# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b17b3057-9d92-4d37-a89c-085407ea9d9a/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 K3ZnH5 / I4/mcm (140) / materials id 643270](https://mdr.nims.go.jp/datasets/ef6dedfc-5635-431a-93c4-0a8b3347ebb6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 Zn H   1.0     7.3786514099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3786514099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0358303899999992 K Zn H  12   4  20Direct   0.3213218300000000  0.1786781700000000  0.5000000000000000   0.1786781700000000  0.3213218300000000  0.0000000000000000   0.3213218300000000  0.8213218300000000  0.0000000000000000   0.6786781700000000  0.1786781700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.8213218300000000  0.6786781700000000  0.0000000000000000   0.6786781700000000  0.8213218300000000  0.5000000000000000   0.8213218300000000  0.3213218300000000  0.5000000000000000   0.1786781700000000  0.6786781700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.8732389600000000  0.6267610400000000  0.3384262800000000   0.1267610400000000  0.3732389600000000  0.3384262800000000   0.3732389600000000  0.8732389600000000  0.3384262800000000   0.6267610400000000  0.1267610400000000  0.3384262800000000   0.6267610400000000  0.8732389600000000  0.1615737200000000   0.3732389600000000  0.1267610400000000  0.1615737200000000   0.1267610400000000  0.6267610400000000  0.1615737200000000   0.8732389600000000  0.3732389600000000  0.1615737200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3732389600000000  0.1267610400000000  0.8384262800000000   0.6267610400000000  0.8732389600000000  0.8384262800000000   0.8732389600000000  0.3732389600000000  0.8384262800000000   0.1267610400000000  0.6267610400000000  0.8384262800000000   0.1267610400000000  0.3732389600000000  0.6615737200000000   0.8732389600000000  0.6267610400000000  0.6615737200000000   0.6267610400000000  0.1267610400000000  0.6615737200000000   0.3732389600000000  0.8732389600000000  0.6615737200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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