608500000000   0.6163608800000000  0.7770723300000000  0.9637391500000000   0.6163608800000000  0.2229276700000000  0.4637391500000000   0.8836391200000000  0.7229276700000000  0.0362608500000000   0.0000000000000000  0.2494307100000000  0.2500000000000000   0.0000000000000000  0.7505692900000001  0.7500000000000000   0.1910969400000000  0.7740582000000000  0.1520710100000000   0.3089030600000000  0.2740582000000000  0.3479289900000000   0.3089030600000000  0.7259418000000000  0.8479289900000000   0.1910969400000000  0.2259418000000000  0.6520710100000000   0.5000000000000000  0.7494307099999999  0.2500000000000000   0.5000000000000000  0.2505692900000000  0.7500000000000000   0.6910969400000000  0.2740582000000000  0.1520710100000000   0.8089030600000000  0.7740582000000000  0.3479289900000000   0.8089030600000000  0.2259418000000000  0.8479289900000000   0.6910969400000000  0.7259418000000000  0.6520710100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000