# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b977bd4-d08d-4cae-bf35-4593f35dfe52/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 La5AgS8 / I-4 (82) / materials id 37478](https://mdr.nims.go.jp/datasets/ac3ad437-3076-44e0-800e-0a378ccaa044)

## 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>  40</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  64</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 Ag La S   1.0     8.5397648999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5397648999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6562307799999996 Ag La S   2  10  16Direct   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.1311484100000000  0.2497102800000000  0.3825300100000000   0.7502897200000000  0.1311484100000000  0.6174699900000000   0.3688515900000000  0.2502897200000000  0.8825300100000000   0.7497102800000000  0.3688515900000000  0.1174699900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6311484100000000  0.7497102800000000  0.8825300100000000   0.2502897200000000  0.6311484100000000  0.1174699900000000   0.8688515900000000  0.7502897200000000  0.3825300100000000   0.2497102800000000  0.8688515900000000  0.6174699900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5797923700000001  0.8202978900000000  0.5637828899999999   0.1797616400000000  0.9307718600000000  0.2929854500000000   0.8202978900000000  0.4202076300000000  0.4362171100000000   0.4202076300000000  0.1797021100000000  0.5637828899999999   0.3202383600000000  0.5692281400000000  0.7929854500000000   0.9307718600000000  0.8202383600000001  0.7070145500000000   0.0692281400000000  0.1797616400000000  0.7070145500000000   0.1797021100000000  0.5797923700000001  0.4362171100000000   0.0797923700000000  0.3202978900000000  0.0637828900000000   0.6797616399999999  0.4307718600000000  0.7929854500000000   0.3202978900000000  0.9202076299999999  0.9362171100000000   0.9202076299999999  0.6797021100000000  0.0637828900000000   0.8202383600000001  0.0692281400000000  0.2929854500000000   0.4307718600000000  0.3202383600000000  0.2070145500000000   0.5692281400000000  0.6797616399999999  0.2070145500000000   0.6797021100000000  0.0797923700000000  0.9362171100000000vasp-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