# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/28ba924f-c2f2-4e81-af63-7f8d109921aa/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 NaZnPO4 / P2_1/c (14) / materials id 558237](https://mdr.nims.go.jp/datasets/3140177a-7165-4fd1-ba67-061692829ec8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Zn P O   1.0     5.2248655700000004    0.0000000000000000    0.0004145000000000     0.0000000000000000   10.0291296600000006    0.0000000000000000    -5.1857788600000001    0.0000000000000000    7.3718364999999997 Na Zn P O   4   4   4  16Direct   0.1985579900000000  0.1181561600000000  0.4818918100000000   0.1985579900000000  0.3818438400000000  0.9818918100000000   0.8014420100000000  0.6181561600000001  0.0181081900000000   0.8014420100000000  0.8818438400000000  0.5181081900000000   0.6967782200000000  0.1684561800000000  0.9905938000000000   0.6967782200000000  0.3315438200000000  0.4905938000000000   0.3032217800000000  0.8315438200000000  0.0094062000000000   0.3032217800000000  0.6684561800000000  0.5094061999999999   0.4211970300000000  0.4006186300000000  0.7181804000000001   0.5788029700000000  0.9006186300000000  0.7818195999999999   0.4211970300000000  0.0993813700000000  0.2181804000000000   0.5788029700000000  0.5993813700000000  0.2818196000000000   0.1123148900000000  0.3728256300000000  0.6995424200000000   0.6951235300000000  0.3532885500000000  0.9121413300000000   0.5840874899999999  0.6741533100000000  0.4328362700000000   0.8876851100000001  0.8728256300000000  0.8004575800000000   0.8876851100000001  0.6271743700000000  0.3004575800000000   0.4159125100000000  0.1741533100000000  0.0671637300000000   0.4779924800000000  0.5516942000000000  0.7164475200000000   0.1123148900000000  0.1271743700000000  0.1995424200000000   0.6951235300000000  0.1467114500000000  0.4121413300000000   0.3048764700000000  0.8532885500000000  0.5878586700000000   0.4779924800000000  0.9483058000000000  0.2164475200000000   0.5840874899999999  0.8258466900000000  0.9328362700000000   0.5220075199999998  0.4483058000000000  0.2835524800000000   0.3048764700000000  0.6467114500000000  0.0878586700000000   0.5220075199999998  0.0516942000000000  0.7835524800000000   0.4159125100000000  0.3258466900000000  0.5671637300000000vasp-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     5     2     3 0.000 0.000 0.000