# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/797ff9f5-8556-4fe0-ae37-a722da0dc095/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 KLi3Zr2(Si2O5)6 / P6/mcc (192) / materials id 16055](https://mdr.nims.go.jp/datasets/9436239f-3f48-4911-850a-d9fdc232b252)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>   2</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O Si K Zr   1.0    10.1727443100000006    0.0000000000000000    0.0000000000000000    -5.0863721599999998    8.8098550099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.3770135700000008 Li O Si K Zr   6  60  24   2   4Direct   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7220764399999999  0.7822155900000000  0.8644949100000000   0.8435133800000000  0.3430220300000000  0.1722041500000000   0.6569779700000000  0.5004913600000001  0.1722041500000000   0.3430220300000000  0.4995086400000000  0.1722041500000000   0.1564866200000000  0.6569779700000000  0.1722041500000000   0.4995086400000000  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0.8752163500000000  0.6080402400000000  0.5000000000000000   0.1247836500000000  0.3919597600000000  0.5000000000000000   0.6080402400000000  0.7328238800000000  0.5000000000000000   0.2671761200000000  0.8752163500000000  0.5000000000000000   0.5004913600000001  0.6569779700000000  0.3277958500000000   0.7822155900000000  0.0601391500000000  0.8644949100000000   0.9398608500000000  0.7220764399999999  0.8644949100000000   0.0601391500000000  0.2779235600000000  0.8644949100000000   0.2177844100000000  0.9398608500000000  0.8644949100000000   0.2779235600000000  0.0601391500000000  0.6355050900000000   0.9398608500000000  0.2177844100000000  0.6355050900000000   0.2779235600000000  0.2177844100000000  0.8644949100000000   0.7822155900000000  0.7220764399999999  0.6355050900000000   0.2177844100000000  0.2779235600000000  0.6355050900000000   0.7220764399999999  0.9398608500000000  0.6355050900000000   0.0601391500000000  0.7822155900000000  0.6355050900000000   0.2779235600000000  0.2177844100000000  0.1355050900000000   0.2177844100000000  0.9398608500000000  0.1355050900000000   0.0601391500000000  0.2779235600000000  0.1355050900000000   0.9398608500000000  0.7220764399999999  0.1355050900000000   0.7822155900000000  0.0601391500000000  0.1355050900000000   0.5004913600000001  0.8435133800000000  0.8277958500000000   0.7601283700000000  0.1119468700000000  0.3901574600000000   0.3518185000000000  0.2398716300000000  0.3901574600000000   0.8880531300000000  0.6481815000000000  0.3901574600000000   0.1119468700000000  0.3518185000000000  0.3901574600000000   0.6481815000000000  0.8880531300000000  0.1098425400000000   0.2398716300000000  0.8880531300000000  0.3901574600000000   0.6481815000000000  0.7601283700000000  0.3901574600000000   0.8880531300000000  0.2398716300000000  0.1098425400000000   0.7601283700000000  0.6481815000000000  0.1098425400000000   0.2398716300000000  0.3518185000000000  0.1098425400000000   0.1119468700000000  0.7601283700000000  0.1098425400000000   0.3518185000000000  0.1119468700000000  0.1098425400000000   0.2398716300000000  0.8880531300000000  0.6098425400000000   0.6481815000000000  0.7601283700000000  0.6098425400000000   0.1119468700000000  0.3518185000000000  0.6098425400000000   0.6481815000000000  0.8880531300000000  0.8901574600000000   0.3518185000000000  0.1119468700000000  0.8901574600000000   0.7601283700000000  0.1119468700000000  0.6098425400000000   0.3518185000000000  0.2398716300000000  0.6098425400000000   0.1119468700000000  0.7601283700000000  0.8901574600000000   0.2398716300000000  0.3518185000000000  0.8901574600000000   0.7601283700000000  0.6481815000000000  0.8901574600000000   0.8880531300000000  0.2398716300000000  0.8901574600000000   0.8880531300000000  0.6481815000000000  0.6098425400000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1 0.000 0.000 0.000