# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70c9654a-9b54-4a46-a0f7-aefc40c1024c/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 Na4Al3Ge3IO12 / P-43n (218) / materials id 23651](https://mdr.nims.go.jp/datasets/e7da9ae7-7fb2-4159-9bc9-a2664e63b428)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   6</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   2</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 Al Ge I   1.0     9.1959656800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1959656800000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1959656800000005 O Na Al Ge I  24   8   6   6   2Direct   0.6459390300000001  0.9349145000000000  0.6465489400000000   0.6459390300000001  0.0650855000000000  0.3534510600000000   0.9349145000000000  0.6465489400000000  0.6459390300000001   0.0650855000000000  0.6465489400000000  0.3540609700000000   0.6465489400000000  0.6459390300000001  0.9349145000000000   0.3534510600000000  0.3540609700000000  0.9349145000000000   0.8540609700000000  0.8534510600000000  0.4349145000000000   0.8540609700000000  0.1465489400000000  0.5650855000000000   0.1459390300000000  0.8534510600000000  0.5650855000000000   0.1465489400000000  0.5650855000000000  0.8540609700000000   0.5650855000000000  0.1459390300000000  0.8534510600000000   0.5650855000000000  0.8540609700000000  0.1465489400000000   0.8534510600000000  0.4349145000000000  0.8540609700000000   0.4349145000000000  0.8540609700000000  0.8534510600000000   0.8534510600000000  0.5650855000000000  0.1459390300000000   0.1465489400000000  0.4349145000000000  0.1459390300000000   0.4349145000000000  0.1459390300000000  0.1465489400000000   0.3534510600000000  0.6459390300000001  0.0650855000000000   0.6465489400000000  0.3540609700000000  0.0650855000000000   0.9349145000000000  0.3534510600000000  0.3540609700000000   0.0650855000000000  0.3534510600000000  0.6459390300000001   0.3540609700000000  0.0650855000000000  0.6465489400000000   0.1459390300000000  0.1465489400000000  0.4349145000000000   0.3540609700000000  0.9349145000000000  0.3534510600000000   0.1915870400000000  0.1915870400000000  0.1915870400000000   0.3084129600000000  0.6915870399999999  0.3084129600000000   0.3084129600000000  0.3084129600000000  0.6915870399999999   0.6915870399999999  0.3084129600000000  0.3084129600000000   0.8084129600000001  0.8084129600000001  0.1915870400000000   0.1915870400000000  0.8084129600000001  0.8084129600000001   0.8084129600000001  0.1915870400000000  0.8084129600000001   0.6915870399999999  0.6915870399999999  0.6915870399999999   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000