# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b03cfd4a-07b9-4478-b298-69a373ec46f8/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 CsK2AuO2 / Pnma (62) / materials id 557807](https://mdr.nims.go.jp/datasets/57d48b11-04a6-444f-8e25-a53367835c7b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  32</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>  32</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 Cs K Au O   1.0    12.4489508799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3292439399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2684980699999997 Cs K Au O   4   8   4   8Direct   0.9047212900000000  0.2500000000000000  0.1904028000000000   0.0952787100000000  0.7500000000000000  0.8095972000000000   0.5952787100000000  0.7500000000000000  0.6904028000000000   0.4047212900000000  0.2500000000000000  0.3095972000000000   0.6396217300000000  0.4993986600000000  0.1502561000000000   0.8603782700000000  0.9993986600000000  0.6502561000000000   0.1396217300000000  0.4993986600000000  0.3497439000000000   0.8603782700000000  0.5006013400000000  0.6502561000000000   0.6396217300000000  0.0006013400000000  0.1502561000000000   0.1396217300000000  0.0006013400000000  0.3497439000000000   0.3603782700000000  0.5006013400000000  0.8497439000000000   0.3603782700000000  0.9993986600000000  0.8497439000000000   0.6214016400000000  0.2500000000000000  0.6818413300000000   0.8785983600000000  0.7500000000000000  0.1818413300000000   0.3785983600000000  0.7500000000000000  0.3181586700000000   0.1214016400000000  0.2500000000000000  0.8181586700000000   0.0188234800000000  0.2500000000000000  0.5728920500000000   0.4811765200000000  0.7500000000000000  0.0728920500000000   0.2747954200000000  0.7500000000000000  0.5614274500000001   0.9811765200000000  0.7500000000000000  0.4271079500000000   0.5188234800000000  0.2500000000000000  0.9271079500000000   0.7252045800000000  0.2500000000000000  0.4385725500000000   0.7747954200000000  0.7500000000000000  0.9385725499999999   0.2252045800000000  0.2500000000000000  0.0614274500000000vasp-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     3     3 0.000 0.000 0.000