# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/018fcb7e-96a7-4274-a78c-c50336cfb3ce/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 Sr2LiSiO4F / P2_1/m (11) / materials id 556066](https://mdr.nims.go.jp/datasets/12a538c3-f0e3-4078-8de3-f5ff38be0bb8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Sr Li Si O F   1.0     6.5124407800000004    0.0000000000000000   -0.0164539300000000     0.0000000000000000    5.3873386700000001    0.0000000000000000    -2.6326885700000000    0.0000000000000000    6.4001458299999996 Sr Li Si O F   4   2   2   8   2Direct   0.1610490100000000  0.7500000000000000  0.8738676900000000   0.3646243700000000  0.2500000000000000  0.5988229199999999   0.8389509900000001  0.2500000000000000  0.1261323100000000   0.6353756300000000  0.7500000000000000  0.4011770800000000   0.1453224100000000  0.7500000000000000  0.3799910800000000   0.8546775900000000  0.2500000000000000  0.6200089200000001   0.3453170600000000  0.2500000000000000  0.1643210300000000   0.6546829400000000  0.7500000000000000  0.8356789700000000   0.2210735600000000  0.4948455900000000  0.2101663200000000   0.6579196300000000  0.7500000000000000  0.0713854700000000   0.5984580100000000  0.2500000000000000  0.3457763500000000   0.3420803700000000  0.2500000000000000  0.9286145299999999   0.4015419900000000  0.7500000000000000  0.6542236500000000   0.7789264400000000  0.9948455899999999  0.7898336800000000   0.2210735600000000  0.0051544100000000  0.2101663200000000   0.7789264400000000  0.5051544100000001  0.7898336800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000