# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/010a30ae-a06c-44ab-ab3f-fae1c8d3187d/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 Sm5AgS8 / I-4 (82) / materials id 37923](https://mdr.nims.go.jp/datasets/a379ac6a-8f98-4190-b3b0-d02634892264)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  40</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Ag S Sm   1.0     8.3059883200000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3059883200000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4056348500000002 Ag S Sm   2  16  10Direct   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5703696200000000  0.6786888000000000  0.7051217000000001   0.3190960500000000  0.9217014800000000  0.4360954100000000   0.3213112000000000  0.5703696200000000  0.2948783000000000   0.1809039500000000  0.5782985199999999  0.9360954100000000   0.9217014800000000  0.6809039500000000  0.5639045899999999   0.5782985199999999  0.8190960500000000  0.0639045900000000   0.1786888000000000  0.9296303800000000  0.7948783000000000   0.4296303800000000  0.3213112000000000  0.7051217000000001   0.0703696200000000  0.1786888000000000  0.2051217000000000   0.8190960500000000  0.4217014800000000  0.9360954100000000   0.8213112000000000  0.0703696200000000  0.7948783000000000   0.6809039500000000  0.0782985200000000  0.4360954100000000   0.4217014800000000  0.1809039500000000  0.0639045900000000   0.0782985200000000  0.3190960500000000  0.5639045899999999   0.6786888000000000  0.4296303800000000  0.2948783000000000   0.9296303800000000  0.8213112000000000  0.2051217000000000   0.3696141100000000  0.2509370200000000  0.3820954700000000   0.7490629799999999  0.3696141100000000  0.6179045300000000   0.6303858900000000  0.7490629799999999  0.3820954700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2509370200000000  0.6303858900000000  0.6179045300000000   0.8696141100000000  0.7509370200000001  0.8820954700000000   0.2490629800000000  0.8696141100000000  0.1179045300000000   0.1303858900000000  0.2490629800000000  0.8820954700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7509370200000001  0.1303858900000000  0.1179045300000000vasp-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     2     2     2 0.000 0.000 0.000