# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae612773-67bb-45b5-9fa2-2c6cb899a799/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 Ca2Al2SiO7 / P-42_1m (113) / materials id 559691](https://mdr.nims.go.jp/datasets/330e0cb9-b6ab-4d2c-b1b4-f262051c008d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  28</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 Ca Al Si O   1.0     7.6024788200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6024788200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1133335600000001 Ca Al Si O   4   4   2  14Direct   0.3450243700000000  0.8450243700000000  0.4837913200000000   0.6549756300000000  0.1549756300000000  0.4837913200000000   0.8450243700000000  0.6549756300000000  0.5162086800000000   0.1549756300000000  0.3450243700000000  0.5162086800000000   0.1446023600000000  0.6446023599999999  0.0253663900000000   0.8553976400000000  0.3553976400000000  0.0253663900000000   0.6446023599999999  0.8553976400000000  0.9746336100000000   0.3553976400000000  0.1446023600000000  0.9746336100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1448808500000000  0.6448808500000001  0.6882909100000000   0.6503428200000000  0.4047581400000000  0.1810897700000000   0.8551191499999999  0.3551191500000000  0.6882909100000000   0.4047581400000000  0.3496571800000000  0.8189102300000000   0.3551191500000000  0.1448808500000000  0.3117090900000000   0.5952418600000000  0.6503428200000000  0.8189102300000000   0.0952418600000000  0.8496571800000000  0.1810897700000000   0.0000000000000000  0.5000000000000000  0.1807381600000000   0.5000000000000000  0.0000000000000000  0.8192618400000000   0.9047581400000000  0.1503428200000000  0.1810897700000000   0.1503428200000000  0.0952418600000000  0.8189102300000000   0.6448808500000001  0.8551191499999999  0.3117090900000000   0.8496571800000000  0.9047581400000000  0.8189102300000000   0.3496571800000000  0.5952418600000000  0.1810897700000000vasp-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     3     3     4 0.000 0.000 0.000