# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f700eb2f-05a0-49d1-a13d-ae47e805075e/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 KLiSi2O5 / P2_1 (4) / materials id 558102](https://mdr.nims.go.jp/datasets/e1d68f81-99df-4695-be03-f805a5195f0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Li Si O   1.0     6.0025344900000004    0.0000000000000000   -0.0064598900000000     0.0000000000000000    4.8309126800000000    0.0000000000000000    -0.4950024500000000    0.0000000000000000    8.1968384499999996 K Li Si O   2   2   4  10Direct   0.9704868300000000  0.6877909600000001  0.8126071300000000   0.0295131700000000  0.1877909600000000  0.1873928700000000   0.8703026100000000  0.7019850400000001  0.4056357200000000   0.1296973900000000  0.2019850400000000  0.5943642800000000   0.6317516800000000  0.2201190000000000  0.5638587600000000   0.4414008100000000  0.1341410100000000  0.8936193000000000   0.5585991900000000  0.6341410100000000  0.1063807000000000   0.3682483200000000  0.7201190000000000  0.4361412400000000   0.8557619700000000  0.3499391600000000  0.5062209700000000   0.1913923200000000  0.1930608400000000  0.8274033199999999   0.4043561500000000  0.3960103300000000  0.5009924800000001   0.4806468200000000  0.8028151800000000  0.9377986600000000   0.3657036700000000  0.7074384700000000  0.2360801100000000   0.6342963300000000  0.2074384700000000  0.7639198899999999   0.5956438500000000  0.8960103300000000  0.4990075200000000   0.5193531800000000  0.3028151800000000  0.0622013400000000   0.8086076799999999  0.6930608400000000  0.1725966800000000   0.1442380300000000  0.8499391600000000  0.4937790300000000vasp-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     3     4     2 0.000 0.000 0.000