# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9934ed4-ec88-4a1e-b719-1fc9b1b330fc/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 Na2Zn2O3 / P4_32_12 (96) / materials id 554845](https://mdr.nims.go.jp/datasets/4a099641-ad5d-45c5-aa91-d8ad5e71c76b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  48</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 O   1.0     6.1740291000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1740291000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3978470299999994 Na Zn O   8   8  12Direct   0.7463833799999999  0.5335118000000000  0.6450510199999999   0.9664882000000000  0.2463833800000000  0.3950510200000000   0.4664882000000000  0.2536166200000000  0.8549489800000000   0.2536166200000000  0.4664882000000000  0.1450510200000000   0.0335118000000000  0.7536166200000000  0.8950510200000000   0.7536166200000000  0.0335118000000000  0.1049489800000000   0.5335118000000000  0.7463833799999999  0.3549489800000000   0.2463833800000000  0.9664882000000000  0.6049489800000001   0.2565684500000000  0.4559367500000000  0.6146410099999999   0.0440632500000000  0.7565684500000001  0.3646410100000000   0.4559367500000000  0.2565684500000000  0.3853589900000000   0.7565684500000001  0.0440632500000000  0.6353589900000001   0.2434315500000000  0.9559367500000000  0.1353589900000000   0.5440632500000000  0.7434315499999999  0.8853589900000000   0.9559367500000000  0.2434315500000000  0.8646410099999999   0.7434315499999999  0.5440632500000000  0.1146410100000000   0.3230916700000000  0.6769083300000001  0.7500000000000000   0.2420417700000000  0.5140976500000001  0.4075150900000000   0.4859023500000000  0.7579582300000001  0.0924849100000000   0.7579582300000001  0.4859023500000000  0.9075150900000000   0.6769083300000001  0.3230916700000000  0.2500000000000000   0.9859023500000000  0.7420417699999999  0.1575150900000000   0.8230916699999999  0.8230916699999999  0.5000000000000000   0.5140976500000001  0.2420417700000000  0.5924849100000000   0.0140976500000000  0.2579582300000000  0.6575150900000000   0.2579582300000000  0.0140976500000000  0.3424849100000000   0.7420417699999999  0.9859023500000000  0.8424849100000000   0.1769083300000000  0.1769083300000000  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     3     3     2 0.000 0.000 0.000