# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/047c3a99-e7b8-49ff-a7c9-ec4d679ff246/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 AgAuCl4 / C2/c (15) / materials id 570340](https://mdr.nims.go.jp/datasets/90610e6b-b0c3-45d4-990b-8fd6fdcf766e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 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>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Au Cl   1.0    12.4751237199999991    0.0000000000000000   -0.2220727100000000     0.0000000000000000    4.1102952899999998    0.0000000000000000    -5.8034319400000003    0.0000000000000000   11.5440550500000008 Ag Au Cl   4   4  16Direct   0.0000000000000000  0.4994854800000000  0.7500000000000000   0.0000000000000000  0.5005145200000001  0.2500000000000000   0.5000000000000000  0.9994854800000000  0.7500000000000000   0.5000000000000000  0.0005145200000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8834954699999999  0.0425175600000000  0.0940537600000000   0.1165045300000000  0.0425175600000000  0.4059462400000000   0.8659573899999999  0.6789903500000001  0.3498261300000000   0.6340426100000001  0.1789903500000000  0.1501738700000000   0.1340426100000000  0.3210096500000000  0.6501738699999999   0.1165045300000000  0.9574824400000000  0.9059462400000000   0.8834954699999999  0.9574824400000000  0.5940537600000000   0.3659573900000000  0.8210096500000000  0.8498261300000001   0.3834954700000000  0.5425175600000001  0.0940537600000000   0.6165045300000001  0.5425175600000001  0.4059462400000000   0.3659573900000000  0.1789903500000000  0.3498261300000000   0.1340426100000000  0.6789903500000001  0.1501738700000000   0.6340426100000001  0.8210096500000000  0.6501738699999999   0.6165045300000001  0.4574824400000000  0.9059462400000000   0.3834954700000000  0.4574824400000000  0.5940537600000000   0.8659573899999999  0.3210096500000000  0.8498261300000001vasp-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     5     2 0.000 0.000 0.000