# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6ebefad-d2be-4825-9af1-2dab0effc696/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 K2Mg2O3 / P4_32_12 (96) / materials id 769025](https://mdr.nims.go.jp/datasets/a47af3db-5958-4d20-9900-25b0dc94c131)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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 = 525.107700     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 = 525.107700     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 Mg O   1.0     6.4371207799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4371207799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3259468299999995 K Mg O   8   8  12Direct   0.9317991000000000  0.7355493500000000  0.3597889200000000   0.2644506500000000  0.0682009000000000  0.1402110800000000   0.2355493500000000  0.5682009000000000  0.6097889200000000   0.5682009000000000  0.2355493500000000  0.3902110800000000   0.4317991000000000  0.7644506500000000  0.8902110800000000   0.7644506500000000  0.4317991000000000  0.1097889200000000   0.7355493500000000  0.9317991000000000  0.6402110800000000   0.0682009000000000  0.2644506500000000  0.8597889200000000   0.9275548300000001  0.7782495899999999  0.8825495800000001   0.2217504100000000  0.0724451700000000  0.6174504199999999   0.2782495900000000  0.5724451699999999  0.1325495800000000   0.5724451699999999  0.2782495900000000  0.8674504199999999   0.4275548300000000  0.7217504100000001  0.3674504200000000   0.7217504100000001  0.4275548300000000  0.6325495800000001   0.7782495899999999  0.9275548300000001  0.1174504200000000   0.0724451700000000  0.2217504100000000  0.3825495800000000   0.9699520800000000  0.2629239600000000  0.5648586400000000   0.3828468100000000  0.3828468100000000  0.0000000000000000   0.2370760400000000  0.4699520800000000  0.3148586400000000   0.2629239600000000  0.9699520800000000  0.4351413600000000   0.1171531900000000  0.8828468100000000  0.7500000000000000   0.5300479200000000  0.7629239600000000  0.1851413600000000   0.4699520800000000  0.2370760400000000  0.6851413600000000   0.8828468100000000  0.1171531900000000  0.2500000000000000   0.7370760400000000  0.0300479200000000  0.9351413600000000   0.7629239600000000  0.5300479200000000  0.8148586400000000   0.6171531900000000  0.6171531900000000  0.5000000000000000   0.0300479200000000  0.7370760400000000  0.0648586400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2 0.000 0.000 0.000