# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/afe4b69d-b30c-4698-ad8f-3282aac17b7a/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 Na3IO / P6_3/mmc (194) / materials id 769398](https://mdr.nims.go.jp/datasets/b436f18d-3b98-454f-b131-d6859e7934ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na I O   1.0     6.7092324200000002    0.0000000000000000    0.0000000000000000    -3.3546162200000000    5.8103657200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.3811483899999999 Na I O  18   6   6Direct   0.1657224000000000  0.3314448100000000  0.0793401300000000   0.1657224000000000  0.3314448100000000  0.4206598700000000   0.0555856100000000  0.5277928100000000  0.2500000000000000   0.1657224000000000  0.8342776000000001  0.4206598700000000   0.1657224000000000  0.8342776000000001  0.0793401300000000   0.4722071900000000  0.5277928100000000  0.2500000000000000   0.4722071900000000  0.9444143900000000  0.2500000000000000   0.3314448100000000  0.1657224000000000  0.9206598700000000   0.3314448100000000  0.1657224000000000  0.5793401300000001   0.6685551900000000  0.8342776000000001  0.0793401300000000   0.6685551900000000  0.8342776000000001  0.4206598700000000   0.5277928100000000  0.0555856100000000  0.7500000000000000   0.5277928100000000  0.4722071900000000  0.7500000000000000   0.8342776000000001  0.1657224000000000  0.9206598700000000   0.8342776000000001  0.1657224000000000  0.5793401300000001   0.9444143900000000  0.4722071900000000  0.7500000000000000   0.8342776000000001  0.6685551900000000  0.9206598700000000   0.8342776000000001  0.6685551900000000  0.5793401300000001   0.3333333300000000  0.6666666700000000  0.8993956200000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.6006043800000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.3993956200000000   0.6666666700000000  0.3333333300000000  0.1006043800000000   0.3333333300000000  0.6666666700000000  0.1496781900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.3503218100000000   0.6666666700000000  0.3333333300000000  0.6496781899999999   0.6666666700000000  0.3333333300000000  0.8503218100000001vasp-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