# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6ab4323-ef57-437d-821e-62162f752293/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 KAuCl4 / P2_1/c (14) / materials id 568986](https://mdr.nims.go.jp/datasets/33f1a737-c86e-4187-9003-d21508545deb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 = 341.213600     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 = 341.213600     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 K Au Cl   1.0     8.8038103000000003    0.0000000000000000    0.0838380000000000     0.0000000000000000    6.3456716200000001    0.0000000000000000    -1.2861666599999999    0.0000000000000000   12.0340144000000002 K Au Cl   4   4  16Direct   0.7885180000000001  0.9464679300000000  0.8173241800000000   0.7885180000000001  0.5535320699999999  0.3173241800000000   0.2114820000000000  0.0535320700000000  0.1826758200000000   0.2114820000000000  0.4464679300000000  0.6826758200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6722220500000000  0.7492067600000001  0.5662045400000000   0.9084130700000000  0.4453069800000000  0.8185644200000000   0.9084130700000000  0.0546930200000000  0.3185644200000000   0.5020336900000000  0.1439454900000000  0.6731185700000000   0.1271658800000000  0.7937891300000000  0.9493018800000000   0.3277779500000000  0.2507932400000000  0.4337954600000000   0.4979663100000000  0.6439454900000000  0.8268814300000000   0.5020336900000000  0.3560545100000000  0.1731185700000000   0.4979663100000000  0.8560545100000000  0.3268814300000000   0.1271658800000000  0.7062108700000000  0.4493018800000000   0.0915869300000000  0.9453069800000000  0.6814355800000000   0.6722220500000000  0.7507932400000000  0.0662045400000000   0.8728341200000000  0.2062108700000000  0.0506981200000000   0.3277779500000000  0.2492067600000000  0.9337954600000000   0.8728341200000000  0.2937891300000000  0.5506981200000001   0.0915869300000000  0.5546930200000000  0.1814355800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     2 0.000 0.000 0.000