# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cf61d80-d33f-4a6a-ad1b-20503c68e01d/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 K3Nb3Si2O13 / P-62m (189) / materials id 17059](https://mdr.nims.go.jp/datasets/a5fb697a-fc5c-4a48-ae01-cd768f8506ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  52</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Si K Nb   1.0     9.1849412800000003    0.0000000000000000    0.0000000000000000    -4.5924706500000001    7.9543924900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8402964300000004 O Si K Nb  26   4   6   6Direct   0.0000000000000000  0.7713462700000000  0.0000000000000000   0.7713462700000000  0.0000000000000000  0.0000000000000000   0.2286537300000000  0.2286537300000000  0.0000000000000000   0.5141558300000000  0.8174001000000000  0.2265249900000000   0.3032442700000000  0.4858441700000000  0.2265249900000000   0.1825999000000000  0.6967557300000000  0.2265249900000000   0.4858441700000000  0.3032442700000000  0.7734750100000000   0.1825999000000000  0.6967557300000000  0.7734750100000000   0.5141558300000000  0.8174001000000000  0.7734750100000000   0.3032442700000000  0.4858441700000000  0.7734750100000000   0.6967557300000000  0.1825999000000000  0.2265249900000000   0.8174001000000000  0.5141558300000000  0.2265249900000000   0.8174001000000000  0.5141558300000000  0.7734750100000000   0.6967557300000000  0.1825999000000000  0.7734750100000000   0.4858441700000000  0.3032442700000000  0.2265249900000000   0.8260717700000000  0.8260717700000000  0.7304645800000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.2760050900000000  0.2760050900000000  0.5000000000000000   0.7239949100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7239949100000000  0.5000000000000000   0.8260717700000000  0.8260717700000000  0.2695354200000000   0.1739282300000000  0.0000000000000000  0.7304645800000000   0.0000000000000000  0.1739282300000000  0.7304645800000000   0.0000000000000000  0.1739282300000000  0.2695354200000000   0.1739282300000000  0.0000000000000000  0.2695354200000000   0.6666666700000000  0.3333333300000000  0.2893498900000000   0.6666666700000000  0.3333333300000000  0.7106501100000000   0.3333333300000000  0.6666666700000000  0.7106501100000000   0.3333333300000000  0.6666666700000000  0.2893498900000000   0.4022533600000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.4022533600000000  0.0000000000000000   0.6066368799999999  0.6066368799999999  0.5000000000000000   0.3933631200000000  0.0000000000000000  0.5000000000000000   0.5977466400000000  0.5977466400000000  0.0000000000000000   0.0000000000000000  0.3933631200000000  0.5000000000000000   0.2378014600000000  0.2378014600000000  0.2502270600000000   0.0000000000000000  0.7621985400000000  0.7497729399999999   0.0000000000000000  0.7621985400000000  0.2502270600000000   0.7621985400000000  0.0000000000000000  0.2502270600000000   0.2378014600000000  0.2378014600000000  0.7497729399999999   0.7621985400000000  0.0000000000000000  0.7497729399999999vasp-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     3 0.000 0.000 0.000