# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/46c622bb-677c-4f50-86a4-eedfc10f494d/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 / Pna2_1 (33) / materials id 17964](https://mdr.nims.go.jp/datasets/a0ec281b-d74f-4276-9f35-f962e58b1e1a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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    13.9305284399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1194395300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0741038599999992 Na Ge Se   8   8  20Direct   0.0676095900000000  0.9931079700000000  0.5014668700000000   0.9323904100000000  0.0068920300000000  0.0014668700000000   0.5676095900000000  0.5068920299999999  0.5014668700000000   0.4323904100000000  0.4931079700000000  0.0014668700000000   0.4651097600000000  0.0003976800000000  0.2494781800000000   0.5348902400000000  0.9996023200000000  0.7494781800000000   0.9651097600000000  0.4996023200000000  0.2494781800000000   0.0348902400000000  0.5003976800000001  0.7494781800000000   0.2087557300000000  0.5327464500000000  0.3911306100000000   0.7912442700000000  0.4672535500000000  0.8911306100000000   0.7087557300000000  0.9672535500000000  0.3911306100000000   0.2912442700000000  0.0327464500000000  0.8911306100000000   0.1546998600000000  0.0411265600000000  0.1996682000000000   0.8453001400000000  0.9588734400000000  0.6996682000000001   0.6546998600000000  0.4588734400000000  0.1996682000000000   0.3453001400000000  0.5411265599999999  0.6996682000000001   0.3422588700000000  0.3886071500000000  0.5010171700000000   0.6577411300000000  0.6113928500000000  0.0010171700000000   0.8422588700000000  0.1113928500000000  0.5010171700000000   0.1577411300000000  0.8886071500000000  0.0010171700000000   0.2861763700000000  0.9072179000000000  0.6853477400000000   0.7138236300000000  0.0927821000000000  0.1853477400000000   0.7861763700000000  0.5927821000000000  0.6853477400000000   0.2138236300000000  0.4072179000000000  0.1853477400000000   0.2392713300000000  0.4034411200000000  0.8540648500000000   0.7607286700000000  0.5965588800000000  0.3540648500000000   0.7392713300000000  0.0965588800000000  0.8540648500000000   0.2607286700000000  0.9034411200000000  0.3540648500000000   0.5041007600000000  0.4984056400000000  0.7508237600000001   0.4958992400000000  0.5015943600000000  0.2508237600000000   0.0041007600000000  0.0015943600000000  0.7508237600000001   0.9958992400000000  0.9984056400000000  0.2508237600000000   0.0628129000000000  0.4947233900000000  0.4842026500000000   0.9371871000000001  0.5052766100000000  0.9842026500000000   0.5628128999999999  0.0052766100000000  0.4842026500000000   0.4371871000000000  0.9947233900000000  0.9842026500000000vasp-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     3     2 0.000 0.000 0.000