# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b9cf582-0c04-4d21-9f15-22f461c72806/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 Na2ZnSiO4 / Pna2_1 (33) / materials id 17709](https://mdr.nims.go.jp/datasets/46870376-1da4-4010-9b2b-d0d3ee642255)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 O Na Si Zn   1.0    10.8776931700000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2610082299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0872093899999999 O Na Si Zn  16   8   4   4Direct   0.4472191600000000  0.2658146800000000  0.9706641600000000   0.5527808400000001  0.7341853199999999  0.4706641600000000   0.9472191599999999  0.2341853200000000  0.9706641600000000   0.0527808400000000  0.7658146800000000  0.4706641600000000   0.3297563800000000  0.7183279200000000  0.3037533900000000   0.6702436199999999  0.2816720800000000  0.8037533900000000   0.8297563800000000  0.7816720800000000  0.3037533900000000   0.1702436200000000  0.2183279200000000  0.8037533900000000   0.6092025500000000  0.8887094000000000  0.0234684000000000   0.3907974500000000  0.1112906000000000  0.5234683999999998   0.1092025500000000  0.6112906000000000  0.0234684000000000   0.1460617700000000  0.1625153000000000  0.1880902200000000   0.3539382300000000  0.6625152999999999  0.6880902200000000   0.6460617700000000  0.3374847000000000  0.1880902200000000   0.8539382300000000  0.8374847000000000  0.6880902200000000   0.8907974500000000  0.3887094000000000  0.5234683999999998   0.5907316700000000  0.2494813700000000  0.4983455500000000   0.6577116300000000  0.7122556500000000  0.7450780299999999   0.8422883700000000  0.2122556500000000  0.2450780300000000   0.1577116300000000  0.7877443500000000  0.7450780299999999   0.4092683300000000  0.7505186300000000  0.9983455500000000   0.0907316700000000  0.2505186300000000  0.4983455500000000   0.9092683300000000  0.7494813700000000  0.9983455500000000   0.3422883700000000  0.2877443500000000  0.2450780300000000   0.5945028800000001  0.1986798400000000  0.9961162099999999   0.0945028800000000  0.3013201600000000  0.9961162099999999   0.4054971200000000  0.8013201599999999  0.4961162100000000   0.9054971200000000  0.6986798400000001  0.4961162100000000   0.6563019299999999  0.7028956500000000  0.2474840700000000   0.3436980700000000  0.2971043500000000  0.7474840700000001   0.1563019300000000  0.7971043500000000  0.2474840700000000   0.8436980700000000  0.2028956500000000  0.7474840700000001vasp-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     4     3 0.000 0.000 0.000