# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ad2e5e3-bd86-45c8-aaaa-42d61d1e714b/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 NaAuSe2 / P2_1/c (14) / materials id 29139](https://mdr.nims.go.jp/datasets/09fc5e1b-8b4e-4c21-94e3-384ec37dadb8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 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>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 Se Au   1.0     7.0340247600000003    0.0000000000000000   -0.0109413400000000     0.0000000000000000    8.3338634099999993    0.0000000000000000    -1.7942911100000001    0.0000000000000000    6.4523296500000002 Na Se Au   4   8   4Direct   0.2708623800000000  0.1331206800000000  0.9845741200000000   0.7291376199999999  0.6331206800000000  0.5154258800000000   0.7291376199999999  0.8668793200000000  0.0154258800000000   0.2708623800000000  0.3668793200000000  0.4845741200000000   0.9814723400000001  0.5786446199999999  0.2157501400000000   0.0185276600000000  0.0786446200000000  0.2842498600000000   0.0185276600000000  0.4213553800000000  0.7842498600000000   0.9814723400000001  0.9213553800000001  0.7157501399999999   0.4132398300000000  0.8341062400000000  0.2518422800000000   0.5867601700000000  0.3341062400000000  0.2481577200000000   0.5867601700000000  0.1658937600000000  0.7481577200000000   0.4132398300000000  0.6658937600000000  0.7518422800000000   0.2165560900000000  0.8686658800000000  0.5095363700000000   0.7834439100000000  0.3686658800000000  0.9904636300000000   0.7834439100000000  0.1313341200000000  0.4904636300000000   0.2165560900000000  0.6313341200000000  0.0095363700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     3 0.000 0.000 0.000