# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d7af1f0-aafe-4388-901f-fe825401a5cf/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 K3IO5 / P4/ncc (130) / materials id 540618](https://mdr.nims.go.jp/datasets/705b1c6a-c4bb-4e88-9db5-ffd786740a0e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <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>  80</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 I K O   1.0     6.2694775399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.2694775399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4751899799999997 I K O   4  12  20Direct   0.5000000000000000  0.0000000000000000  0.1286769500000000   0.0000000000000000  0.5000000000000000  0.3713230500000000   0.0000000000000000  0.5000000000000000  0.8713230500000000   0.5000000000000000  0.0000000000000000  0.6286769500000000   0.5000000000000000  0.0000000000000000  0.3925315200000000   0.0000000000000000  0.5000000000000000  0.1074684800000000   0.0000000000000000  0.5000000000000000  0.6074684800000000   0.5000000000000000  0.0000000000000000  0.8925315200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2388342700000000   0.0000000000000000  0.5000000000000000  0.2611657300000000   0.0000000000000000  0.5000000000000000  0.7611657300000000   0.5000000000000000  0.0000000000000000  0.7388342700000000   0.7054824300000000  0.2056252200000000  0.1057098100000000   0.2943747800000000  0.2054824300000000  0.1057098100000000   0.7056252199999999  0.7945175700000000  0.1057098100000000   0.2054824300000000  0.2943747800000000  0.3942901900000000   0.7945175700000000  0.7056252199999999  0.3942901900000000   0.2945175700000000  0.7943747800000001  0.1057098100000000   0.2056252200000000  0.7054824300000000  0.3942901900000000   0.7943747800000001  0.2945175700000000  0.3942901900000000   0.7945175700000000  0.2943747800000000  0.8942901900000000   0.2056252200000000  0.2945175700000000  0.8942901900000000   0.7943747800000001  0.7054824300000000  0.8942901900000000   0.2945175700000000  0.2056252200000000  0.6057098100000000   0.7054824300000000  0.7943747800000001  0.6057098100000000   0.2054824300000000  0.7056252199999999  0.8942901900000000   0.2943747800000000  0.7945175700000000  0.6057098100000000   0.7056252199999999  0.2054824300000000  0.6057098100000000vasp-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     1 0.000 0.000 0.000