# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5143b709-9834-415f-88fb-70ad2be56063/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 Na2SeO4 / Fddd (70) / materials id 5141](https://mdr.nims.go.jp/datasets/060ea066-63e6-4a29-bdf5-37821e3c8993)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Se   1.0     6.1194677400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1633069099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6248452400000009 O Na Se  32  16   8Direct   0.0941203100000000  0.3493275700000000  0.6769685800000000   0.4058796900000000  0.3493275700000000  0.8230314200000000   0.1558796900000000  0.0993275700000000  0.4269685800000000   0.6558796900000000  0.4006724300000000  0.5730314200000000   0.8441203100000000  0.0993275700000000  0.5730314200000000   0.9058796900000000  0.6506724300000000  0.6769685800000000   0.5941203100000000  0.6506724300000000  0.8230314200000000   0.3441203100000000  0.4006724300000000  0.4269685800000000   0.0941203100000000  0.8493275700000000  0.1769685800000000   0.4058796900000000  0.8493275700000000  0.3230314200000000   0.1558796900000000  0.5993275700000000  0.9269685800000000   0.6558796900000000  0.9006724300000000  0.0730314200000000   0.8441203100000000  0.5993275700000000  0.0730314200000000   0.9058796900000000  0.1506724300000000  0.1769685800000000   0.5941203100000000  0.1506724300000000  0.3230314200000000   0.3441203100000000  0.9006724300000000  0.9269685800000000   0.5941203100000000  0.3493275700000000  0.1769685800000000   0.9058796900000000  0.3493275700000000  0.3230314200000000   0.6558796900000000  0.0993275700000000  0.9269685800000000   0.1558796900000000  0.4006724300000000  0.0730314200000000   0.3441203100000000  0.0993275700000000  0.0730314200000000   0.4058796900000000  0.6506724300000000  0.1769685800000000   0.0941203100000000  0.6506724300000000  0.3230314200000000   0.8441203100000000  0.4006724300000000  0.9269685800000000   0.5941203100000000  0.8493275700000000  0.6769685800000000   0.9058796900000000  0.8493275700000000  0.8230314200000000   0.6558796900000000  0.5993275700000000  0.4269685800000000   0.1558796900000000  0.9006724300000000  0.5730314200000000   0.3441203100000000  0.5993275700000000  0.5730314200000000   0.4058796900000000  0.1506724300000000  0.6769685800000000   0.0941203100000000  0.1506724300000000  0.8230314200000000   0.8441203100000000  0.9006724300000000  0.4269685800000000   0.0000000000000000  0.6850306200000000  0.5000000000000000   0.7500000000000000  0.4350306200000000  0.7500000000000000   0.0000000000000000  0.3149693800000000  0.5000000000000000   0.7500000000000000  0.0649693800000000  0.7500000000000000   0.0000000000000000  0.1850306200000000  0.0000000000000000   0.7500000000000000  0.9350306200000000  0.2500000000000000   0.0000000000000000  0.8149693800000000  0.0000000000000000   0.7500000000000000  0.5649693800000000  0.2500000000000000   0.5000000000000000  0.6850306200000000  0.0000000000000000   0.2500000000000000  0.4350306200000000  0.2500000000000000   0.5000000000000000  0.3149693800000000  0.0000000000000000   0.2500000000000000  0.0649693800000000  0.2500000000000000   0.5000000000000000  0.1850306200000000  0.5000000000000000   0.2500000000000000  0.9350306200000000  0.7500000000000000   0.5000000000000000  0.8149693800000000  0.5000000000000000   0.2500000000000000  0.5649693800000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  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     2     2 0.000 0.000 0.000