# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4068d50-17fc-4b84-ade9-db0dc385e0ae/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 LuAgS2 / Ima2 (46) / materials id 676410](https://mdr.nims.go.jp/datasets/a28703b9-521b-4269-86f0-559e8626958b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  36</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 = 387.224500     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 Lu Ag S   1.0     5.2097382000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8079077699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2717140599999999 Lu Ag S   4   4   8Direct   0.2500000000000000  0.3714730700000000  0.7162662700000000   0.2500000000000000  0.1285269300000000  0.2162662700000000   0.7500000000000000  0.8714730700000000  0.2162662700000000   0.7500000000000000  0.6285269300000000  0.7162662700000000   0.7500000000000000  0.3230855700000000  0.2921011300000000   0.7500000000000000  0.1769144300000000  0.7921011300000000   0.2500000000000000  0.8230855699999999  0.7921011300000000   0.2500000000000000  0.6769144300000001  0.2921011300000000   0.2500000000000000  0.1477299800000000  0.7217776900000000   0.7500000000000000  0.0977002400000000  0.2508557900000000   0.2500000000000000  0.3522700200000000  0.2217776900000000   0.2500000000000000  0.9022997600000000  0.2508557900000000   0.7500000000000000  0.6477299800000000  0.2217776900000000   0.2500000000000000  0.5977002400000000  0.7508557900000000   0.7500000000000000  0.8522700200000000  0.7217776900000000   0.7500000000000000  0.4022997600000000  0.7508557900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     4     2     4 0.000 0.000 0.000