# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2293008a-d096-4857-bdc2-35e4a2443593/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 Na4SiSe4 / Pnma (62) / materials id 30931](https://mdr.nims.go.jp/datasets/8e9a9435-6f02-42a5-8438-a66352ddef74)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>  64</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 = 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/POSCAR-unitcell Na Si Se   1.0    14.1321022200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1884864000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1168464699999996 Na Si Se  16   4  16Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.4490152500000000  0.7500000000000000  0.4942171500000000   0.0509847500000000  0.2500000000000000  0.9942171500000000   0.5509847500000000  0.2500000000000000  0.5057828500000000   0.9490152500000000  0.7500000000000000  0.0057828500000000   0.2658225500000000  0.0512077400000000  0.3559628400000000   0.2341774500000000  0.9487922600000001  0.8559628400000000   0.7341774500000000  0.5512077399999999  0.6440371600000000   0.7658225500000000  0.4487922600000000  0.1440371600000000   0.7341774500000000  0.9487922600000001  0.6440371600000000   0.7658225500000000  0.0512077400000000  0.1440371600000000   0.2658225500000000  0.4487922600000000  0.3559628400000000   0.2341774500000000  0.5512077399999999  0.8559628400000000   0.1654471000000000  0.7500000000000000  0.2710855400000000   0.3345529000000000  0.2500000000000000  0.7710855400000001   0.8345529000000000  0.2500000000000000  0.7289144599999999   0.6654471000000000  0.7500000000000000  0.2289144600000000   0.0934653700000000  0.5482258200000000  0.1503793400000000   0.4065346300000000  0.4517741800000000  0.6503793400000000   0.9065346300000000  0.0482258200000000  0.8496206600000000   0.5934653700000000  0.9517741800000000  0.3496206600000000   0.9065346300000000  0.4517741800000000  0.8496206600000000   0.5934653700000000  0.5482258200000000  0.3496206600000000   0.0934653700000000  0.9517741800000000  0.1503793400000000   0.4065346300000000  0.0482258200000000  0.6503793400000000   0.3198037800000000  0.7500000000000000  0.1708846700000000   0.1801962200000000  0.2500000000000000  0.6708846700000000   0.6801962200000000  0.2500000000000000  0.8291153300000000   0.8198037800000000  0.7500000000000000  0.3291153300000000   0.1419682600000000  0.7500000000000000  0.5885536000000000   0.3580317400000000  0.2500000000000000  0.0885536000000000   0.8580317399999999  0.2500000000000000  0.4114464000000000   0.6419682600000001  0.7500000000000000  0.9114464000000000vasp-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     1     2     3 0.000 0.000 0.000