# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/520f43bf-c37b-49e7-a9c3-2ba5f55beda0/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 K3LuSi2O7 / P6_3/mmc (194) / materials id 557543](https://mdr.nims.go.jp/datasets/b857538a-e5b9-47fb-8208-90b247f8b54d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Lu Si O   1.0     5.7154767800000004    0.0000000000000000    0.0000000000000000    -2.8577383799999998    4.9497480800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9561925599999999 K Lu Si O   6   2   4  14Direct   0.6666666700000000  0.3333333300000000  0.9102328100000000   0.3333333300000000  0.6666666700000000  0.0897671900000000   0.6666666700000000  0.3333333300000000  0.5897671900000000   0.3333333300000000  0.6666666700000000  0.4102328100000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3690761100000000   0.6666666700000000  0.3333333300000000  0.1309238900000000   0.3333333300000000  0.6666666700000000  0.8690761100000000   0.3333333300000000  0.6666666700000000  0.6309238900000000   0.1768319800000000  0.3536639500000000  0.5940447900000000   0.8231680200000000  0.1768319800000000  0.0940447900000000   0.6463360499999999  0.8231680200000000  0.9059552100000000   0.8231680200000000  0.6463360499999999  0.0940447900000000   0.1768319800000000  0.8231680200000000  0.9059552100000000   0.8231680200000000  0.6463360499999999  0.4059552100000000   0.8231680200000000  0.1768319800000000  0.4059552100000000   0.1768319800000000  0.8231680200000000  0.5940447900000000   0.6463360499999999  0.8231680200000000  0.5940447900000000   0.3536639500000000  0.1768319800000000  0.0940447900000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.1768319800000000  0.3536639500000000  0.9059552100000000   0.3536639500000000  0.1768319800000000  0.4059552100000000   0.3333333300000000  0.6666666700000000  0.7500000000000000vasp-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     4     4     1 0.000 0.000 0.000