# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb31c5f6-78c2-4a8b-9382-e3be4874a11d/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 KAg5S3 / P-62c (190) / materials id 28468](https://mdr.nims.go.jp/datasets/869df87b-d43c-449a-aad4-3a89049e83c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  60</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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/POSCAR-unitcell S K Ag   1.0    12.9951842800000001    0.0000000000000000    0.0000000000000000    -6.4975921400000001   11.2541597299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8710169099999998 S K Ag  18   6  30Direct   0.7733527099999999  0.2214765700000000  0.7500000000000000   0.4481238500000000  0.2266472900000000  0.7500000000000000   0.7785234300000000  0.5518761500000000  0.7500000000000000   0.2214765700000000  0.7733527099999999  0.2500000000000000   0.5518761500000000  0.7785234300000000  0.2500000000000000   0.2266472900000000  0.4481238500000000  0.2500000000000000   0.1181057200000000  0.5901305400000000  0.7500000000000000   0.4720248400000000  0.8818942800000000  0.7500000000000000   0.4098694600000000  0.5279751600000000  0.7500000000000000   0.5901305400000000  0.1181057200000000  0.2500000000000000   0.5279751600000000  0.4098694600000000  0.2500000000000000   0.8818942800000000  0.4720248400000000  0.2500000000000000   0.0754445700000000  0.2151467700000000  0.7500000000000000   0.1397021900000000  0.9245554300000000  0.7500000000000000   0.7848532300000000  0.8602978100000001  0.7500000000000000   0.2151467700000000  0.0754445700000000  0.2500000000000000   0.8602978100000001  0.7848532300000000  0.2500000000000000   0.9245554300000000  0.1397021900000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.4989435600000000   0.6666666700000000  0.3333333300000000  0.0010564400000000   0.3333333300000000  0.6666666700000000  0.5010564399999999   0.3333333300000000  0.6666666700000000  0.9989435600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2849902500000000  0.2905879200000000  0.2500000000000000   0.7094120800000000  0.9944023700000000  0.2500000000000000   0.0055976300000000  0.7150097500000000  0.2500000000000000   0.9944023700000000  0.7094120800000000  0.7500000000000000   0.2905879200000000  0.2849902500000000  0.7500000000000000   0.7150097500000000  0.0055976300000000  0.7500000000000000   0.0000000000000000  0.5431312500000001  0.5000000000000000   0.4568687500000000  0.4568687500000000  0.0000000000000000   0.5431312500000001  0.0000000000000000  0.0000000000000000   0.5431312500000001  0.0000000000000000  0.5000000000000000   0.4568687500000000  0.4568687500000000  0.5000000000000000   0.0000000000000000  0.5431312500000001  0.0000000000000000   0.3332276600000000  0.1456536900000000  0.4988188900000000   0.8124260200000000  0.6667723400000001  0.4988188900000000   0.8543463099999999  0.1875739800000000  0.4988188900000000   0.1456536900000000  0.3332276600000000  0.5011811100000000   0.8543463099999999  0.1875739800000000  0.0011811100000000   0.3332276600000000  0.1456536900000000  0.0011811100000000   0.8124260200000000  0.6667723400000001  0.0011811100000000   0.6667723400000001  0.8124260200000000  0.9988188900000000   0.1875739800000000  0.8543463099999999  0.9988188900000000   0.1875739800000000  0.8543463099999999  0.5011811100000000   0.6667723400000001  0.8124260200000000  0.5011811100000000   0.1456536900000000  0.3332276600000000  0.9988188900000000   0.9978433700000000  0.3721063900000000  0.7500000000000000   0.3742630200000000  0.0021566300000000  0.7500000000000000   0.6278936100000000  0.6257369800000000  0.7500000000000000   0.3721063900000000  0.9978433700000000  0.2500000000000000   0.6257369800000000  0.6278936100000000  0.2500000000000000   0.0021566300000000  0.3742630200000000  0.2500000000000000vasp-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