# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6d07d98-2cd9-4194-90df-a77b65042a9a/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 NaBi2AuO5 / P4/mbm (127) / materials id 557498](https://mdr.nims.go.jp/datasets/92e913be-c108-4288-88ab-ac33f8b3a5eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 Na Bi Au O   1.0    12.3504992799999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3504992799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5682291700000000 Na Bi Au O   4   8   4  20Direct   0.3010127400000000  0.8010127400000000  0.5000000000000000   0.1989872600000000  0.3010127400000000  0.5000000000000000   0.6989872600000000  0.1989872600000000  0.5000000000000000   0.8010127400000000  0.6989872600000000  0.5000000000000000   0.2693737100000000  0.5490313600000001  0.0000000000000000   0.0490313600000000  0.7693737100000000  0.0000000000000000   0.4509686400000000  0.2693737100000000  0.0000000000000000   0.7693737100000000  0.9509686400000000  0.0000000000000000   0.7306262900000000  0.4509686400000000  0.0000000000000000   0.2306262900000000  0.0490313600000000  0.0000000000000000   0.5490313600000001  0.7306262900000000  0.0000000000000000   0.9509686400000000  0.2306262900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6610044800000000  0.0039120300000000  0.5000000000000000   0.2126124000000000  0.7126124000000000  0.0000000000000000   0.6160457600000000  0.6136893000000000  0.5000000000000000   0.8839542400000000  0.1136893000000000  0.5000000000000000   0.4960879700000000  0.8389955200000000  0.5000000000000000   0.9960879700000000  0.6610044800000000  0.5000000000000000   0.6136893000000000  0.3839542400000000  0.5000000000000000   0.3389955200000000  0.9960879700000000  0.5000000000000000   0.1610044800000000  0.4960879700000000  0.5000000000000000   0.7126124000000000  0.7873876000000000  0.0000000000000000   0.7873876000000000  0.2873876000000000  0.0000000000000000   0.0039120300000000  0.3389955200000000  0.5000000000000000   0.1136893000000000  0.1160457600000000  0.5000000000000000   0.1160457600000000  0.8863107000000000  0.5000000000000000   0.8863107000000000  0.8839542400000000  0.5000000000000000   0.3863107000000000  0.6160457600000000  0.5000000000000000   0.2873876000000000  0.2126124000000000  0.0000000000000000   0.3839542400000000  0.3863107000000000  0.5000000000000000   0.8389955200000000  0.5039120300000000  0.5000000000000000   0.5039120300000000  0.1610044800000000  0.5000000000000000vasp-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     6 0.000 0.000 0.000