# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06a72934-e43f-4833-b585-1f4a0efb0b9f/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 AgPb4ClO4 / P4/n (85) / materials id 560923](https://mdr.nims.go.jp/datasets/88930612-4ff1-4f73-8c89-8a75ffe46de0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Pb Cl O   1.0     8.1970833499999998    0.0000000300000000    0.0000000000000000    -0.0000000300000000    8.1970833499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2246878499999996 Ag Pb Cl O   2   8   2   8Direct   0.0000000000000000  0.5000000000000000  0.9087946400000000   0.5000000000000000  0.0000000000000000  0.0912053600000000   0.1467209000000000  0.1895674700000000  0.2366656500000000   0.6895674700000001  0.3532791000000000  0.2366656500000000   0.3104325300000000  0.6467209000000000  0.2366656500000000   0.3532791000000000  0.3104325300000000  0.7633343500000001   0.8104325300000000  0.1467209000000000  0.7633343500000001   0.1895674700000000  0.8532791000000000  0.7633343500000001   0.8532791000000000  0.8104325300000000  0.2366656500000000   0.6467209000000000  0.6895674700000001  0.7633343500000001   0.5000000000000000  0.0000000000000000  0.4921276900000000   0.0000000000000000  0.5000000000000000  0.5078723100000000   0.0899049800000000  0.7545005100000000  0.0783452500000000   0.2545005100000000  0.4100950200000000  0.0783452500000000   0.9100950200000000  0.2454994900000000  0.0783452500000000   0.7454994900000000  0.5899049800000000  0.0783452500000000   0.7545005100000000  0.9100950200000000  0.9216547500000000   0.5899049800000000  0.2545005100000000  0.9216547500000000   0.2454994900000000  0.0899049800000000  0.9216547500000000   0.4100950200000000  0.7454994900000000  0.9216547500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3 0.000 0.000 0.000