# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/659c7f2d-3fdb-435c-a5ae-330620158916/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 Na2GeS3 / P2_1/c (14) / materials id 4068](https://mdr.nims.go.jp/datasets/f4769e0f-70a7-4af4-93d5-0c9a03767825)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na S Ge   1.0     6.7798229200000000    0.0000000000000000    0.0138236400000000     0.0000000000000000   15.3919382000000002    0.0000000000000000    -2.2825993699999998    0.0000000000000000    5.2728882099999996 Na S Ge   8  12   4Direct   0.5524866100000000  0.8319702099999999  0.0167055800000000   0.4475133900000000  0.1680297900000000  0.9832944200000000   0.5524866100000000  0.6680297900000001  0.5167055800000000   0.4475133900000000  0.3319702100000000  0.4832944200000000   0.7795452100000000  0.4711708800000000  0.1658875300000000   0.2204547900000000  0.9711708800000000  0.3341124700000000   0.2204547900000000  0.5288291199999999  0.8341124700000000   0.7795452100000000  0.0288291200000000  0.6658875300000000   0.3840821900000000  0.1449278000000000  0.4518784600000000   0.3840821900000000  0.3550722000000000  0.9518784600000000   0.6159178100000000  0.6449278000000001  0.0481215400000000   0.6159178100000000  0.8550721999999999  0.5481215400000000   0.8200877500000000  0.0656706000000000  0.1731834000000000   0.1799122500000000  0.5656706000000000  0.3268166000000000   0.1799122500000000  0.9343294000000000  0.8268166000000000   0.8200877500000000  0.4343294000000000  0.6731834000000000   0.9677563500000000  0.3070351100000000  0.1993335600000000   0.0322436500000000  0.8070351099999999  0.3006664400000000   0.0322436500000000  0.6929648900000001  0.8006664400000000   0.9677563500000000  0.1929648900000000  0.6993335600000000   0.0435913500000000  0.3293582100000000  0.8524080100000000   0.9564086500000000  0.8293582100000000  0.6475919900000000   0.9564086500000000  0.6706417900000000  0.1475919900000000   0.0435913500000000  0.1706417900000000  0.3524080100000000vasp-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     3     1     4 0.000 0.000 0.000