# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0132e8c-bf86-4be5-8d41-2f670945cc40/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 Nd(ClO4)3 / P6_3/m (176) / materials id 31067](https://mdr.nims.go.jp/datasets/acc9febe-103c-40e9-8d7b-bf0f672c399c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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.      NPAR = 4vasp-settings/POSCAR-unitcell O Cl Nd   1.0     9.3382136599999992    0.0000000200000000    0.0000000000000000    -4.6691068500000004    8.0871302499999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8053160300000002 O Cl Nd  24   6   2Direct   0.1948965700000000  0.9827793600000000  0.7500000000000000   0.2121171900000000  0.1948965700000000  0.2500000000000000   0.9827793600000000  0.7878828099999999  0.2500000000000000   0.0172206400000000  0.2121171900000000  0.7500000000000000   0.7878828099999999  0.8051034300000000  0.7500000000000000   0.8051034300000000  0.0172206400000000  0.2500000000000000   0.7430125599999999  0.1989475000000000  0.0474402700000000   0.5440650600000000  0.7430125599999999  0.5474402700000001   0.5294509600000000  0.9724605400000000  0.2500000000000000   0.5569904200000000  0.5294509600000000  0.7500000000000000   0.9724605400000000  0.4430095800000000  0.7500000000000000   0.0275394600000000  0.5569904200000000  0.2500000000000000   0.4430095800000000  0.4705490400000000  0.2500000000000000   0.4705490400000000  0.0275394600000000  0.7500000000000000   0.7430125599999999  0.1989475000000000  0.4525597300000000   0.5440650600000000  0.7430125599999999  0.9525597300000000   0.1989475000000000  0.4559349400000000  0.9525597300000000   0.8010524999999999  0.5440650600000000  0.4525597300000000   0.4559349400000000  0.2569874400000000  0.4525597300000000   0.2569874400000000  0.8010524999999999  0.9525597300000000   0.2569874400000000  0.8010524999999999  0.5474402700000001   0.4559349400000000  0.2569874400000000  0.0474402700000000   0.8010524999999999  0.5440650600000000  0.0474402700000000   0.1989475000000000  0.4559349400000000  0.5474402700000001   0.2934002900000000  0.9071837500000000  0.7500000000000000   0.3862165400000000  0.2934002900000000  0.2500000000000000   0.9071837500000000  0.6137834600000001  0.2500000000000000   0.0928162500000000  0.3862165400000000  0.7500000000000000   0.6137834600000001  0.7065997100000000  0.7500000000000000   0.7065997100000000  0.0928162500000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000vasp-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     3 0.000 0.000 0.000