# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/746eda86-eea9-4ff5-a31e-258d53124176/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 Na2Ge2Se5 / Cmcm (63) / materials id 18619](https://mdr.nims.go.jp/datasets/11ae8129-49a8-4430-a678-0ceab1754bd2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  80</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 = 403.382200     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 Ge Se   1.0    13.3976158499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3610180700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9458252199999997 Na Ge Se  16  16  40Direct   0.1786533700000000  0.2428323800000000  0.7500000000000000   0.8213466300000000  0.7571676200000000  0.2500000000000000   0.8213466300000000  0.2428323800000000  0.7500000000000000   0.1786533700000000  0.7571676200000000  0.2500000000000000   0.6432757099999999  0.5000000000000000  0.5000000000000000   0.3567242900000000  0.5000000000000000  0.0000000000000000   0.3567242900000000  0.5000000000000000  0.5000000000000000   0.6432757099999999  0.5000000000000000  0.0000000000000000   0.6786533699999999  0.7428323800000001  0.7500000000000000   0.3213466300000000  0.2571676200000000  0.2500000000000000   0.3213466300000000  0.7428323800000001  0.7500000000000000   0.6786533699999999  0.2571676200000000  0.2500000000000000   0.1432757100000000  0.0000000000000000  0.5000000000000000   0.8567242900000001  0.0000000000000000  0.0000000000000000   0.8567242900000001  0.0000000000000000  0.5000000000000000   0.1432757100000000  0.0000000000000000  0.0000000000000000   0.1385008500000000  0.5403320800000000  0.7500000000000000   0.8614991500000000  0.4596679200000000  0.2500000000000000   0.8614991500000000  0.5403320800000000  0.7500000000000000   0.1385008500000000  0.4596679200000000  0.2500000000000000   0.0000000000000000  0.7414749100000000  0.9232021400000000   0.0000000000000000  0.2585250900000000  0.4232021400000000   0.0000000000000000  0.7414749100000000  0.5767978600000000   0.0000000000000000  0.2585250900000000  0.0767978600000000   0.6385008500000000  0.0403320800000000  0.7500000000000000   0.3614991500000000  0.9596679200000000  0.2500000000000000   0.3614991500000000  0.0403320800000000  0.7500000000000000   0.6385008500000000  0.9596679200000000  0.2500000000000000   0.5000000000000000  0.2414749100000000  0.9232021400000000   0.5000000000000000  0.7585250900000000  0.4232021400000000   0.5000000000000000  0.2414749100000000  0.5767978600000000   0.5000000000000000  0.7585250900000000  0.0767978600000000   0.2832992100000000  0.5518195299999999  0.2500000000000000   0.7167007900000000  0.4481804700000000  0.7500000000000000   0.7167007900000000  0.5518195299999999  0.2500000000000000   0.2832992100000000  0.4481804700000000  0.7500000000000000   0.0000000000000000  0.8437612200000000  0.0918668600000000   0.0000000000000000  0.1562387800000000  0.5918668600000000   0.0000000000000000  0.8437612200000000  0.4081331400000000   0.0000000000000000  0.1562387800000000  0.9081331400000000   0.0000000000000000  0.8474258700000000  0.7500000000000000   0.0000000000000000  0.1525741300000000  0.2500000000000000   0.8519319200000000  0.3572630900000000  0.0711250000000000   0.1480680800000000  0.6427369100000000  0.5711250000000000   0.1480680800000000  0.3572630900000000  0.4288750000000000   0.8519319200000000  0.6427369100000000  0.9288750000000000   0.1480680800000000  0.6427369100000000  0.9288750000000000   0.8519319200000000  0.3572630900000000  0.4288750000000000   0.8519319200000000  0.6427369100000000  0.5711250000000000   0.1480680800000000  0.3572630900000000  0.0711250000000000   0.0000000000000000  0.4305413000000000  0.7500000000000000   0.0000000000000000  0.5694587000000000  0.2500000000000000   0.7832992100000000  0.0518195300000000  0.2500000000000000   0.2167007900000000  0.9481804700000001  0.7500000000000000   0.2167007900000000  0.0518195300000000  0.2500000000000000   0.7832992100000000  0.9481804700000001  0.7500000000000000   0.5000000000000000  0.3437612200000000  0.0918668600000000   0.5000000000000000  0.6562387800000000  0.5918668600000000   0.5000000000000000  0.3437612200000000  0.4081331400000000   0.5000000000000000  0.6562387800000000  0.9081331400000000   0.5000000000000000  0.3474258700000000  0.7500000000000000   0.5000000000000000  0.6525741300000000  0.2500000000000000   0.3519319200000000  0.8572630900000000  0.0711250000000000   0.6480680800000000  0.1427369100000000  0.5711250000000000   0.6480680800000000  0.8572630900000000  0.4288750000000000   0.3519319200000000  0.1427369100000000  0.9288750000000000   0.6480680800000000  0.1427369100000000  0.9288750000000000   0.3519319200000000  0.8572630900000000  0.4288750000000000   0.3519319200000000  0.1427369100000000  0.5711250000000000   0.6480680800000000  0.8572630900000000  0.0711250000000000   0.5000000000000000  0.9305413000000000  0.7500000000000000   0.5000000000000000  0.0694587000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     2 0.000 0.000 0.000