# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/014bdd4e-a8f3-4c55-a094-bd49f651b2ff/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 K2CaH2S2O9 / P2_1/m (11) / materials id 23723](https://mdr.nims.go.jp/datasets/87dd69c4-60fa-46a4-b50a-8afd4f3a41b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  72</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>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Ca   1.0     6.2321776599999996    0.0000000000000000   -0.0083088700000000     0.0000000000000000    7.0808840300000000    0.0000000000000000    -2.3105052399999999    0.0000000000000000    9.5129242999999999 H O S K Ca   4  18   4   4   2Direct   0.4036087600000000  0.8640691600000000  0.7537844600000000   0.5963912400000000  0.3640691600000000  0.2462155400000000   0.5963912400000000  0.1359308400000000  0.2462155400000000   0.4036087600000000  0.6359308400000000  0.7537844600000000   0.5007535800000000  0.2500000000000000  0.2212201400000000   0.4992464200000000  0.7500000000000000  0.7787798600000000   0.3065098400000000  0.5820803500000000  0.0196076300000000   0.6934901600000001  0.0820803500000000  0.9803923700000000   0.6934901600000001  0.4179196500000000  0.9803923700000000   0.3065098400000000  0.9179196500000000  0.0196076300000000   0.9815272600000000  0.7500000000000000  0.8812184800000000   0.0184727400000000  0.2500000000000000  0.1187815200000000   0.9422318000000000  0.7500000000000000  0.4646537600000000   0.0577682000000000  0.2500000000000000  0.5353462400000000   0.5442979800000001  0.7500000000000000  0.4314756600000000   0.4557020200000000  0.2500000000000000  0.5685243400000000   0.7140969200000000  0.9186224100000000  0.2648469300000000   0.2859030800000000  0.4186224100000000  0.7351530700000000   0.2859030800000000  0.0813775900000000  0.7351530700000000   0.7140969200000000  0.5813775900000000  0.2648469300000000   0.0540394900000000  0.7500000000000000  0.1321647100000000   0.9459605100000000  0.2500000000000000  0.8678352900000000   0.2723235700000000  0.2500000000000000  0.6414144700000000   0.7276764300000000  0.7500000000000000  0.3585855300000000   0.8401275100000000  0.2500000000000000  0.9892892200000000   0.1598724900000000  0.7500000000000000  0.0107107800000000   0.1935746900000000  0.4918984100000000  0.3355258000000000   0.8064253100000001  0.9918984100000000  0.6644742000000000   0.8064253100000001  0.5081015900000000  0.6644742000000000   0.1935746900000000  0.0081015900000000  0.3355258000000000   0.3348517200000000  0.2500000000000000  0.9697247400000000   0.6651482799999999  0.7500000000000000  0.0302752600000000vasp-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     3     3     2 0.000 0.000 0.000