# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/95ce90d2-ad37-4a10-8fd6-3bc95858c9ed/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 AgPb2Br5 / C2/c (15) / materials id 621612](https://mdr.nims.go.jp/datasets/ab317db7-5b52-430f-8cfb-3ce8a414c346)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Ag Pb Br   1.0    16.2789151099999998    0.0000000000000000   -0.0445460900000000     0.0000000000000000    7.0480811399999999    0.0000000000000000    -0.8220552300000000    0.0000000000000000    7.8585600099999997 Ag Pb Br   4   8  20Direct   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.8965019900000000  0.7680052500000000  0.9306396000000000   0.6034980100000000  0.7319947500000000  0.0693604000000000   0.8965019900000000  0.2319947500000000  0.4306396000000000   0.6034980100000000  0.2680052500000000  0.5693604000000000   0.3965019900000000  0.2680052500000000  0.9306396000000000   0.1034980100000000  0.2319947500000000  0.0693604000000000   0.3965019900000000  0.7319947500000000  0.4306396000000000   0.1034980100000000  0.7680052500000000  0.5693604000000000   0.7779582899999999  0.9171792300000000  0.1822663500000000   0.0000000000000000  0.9283614900000000  0.2500000000000000   0.7220417100000001  0.5828207700000000  0.8177336500000000   0.5863806400000000  0.8775739900000000  0.4263301900000000   0.5863806400000000  0.1224260100000000  0.9263301900000001   0.9136193600000000  0.6224260100000000  0.5736698099999999   0.9136193600000000  0.3775739900000000  0.0736698100000000   0.7220417100000001  0.4171792300000000  0.3177336500000000   0.7779582899999999  0.0828207700000000  0.6822663500000000   0.0000000000000000  0.0716385100000000  0.7500000000000000   0.2779582900000000  0.4171792300000000  0.1822663500000000   0.5000000000000000  0.4283614900000000  0.2500000000000000   0.2220417100000000  0.0828207700000000  0.8177336500000000   0.0863806400000000  0.3775739900000000  0.4263301900000000   0.0863806400000000  0.6224260100000000  0.9263301900000001   0.4136193600000000  0.1224260100000000  0.5736698099999999   0.4136193600000000  0.8775739900000000  0.0736698100000000   0.2220417100000000  0.9171792300000000  0.3177336500000000   0.2779582900000000  0.5828207700000000  0.6822663500000000   0.5000000000000000  0.5716385100000000  0.7500000000000000vasp-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     1     3     2 0.000 0.000 0.000