# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/927ae53d-37b3-456e-a42d-9ac9a782630a/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 Na2TiF6 / P321 (150) / materials id 556024](https://mdr.nims.go.jp/datasets/aa8660d9-2ef0-4232-836e-5a37e41eb6b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ti F   1.0     9.2154009600000002    0.0000000000000000    0.0000000000000000    -4.6077004600000002    7.9807713299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1296604600000002 Na Ti F   6   3  18Direct   0.6264437199999999  0.0000000000000000  0.0000000000000000   0.3735562800000000  0.3735562800000000  0.0000000000000000   0.2909393700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2909393700000000  0.5000000000000000   0.7090606300000000  0.7090606300000000  0.5000000000000000   0.0000000000000000  0.6264437199999999  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.5017591300000002   0.3333333300000000  0.6666666700000000  0.4982408700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4735524900000000  0.2489476500000000  0.2929985400000000   0.1926209200000000  0.1090421600000000  0.7914634800000000   0.4499856900000000  0.5914921200000001  0.2890451500000000   0.2489476500000000  0.4735524900000000  0.7070014600000001   0.1415064600000000  0.5500143100000000  0.2890451500000000   0.8073790800000000  0.9164212200000000  0.2085365200000000   0.0835787800000000  0.8909578400000000  0.2085365200000000   0.9164212200000000  0.8073790800000000  0.7914634800000000   0.1090421600000000  0.1926209200000000  0.2085365200000000   0.2246048300000000  0.7510523500000000  0.7070014600000001   0.8909578400000000  0.0835787800000000  0.7914634800000000   0.5914921200000001  0.4499856900000000  0.7109548500000000   0.4085078800000000  0.8584935400000000  0.2890451500000000   0.7753951700000000  0.5264475100000000  0.2929985400000000   0.5500143100000000  0.1415064600000000  0.7109548500000000   0.8584935400000000  0.4085078800000000  0.7109548500000000   0.7510523500000000  0.2246048300000000  0.2929985400000000   0.5264475100000000  0.7753951700000000  0.7070014600000001vasp-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     4 0.000 0.000 0.000