# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1c894b5a-5bcf-44a2-a137-26fb9f39f9b7/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 Na3CuO3 / Cmce (64) / materials id 28556](https://mdr.nims.go.jp/datasets/f225c21c-6c00-4439-9142-5f35007cc808)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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.      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0.4219456700000000   0.5000000000000000  0.8480660700000000  0.9219456699999999   0.5000000000000000  0.3279727300000000  0.4089011000000000   0.5000000000000000  0.1720272700000000  0.9089011000000000   0.5000000000000000  0.6720272700000001  0.5910989000000000   0.5000000000000000  0.8279727299999999  0.0910989000000000   0.5000000000000000  0.9989101700000000  0.5839667300000000   0.5000000000000000  0.5010898300000000  0.0839667300000000   0.5000000000000000  0.0010898300000000  0.4160332700000000   0.5000000000000000  0.4989101700000000  0.9160332700000000vasp-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     2     2     1 0.000 0.000 0.000