# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f8ace36-23d4-4d0e-aa50-50b0cf257704/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 Ag3SbS3 / R3c (161) / materials id 4515](https://mdr.nims.go.jp/datasets/c7507c67-3887-4f58-b415-b53200c04adc)

## 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>  36</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  12</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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/POSCAR-unitcell S Ag Sb   1.0    10.6011003000000006    0.0000000000000000    0.0000000000000000    -5.3005501500000003    9.1808221700000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0873549400000009 S Ag Sb  18  18   6Direct   0.4611236300000000  0.8956622300000000  0.7955226100000000   0.1043377700000000  0.5654614200000000  0.7955226100000000   0.7944569600000000  0.2321280800000000  0.9621892700000000   0.7678719200000000  0.5623289000000000  0.9621892700000000   0.4345385800000000  0.5388763700000000  0.7955226100000000   0.4376711000000000  0.2055430400000000  0.9621892700000000   0.1277903000000000  0.2289955700000000  0.1288559400000000   0.7710044300000000  0.8987947500000000  0.1288559400000000   0.4611236300000000  0.5654614200000000  0.2955226100000000   0.4345385800000000  0.8956622300000000  0.2955226100000000   0.1012052500000000  0.8722097000000000  0.1288559400000000   0.1043377700000000  0.5388763700000000  0.2955226100000000   0.7944569600000000  0.5623289000000000  0.4621892700000000   0.4376711000000000  0.2321280800000000  0.4621892700000000   0.1277903000000000  0.8987947500000000  0.6288559400000000   0.1012052500000000  0.2289955700000000  0.6288559400000000   0.7678719200000000  0.2055430400000000  0.4621892700000000   0.7710044300000000  0.8722097000000000  0.6288559400000000   0.4212734100000000  0.0529592900000000  0.6357570800000000   0.6316858900000000  0.5787265900000000  0.6357570800000000   0.9650192200000000  0.7196259500000000  0.8024237400000001   0.2803740500000000  0.2453932500000000  0.8024237400000001   0.9470407100000000  0.3683141100000000  0.6357570800000000   0.7546067500000000  0.0349807800000000  0.8024237400000001   0.0879400800000000  0.3862926200000000  0.9690904100000000   0.2983525500000000  0.9120599200000000  0.9690904100000000   0.6316858900000000  0.0529592900000000  0.1357570800000000   0.9470407100000000  0.5787265900000000  0.1357570800000000   0.6137073800000000  0.7016474500000001  0.9690904100000000   0.4212734100000000  0.3683141100000000  0.1357570800000000   0.7546067500000000  0.7196259500000000  0.3024237400000000   0.9650192200000000  0.2453932500000000  0.3024237400000000   0.2983525500000000  0.3862926200000000  0.4690904100000000   0.6137073800000000  0.9120599200000000  0.4690904100000000   0.2803740500000000  0.0349807800000000  0.3024237400000000   0.0879400800000000  0.7016474500000001  0.4690904100000000   0.6666666700000000  0.3333333300000000  0.8135942899999999   0.6666666700000000  0.3333333300000000  0.3135942900000000   0.3333333300000000  0.6666666700000000  0.1469276200000000   0.3333333300000000  0.6666666700000000  0.6469276200000000   0.0000000000000000  0.0000000000000000  0.4802609500000000   0.0000000000000000  0.0000000000000000  0.9802609500000000vasp-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