# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1034c406-8adb-44e6-af93-42f733e71183/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 NaNdTiNbO6F / P4_122 (91) / materials id 43134](https://mdr.nims.go.jp/datasets/da939ffc-cde5-4f42-9f8b-1c5ed0123629)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 F Na Nb Nd O Ti   1.0     7.2980847500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2980847500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3686945900000005 F Na Nb Nd O Ti   4   4   4   4  24   4Direct   0.7408478700000001  0.2591521300000000  0.6250000000000000   0.2591521300000000  0.7408478700000001  0.1250000000000000   0.2591521300000000  0.2591521300000000  0.3750000000000000   0.7408478700000001  0.7408478700000001  0.8750000000000000   0.5000000000000000  0.7209322200000000  0.0000000000000000   0.5000000000000000  0.2790677800000000  0.5000000000000000   0.7209322200000000  0.5000000000000000  0.7500000000000000   0.2790677800000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7584824400000000  0.5000000000000000   0.2415175600000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.2415175600000000  0.0000000000000000   0.7584824400000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.7298774699999999  0.0000000000000000   0.2701225300000000  0.0000000000000000  0.2500000000000000   0.7298774699999999  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2701225300000000  0.5000000000000000   0.5573646500000000  0.9482423400000000  0.3672300600000000   0.7520311700000000  0.7735399100000000  0.5722727599999999   0.9609207100000000  0.9609207100000000  0.3750000000000000   0.0390792900000000  0.0390792900000000  0.8750000000000000   0.0517576600000000  0.4426353500000000  0.8827699400000000   0.0390792900000000  0.9609207100000000  0.6250000000000000   0.2264600900000000  0.2479688300000000  0.6777272400000001   0.2264600900000000  0.7520311700000000  0.8222727599999999   0.2479688300000000  0.2264600900000000  0.0722727600000000   0.4426353500000000  0.0517576600000000  0.8672300600000000   0.4386318100000000  0.4386318100000000  0.8750000000000000   0.4426353500000000  0.9482423400000000  0.6327699400000000   0.5613681900000000  0.4386318100000000  0.1250000000000000   0.5613681900000000  0.5613681900000000  0.3750000000000000   0.5573646500000000  0.0517576600000000  0.1327699400000000   0.7735399100000000  0.7520311700000000  0.1777272400000000   0.7520311700000000  0.2264600900000000  0.9277272400000000   0.7735399100000000  0.2479688300000000  0.3222727600000000   0.9482423400000000  0.5573646500000000  0.3827699400000000   0.9609207100000000  0.0390792900000000  0.1250000000000000   0.9482423400000000  0.4426353500000000  0.1172300600000000   0.0517576600000000  0.5573646500000000  0.6172300600000000   0.2479688300000000  0.7735399100000000  0.4277272400000000   0.4386318100000000  0.5613681900000000  0.6250000000000000   0.7643971800000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2356028200000000  0.0000000000000000   0.2356028200000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7643971800000000  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     3     3     2 0.000 0.000 0.000