# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa58a8a0-c8ee-450e-9fa8-75acb40808d1/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 NaPrTiNbO6F / P4_122 (91) / materials id 42897](https://mdr.nims.go.jp/datasets/bd15301c-6116-41a9-91d5-eb155fd14ce9)

## 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>  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>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 O Pr Ti   1.0     7.3139541000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3139541000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3963142200000007 F Na Nb O Pr Ti   4   4   4  24   4   4Direct   0.7385222300000001  0.2614777700000000  0.1250000000000000   0.2614777700000000  0.7385222300000001  0.6250000000000000   0.2614777700000000  0.2614777700000000  0.8750000000000000   0.7385222300000001  0.7385222300000001  0.3750000000000000   0.7182262800000000  0.5000000000000000  0.2500000000000000   0.2817737200000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.2817737200000000  0.0000000000000000   0.5000000000000000  0.7182262800000000  0.5000000000000000   0.5000000000000000  0.7579093900000000  0.0000000000000000   0.7579093900000000  0.5000000000000000  0.7500000000000000   0.2420906100000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2420906100000000  0.5000000000000000   0.0530666500000000  0.4412942300000000  0.3825116200000000   0.2275189500000000  0.2480016800000000  0.1785162700000000   0.0394991900000000  0.0394991900000000  0.3750000000000000   0.5587057700000000  0.9469333500000000  0.8674883799999999   0.0394991900000000  0.9605008100000000  0.1250000000000000   0.9605008100000000  0.9605008100000000  0.8750000000000000   0.7724810500000000  0.7519983200000000  0.6785162700000000   0.2480016800000000  0.7724810500000000  0.9285162700000000   0.7519983200000000  0.7724810500000000  0.0714837300000000   0.2275189500000000  0.7519983200000000  0.3214837300000000   0.9469333500000000  0.5587057700000000  0.8825116200000001   0.5612616699999999  0.5612616699999999  0.8750000000000000   0.0530666500000000  0.5587057700000000  0.1174883800000000   0.5612616699999999  0.4387383300000000  0.6250000000000000   0.9469333500000000  0.4412942300000000  0.6174883799999999   0.4387383300000000  0.4387383300000000  0.3750000000000000   0.2480016800000000  0.2275189500000000  0.5714837300000000   0.7724810500000000  0.2480016800000000  0.8214837300000000   0.7519983200000000  0.2275189500000000  0.4285162700000000   0.4412942300000000  0.0530666500000000  0.3674883800000000   0.9605008100000000  0.0394991900000000  0.6250000000000000   0.5587057700000000  0.0530666500000000  0.6325116200000001   0.4412942300000000  0.9469333500000000  0.1325116200000000   0.4387383300000000  0.5612616699999999  0.1250000000000000   0.2700469100000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7299530900000000  0.5000000000000000   0.7299530900000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2700469100000000  0.0000000000000000   0.0000000000000000  0.2358389400000000  0.5000000000000000   0.7641610599999999  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7641610599999999  0.0000000000000000   0.2358389400000000  0.0000000000000000  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     3     3     2 0.000 0.000 0.000