# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d41ec49d-519d-421f-87e8-81a1322ebabe/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 NaIO3 / Pnma (62) / materials id 22989](https://mdr.nims.go.jp/datasets/770e4e47-9edc-4d39-aaf1-563c00b521c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 O Na I   1.0     6.3756862800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7772635000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8186141999999998 O Na I  12   4   4Direct   0.1606922100000000  0.4228061200000000  0.6377067199999999   0.3393077900000000  0.5771938800000000  0.1377067200000000   0.6606922100000000  0.0771938800000000  0.8622932800000001   0.8393077900000000  0.9228061200000000  0.3622932800000000   0.8393077900000000  0.5771938800000000  0.3622932800000000   0.6606922100000000  0.4228061200000000  0.8622932800000001   0.3393077900000000  0.9228061200000000  0.1377067200000000   0.1606922100000000  0.0771938800000000  0.6377067199999999   0.1025212800000000  0.2500000000000000  0.2130823100000000   0.3974787200000000  0.7500000000000000  0.7130823100000000   0.6025212799999999  0.2500000000000000  0.2869176900000000   0.8974787200000000  0.7500000000000000  0.7869176900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0043404300000000  0.2500000000000000  0.5063818800000000   0.4956595700000000  0.7500000000000000  0.0063818800000000   0.5043404300000001  0.2500000000000000  0.9936181200000000   0.9956595700000000  0.7500000000000000  0.4936181200000000vasp-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     2     3 0.000 0.000 0.000