# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/abcbf032-936d-4095-8eed-12a2edd2e50d/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 KAgCO3 / Ibca (73) / materials id 541966](https://mdr.nims.go.jp/datasets/e1ada38b-326d-4354-9707-f87c7923af56)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     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>  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>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</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/POSCAR-unitcell Ag K C O   1.0     5.6587273900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8726822600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.6627774600000009 Ag K C O   8   8   8  24Direct   0.7500000000000000  0.8653104100000000  0.5000000000000000   0.7500000000000000  0.1346895900000000  0.0000000000000000   0.7500000000000000  0.6346895900000000  0.0000000000000000   0.7500000000000000  0.3653104100000000  0.5000000000000000   0.2500000000000000  0.3653104100000000  0.0000000000000000   0.2500000000000000  0.6346895900000000  0.5000000000000000   0.2500000000000000  0.1346895900000000  0.5000000000000000   0.2500000000000000  0.8653104100000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.1810703100000000   0.0000000000000000  0.7500000000000000  0.3189296900000000   0.5000000000000000  0.2500000000000000  0.3189296900000000   0.5000000000000000  0.7500000000000000  0.1810703100000000   0.5000000000000000  0.7500000000000000  0.6810703100000000   0.5000000000000000  0.2500000000000000  0.8189296900000000   0.0000000000000000  0.7500000000000000  0.8189296900000000   0.0000000000000000  0.2500000000000000  0.6810703100000000   0.5000000000000000  0.7500000000000000  0.3739282800000000   0.5000000000000000  0.2500000000000000  0.1260717200000000   0.0000000000000000  0.7500000000000000  0.1260717200000000   0.0000000000000000  0.2500000000000000  0.3739282800000000   0.0000000000000000  0.2500000000000000  0.8739282800000000   0.0000000000000000  0.7500000000000000  0.6260717200000000   0.5000000000000000  0.2500000000000000  0.6260717200000000   0.5000000000000000  0.7500000000000000  0.8739282800000000   0.5000000000000000  0.7500000000000000  0.3117878700000000   0.5000000000000000  0.2500000000000000  0.1882121300000000   0.0000000000000000  0.7500000000000000  0.1882121300000000   0.0000000000000000  0.2500000000000000  0.3117878700000000   0.6483478700000000  0.8828915300000000  0.4038195100000000   0.6483478700000000  0.1171084700000000  0.0961804900000000   0.3516521300000000  0.3828915300000000  0.0961804900000000   0.3516521300000000  0.6171084700000000  0.4038195100000000   0.8516521300000000  0.6171084700000000  0.0961804900000000   0.8516521300000000  0.3828915300000000  0.4038195100000000   0.1483478700000000  0.1171084700000000  0.4038195100000000   0.1483478700000000  0.8828915300000000  0.0961804900000000   0.0000000000000000  0.2500000000000000  0.8117878700000000   0.0000000000000000  0.7500000000000000  0.6882121299999999   0.5000000000000000  0.2500000000000000  0.6882121299999999   0.5000000000000000  0.7500000000000000  0.8117878700000000   0.1483478700000000  0.3828915300000000  0.9038195100000000   0.1483478700000000  0.6171084700000000  0.5961804900000001   0.8516521300000000  0.8828915300000000  0.5961804900000001   0.8516521300000000  0.1171084700000000  0.9038195100000000   0.3516521300000000  0.1171084700000000  0.5961804900000001   0.3516521300000000  0.8828915300000000  0.9038195100000000   0.6483478700000000  0.6171084700000000  0.9038195100000000   0.6483478700000000  0.3828915300000000  0.5961804900000001vasp-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     3     3     1 0.000 0.000 0.000