# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c209a9a0-6ead-4609-80e7-9a52b50cd23e/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 Ca11AlSi3ClO18 / Fmm2 (42) / materials id 677078](https://mdr.nims.go.jp/datasets/ca17cbd4-8837-49c7-9d24-b79579720ffb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</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.      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0.5918555100000000   0.5000000000000000  0.7255200700000000  0.4080316200000000   0.8478846700000000  0.6459528200000000  0.4985931100000000   0.8390456900000001  0.5000000000000000  0.6356444600000000   0.6521062100000000  0.0000000000000000  0.3547846900000000   0.5000000000000000  0.5987295400000000  0.2746852700000000   0.0000000000000000  0.7744799300000000  0.4080316200000000   0.3478846700000000  0.8540471800000000  0.4985931100000000   0.2500000000000000  0.7500000000000000  0.7514234900000000   0.0000000000000000  0.9012704600000000  0.2746852700000000   0.3478937900000000  0.0000000000000000  0.3547846900000000vasp-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     1     1 0.000 0.000 0.000