# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c9a17e8-55b8-4018-bca2-444e39de437b/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 K2HI2ClO6 / Pca2_1 (29) / materials id 733853](https://mdr.nims.go.jp/datasets/e131361b-8a10-43ce-aef6-0b8c866fd703)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 K H I Cl O   1.0    14.8901327899999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4797299300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6192400599999992 K H I Cl O   8   4   8   4  24Direct   0.0162042500000000  0.0200151800000000  0.2410161300000000   0.9837957500000000  0.9799848200000000  0.7410161300000000   0.4837957500000000  0.0200151800000000  0.7410161300000000   0.5162042499999999  0.9799848200000000  0.2410161300000000   0.7658900399999999  0.4493722900000000  0.7483340300000000   0.2341099600000000  0.5506277100000000  0.2483340300000000   0.7341099600000001  0.4493722900000000  0.2483340300000000   0.2658900400000000  0.5506277100000000  0.7483340300000000   0.1112611300000000  0.2757042800000000  0.9801606100000000   0.8887388700000000  0.7242957200000000  0.4801606100000000   0.3887388700000000  0.2757042800000000  0.4801606100000000   0.6112611299999999  0.7242957200000000  0.9801606100000000   0.2812213300000000  0.0503460900000000  0.0058742300000000   0.7187786700000001  0.9496539100000000  0.5058742300000000   0.2187786700000000  0.0503460900000000  0.5058742300000000   0.7812213299999999  0.9496539100000000  0.0058742300000000   0.9663702000000000  0.4958735800000000  0.0002792700000000   0.0336298000000000  0.5041264200000000  0.5002792700000001   0.5336297999999999  0.4958735800000000  0.5002792700000001   0.4663702000000000  0.5041264200000000  0.0002792700000000   0.8749865300000000  0.2269655300000000  0.4694700200000000   0.1250134700000000  0.7730344700000000  0.9694700200000000   0.6250134700000001  0.2269655300000000  0.9694700200000000   0.3749865300000000  0.7730344700000000  0.4694700200000000   0.2103666000000000  0.2816019800000000  0.9930834600000000   0.7896334000000000  0.7183980200000000  0.4930834600000000   0.2896334000000000  0.2816019800000000  0.4930834600000000   0.7103666000000000  0.7183980200000000  0.9930834600000000   0.3870537700000000  0.1842544600000000  0.0586705900000000   0.6129462299999999  0.8157455400000000  0.5586705900000000   0.1129462300000000  0.1842544600000000  0.5586705900000000   0.8870537700000000  0.8157455400000000  0.0586705900000000   0.3007831400000000  0.0073904100000000  0.8003935900000000   0.6992168599999999  0.9926095900000000  0.3003935900000000   0.1992168600000000  0.0073904100000000  0.3003935900000000   0.8007831400000001  0.9926095900000000  0.8003935900000000   0.0413536200000000  0.2559949900000000  0.9693538600000000   0.9586463800000000  0.7440050100000000  0.4693538600000000   0.4586463800000000  0.2559949900000000  0.4693538600000000   0.5413536200000000  0.7440050100000000  0.9693538600000000   0.8692130700000000  0.3342920700000000  0.0399311800000000   0.1307869300000000  0.6657079299999999  0.5399311800000000   0.6307869300000000  0.3342920700000000  0.5399311800000000   0.3692130700000000  0.6657079299999999  0.0399311800000000   0.9487002700000000  0.5458029000000000  0.7956330100000000   0.0512997300000000  0.4541971000000000  0.2956330100000000   0.5512997300000000  0.5458029000000000  0.2956330100000000   0.4487002700000000  0.4541971000000000  0.7956330100000000vasp-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