# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/021183b0-0bd5-4652-8a21-9d18118a9e5f/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 Sm3SiAgS7 / P6_3 (173) / materials id 867929](https://mdr.nims.go.jp/datasets/93f2d74e-4c9a-4a27-a87a-6917bafc7c7b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  28</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 Sm Si Ag S   1.0    10.0507296999999998   -0.0000000100000000    0.0000000000000000    -5.0253648399999999    8.7041872599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6526378800000003 Sm Si Ag S   6   2   2  14Direct   0.1250056000000000  0.3596204400000000  0.2493466300000000   0.8749944000000001  0.6403795600000000  0.7493466300000000   0.6403795600000000  0.7653851600000000  0.2493466300000000   0.2346148400000000  0.8749944000000001  0.2493466300000000   0.7653851600000000  0.1250056000000000  0.7493466300000000   0.3596204400000000  0.2346148400000000  0.7493466300000000   0.3333333300000000  0.6666666700000000  0.6625924100000000   0.6666666700000000  0.3333333300000000  0.1625924100000000   0.0000000000000000  0.0000000000000000  0.2979799100000000   0.0000000000000000  0.0000000000000000  0.7979799100000000   0.3333333300000000  0.6666666700000000  0.0351964900000000   0.6666666700000000  0.3333333300000000  0.5351964900000000   0.4121128500000000  0.5222951900000000  0.5133851500000000   0.5878871500000000  0.4777048100000000  0.0133851500000000   0.4777048100000000  0.8898176799999999  0.5133851500000000   0.1101823200000000  0.5878871500000000  0.5133851500000000   0.8898176799999999  0.4121128500000000  0.0133851500000000   0.5222951900000000  0.1101823200000000  0.0133851500000000   0.0941988500000000  0.2715729400000000  0.7640382600000000   0.9058011500000001  0.7284270600000000  0.2640382600000000   0.7284270600000000  0.8226259000000000  0.7640382600000000   0.1773741000000000  0.9058011500000001  0.7640382600000000   0.8226259000000000  0.0941988500000000  0.2640382600000000   0.2715729400000000  0.1773741000000000  0.2640382600000000vasp-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     3 0.000 0.000 0.000