# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36f05e30-c3d8-4f93-a27c-2dd2e34059ff/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 K4Ba(SiO3)3 / Ama2 (40) / materials id 558347](https://mdr.nims.go.jp/datasets/0c4d6213-c546-4b41-bc5e-a7aa1df643ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</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 K Ba Si O   1.0    11.1888731700000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1386556500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0381734399999996 K Ba Si O  16   4  12  36Direct   0.0000000000000000  0.5000000000000000  0.0086861100000000   0.7500000000000000  0.5509369100000000  0.2235039200000000   0.0000000000000000  0.5000000000000000  0.5399938600000000   0.2500000000000000  0.4490630900000000  0.2235039200000000   0.5000000000000000  0.5000000000000000  0.5399938600000000   0.5000000000000000  0.5000000000000000  0.0086861100000000   0.2500000000000000  0.7597852800000000  0.0062160300000000   0.7500000000000000  0.2402147200000000  0.0062160300000000   0.0000000000000000  0.0000000000000000  0.5086861100000000   0.7500000000000000  0.0509369100000000  0.7235039200000000   0.0000000000000000  0.0000000000000000  0.0399938600000000   0.2500000000000000  0.9490630900000000  0.7235039200000000   0.5000000000000000  0.0000000000000000  0.0399938600000000   0.5000000000000000  0.0000000000000000  0.5086861100000000   0.2500000000000000  0.2597852800000000  0.5062160300000000   0.7500000000000000  0.7402147200000000  0.5062160300000000   0.7500000000000000  0.5048426600000000  0.7640625300000000   0.2500000000000000  0.4951573400000000  0.7640625300000000   0.7500000000000000  0.0048426600000000  0.2640625300000000   0.2500000000000000  0.9951573400000000  0.2640625300000000   0.7500000000000000  0.7725677600000000  0.9652186400000000   0.5271881100000000  0.3026811000000000  0.2836058500000000   0.2500000000000000  0.2274322400000000  0.9652186400000000   0.4728118900000000  0.6973189000000000  0.2836058500000000   0.0271881100000000  0.6973189000000000  0.2836058500000000   0.9728118900000000  0.3026811000000000  0.2836058500000000   0.7500000000000000  0.2725677600000000  0.4652186400000000   0.5271881100000000  0.8026811000000000  0.7836058500000000   0.2500000000000000  0.7274322400000000  0.4652186400000000   0.4728118900000000  0.1973189000000000  0.7836058500000000   0.0271881100000000  0.1973189000000000  0.7836058500000000   0.9728118900000000  0.8026811000000000  0.7836058500000000   0.9118900500000000  0.2243219900000000  0.1744949500000000   0.0000000000000000  0.5000000000000000  0.2534557400000000   0.3683895000000000  0.1910937400000000  0.8837335500000000   0.4118900500000000  0.7756780100000000  0.1744949500000000   0.8683895000000000  0.8089062600000000  0.8837335500000000   0.5921833599999999  0.2797225400000000  0.8339624100000000   0.2500000000000000  0.4204005800000000  0.9973950499999999   0.4078166400000000  0.7202774599999999  0.8339624100000000   0.0921833600000000  0.7202774599999999  0.8339624100000000   0.0881099500000000  0.7756780100000000  0.1744949500000000   0.2500000000000000  0.0939236500000000  0.0631746200000000   0.5000000000000000  0.5000000000000000  0.2534557400000000   0.7500000000000000  0.5795994200000000  0.9973950499999999   0.1316105000000000  0.1910937400000000  0.8837335500000000   0.9078166400000000  0.2797225400000000  0.8339624100000000   0.6316105000000001  0.8089062600000000  0.8837335500000000   0.5881099500000000  0.2243219900000000  0.1744949500000000   0.7500000000000000  0.9060763500000000  0.0631746200000000   0.9118900500000000  0.7243219900000000  0.6744949499999999   0.0000000000000000  0.0000000000000000  0.7534557400000000   0.3683895000000000  0.6910937400000000  0.3837335500000000   0.4118900500000000  0.2756780100000000  0.6744949499999999   0.8683895000000000  0.3089062600000000  0.3837335500000000   0.5921833599999999  0.7797225400000000  0.3339624100000000   0.2500000000000000  0.9204005800000000  0.4973950500000000   0.4078166400000000  0.2202774600000000  0.3339624100000000   0.0921833600000000  0.2202774600000000  0.3339624100000000   0.0881099500000000  0.2756780100000000  0.6744949499999999   0.2500000000000000  0.5939236500000000  0.5631746200000001   0.5000000000000000  0.0000000000000000  0.7534557400000000   0.7500000000000000  0.0795994200000000  0.4973950500000000   0.1316105000000000  0.6910937400000000  0.3837335500000000   0.9078166400000000  0.7797225400000000  0.3339624100000000   0.6316105000000001  0.3089062600000000  0.3837335500000000   0.5881099500000000  0.7243219900000000  0.6744949499999999   0.7500000000000000  0.4060763500000000  0.5631746200000001vasp-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     2     2 0.000 0.000 0.000