# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71111879-c648-4494-ad14-d7ae44163c79/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 Na2Ge2S5 / Cmcm (63) / materials id 18568](https://mdr.nims.go.jp/datasets/50fcbbe8-ab40-4378-85d3-e402f85ea1b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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>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 S Ge   1.0    12.7371212400000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8198190299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4834212900000008 Na S Ge  16  40  16Direct   0.1684658000000000  0.7502977399999999  0.2500000000000000   0.8315342000000000  0.2497022600000000  0.7500000000000000   0.1684658000000000  0.2497022600000000  0.7500000000000000   0.8315342000000000  0.7502977399999999  0.2500000000000000   0.6469698800000000  0.5000000000000000  0.5000000000000000   0.3530301200000000  0.5000000000000000  0.0000000000000000   0.3530301200000000  0.5000000000000000  0.5000000000000000   0.6469698800000000  0.5000000000000000  0.0000000000000000   0.6684658000000000  0.2502977400000000  0.2500000000000000   0.3315342000000000  0.7497022600000001  0.7500000000000000   0.6684658000000000  0.7497022600000001  0.7500000000000000   0.3315342000000000  0.2502977400000000  0.2500000000000000   0.1469698800000000  0.0000000000000000  0.5000000000000000   0.8530301200000000  0.0000000000000000  0.0000000000000000   0.8530301200000000  0.0000000000000000  0.5000000000000000   0.1469698800000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5610283800000000  0.2500000000000000   0.0000000000000000  0.4389716200000000  0.7500000000000000   0.1464790200000000  0.3544641800000000  0.0759191500000000   0.8535209800000000  0.6455358200000000  0.5759191500000000   0.1464790200000000  0.6455358200000000  0.9240808500000000   0.8535209800000000  0.3544641800000000  0.4240808500000000   0.8535209800000000  0.6455358200000000  0.9240808500000000   0.1464790200000000  0.3544641800000000  0.4240808500000000   0.8535209800000000  0.3544641800000000  0.0759191500000000   0.1464790200000000  0.6455358200000000  0.5759191500000000   0.0000000000000000  0.1536296400000000  0.2500000000000000   0.0000000000000000  0.8463703600000000  0.7500000000000000   0.0000000000000000  0.1575323800000000  0.9140005200000000   0.0000000000000000  0.8424676200000000  0.4140005200000000   0.0000000000000000  0.8424676200000000  0.0859994800000000   0.0000000000000000  0.1575323800000000  0.5859994800000000   0.2785165800000000  0.5505789500000000  0.2500000000000000   0.7214834200000000  0.4494210500000000  0.7500000000000000   0.2785165800000000  0.4494210500000000  0.7500000000000000   0.7214834200000000  0.5505789500000000  0.2500000000000000   0.5000000000000000  0.0610283800000000  0.2500000000000000   0.5000000000000000  0.9389716200000000  0.7500000000000000   0.6464790200000000  0.8544641800000000  0.0759191500000000   0.3535209800000000  0.1455358200000000  0.5759191500000000   0.6464790200000000  0.1455358200000000  0.9240808500000000   0.3535209800000000  0.8544641800000000  0.4240808500000000   0.3535209800000000  0.1455358200000000  0.9240808500000000   0.6464790200000000  0.8544641800000000  0.4240808500000000   0.3535209800000000  0.8544641800000000  0.0759191500000000   0.6464790200000000  0.1455358200000000  0.5759191500000000   0.5000000000000000  0.6536296400000000  0.2500000000000000   0.5000000000000000  0.3463703600000000  0.7500000000000000   0.5000000000000000  0.6575323800000000  0.9140005200000000   0.5000000000000000  0.3424676200000000  0.4140005200000000   0.5000000000000000  0.3424676200000000  0.0859994800000000   0.5000000000000000  0.6575323800000000  0.5859994800000000   0.7785165800000000  0.0505789500000000  0.2500000000000000   0.2214834200000000  0.9494210500000000  0.7500000000000000   0.7785165800000000  0.9494210500000000  0.7500000000000000   0.2214834200000000  0.0505789500000000  0.2500000000000000   0.8606977200000000  0.4568664400000000  0.2500000000000000   0.1393022800000000  0.5431335600000000  0.7500000000000000   0.8606977200000000  0.5431335600000000  0.7500000000000000   0.1393022800000000  0.4568664400000000  0.2500000000000000   0.0000000000000000  0.2568541700000000  0.4206441100000000   0.0000000000000000  0.7431458300000000  0.9206441100000000   0.0000000000000000  0.7431458300000000  0.5793558900000000   0.0000000000000000  0.2568541700000000  0.0793558900000000   0.3606977200000000  0.9568664400000000  0.2500000000000000   0.6393022800000000  0.0431335600000000  0.7500000000000000   0.3606977200000000  0.0431335600000000  0.7500000000000000   0.6393022800000000  0.9568664400000000  0.2500000000000000   0.5000000000000000  0.7568541700000000  0.4206441100000000   0.5000000000000000  0.2431458300000000  0.9206441100000000   0.5000000000000000  0.2431458300000000  0.5793558900000000   0.5000000000000000  0.7568541700000000  0.0793558900000000vasp-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     2     2     2 0.000 0.000 0.000