# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18e50bf0-3feb-4e37-8923-ec5d619c92da/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 Sm5AgSe8 / I-4 (82) / materials id 38805](https://mdr.nims.go.jp/datasets/82c5c644-32b9-4542-821f-b56fb8ce0390)

## 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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Se Sm   1.0     8.6440490800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6440490800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7750355300000003 Ag Se Sm   2  16  10Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4296953400000000  0.1809188600000000  0.5441665300000000   0.6799457400000000  0.4223260400000000  0.8129073400000000   0.1809188600000000  0.5703046600000000  0.4558334700000000   0.3200542600000000  0.5776739600000000  0.8129073400000000   0.0776739600000000  0.1799457400000000  0.6870926600000000   0.9223260400000000  0.8200542600000000  0.6870926600000000   0.8190811400000000  0.4296953400000000  0.4558334700000000   0.5703046600000000  0.8190811400000000  0.5441665300000000   0.9296953400000000  0.6809188600000000  0.0441665300000000   0.1799457400000000  0.9223260400000000  0.3129073400000000   0.6809188600000000  0.0703046600000000  0.9558334700000000   0.8200542600000000  0.0776739600000000  0.3129073400000000   0.5776739600000000  0.6799457400000000  0.1870926600000000   0.4223260400000000  0.3200542600000000  0.1870926600000000   0.3190811400000000  0.9296953400000000  0.9558334700000000   0.0703046600000000  0.3190811400000000  0.0441665300000000   0.6285539800000000  0.7516453100000000  0.8682136200000000   0.2516453100000000  0.8714460200000000  0.6317863800000000   0.8714460200000000  0.7483546900000000  0.3682136200000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2483546900000000  0.6285539800000000  0.1317863800000000   0.1285539800000000  0.2516453100000000  0.3682136200000000   0.7516453100000000  0.3714460200000000  0.1317863800000000   0.3714460200000000  0.2483546900000000  0.8682136200000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7483546900000000  0.1285539800000000  0.6317863800000000vasp-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