# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d20b951-6fc2-4485-a5af-b7c473ad1d7a/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 Ca2Mg5Si8(O11F)2 / C2/m (12) / materials id 557662](https://mdr.nims.go.jp/datasets/6a2436b6-a944-4235-bc7d-5c74eb54de36)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  10</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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>  44</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</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 = 525.107700     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/POSCAR-unitcell Ca Mg Si O F   1.0     9.8322724000000008    0.0000000000000000   -0.0124393200000000     0.0000000000000000   18.0269212799999998    0.0000000000000000    -1.3232582500000001    0.0000000000000000    5.1157292999999999 Ca Mg Si O F   4  10  16  44   4Direct   0.5000000000000000  0.7774231800000000  0.5000000000000000   0.0000000000000000  0.7225768200000000  0.5000000000000000   0.0000000000000000  0.2774231800000000  0.5000000000000000   0.5000000000000000  0.2225768200000000  0.5000000000000000   0.5000000000000000  0.5884069900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.9115930100000000  0.5000000000000000   0.0000000000000000  0.8239026300000000  0.0000000000000000   0.5000000000000000  0.6760973699999999  0.0000000000000000   0.0000000000000000  0.0884069900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.4115930100000000  0.5000000000000000   0.5000000000000000  0.3239026300000000  0.0000000000000000   0.0000000000000000  0.1760973700000000  0.0000000000000000   0.2823895100000000  0.9160193100000000  0.2960200800000000   0.7891440199999999  0.6716818800000000  0.8031618200000000   0.7176104900000000  0.9160193100000000  0.7039799200000000   0.2891440200000000  0.8283181200000000  0.8031618200000000   0.2176104900000000  0.5839806900000000  0.7039799200000000   0.7108559800000001  0.8283181200000000  0.1968381800000000   0.2108559800000000  0.6716818800000000  0.1968381800000000   0.7823895100000000  0.5839806900000000  0.2960200800000000   0.7823895100000000  0.4160193100000000  0.2960200800000000   0.2891440200000000  0.1716818800000000  0.8031618200000000   0.2176104900000000  0.4160193100000000  0.7039799200000000   0.7891440199999999  0.3283181200000000  0.8031618200000000   0.7176104900000000  0.0839806900000000  0.7039799200000000   0.2108559800000000  0.3283181200000000  0.1968381800000000   0.7108559800000001  0.1716818800000000  0.1968381800000000   0.2823895100000000  0.0839806900000000  0.2960200800000000   0.6516121300000000  0.8640540000000000  0.8993618900000000   0.8880624400000000  0.9151487800000000  0.7827074500000000   0.1537807400000000  0.6196512300000000  0.4123661200000000   0.3462192600000000  0.8803487700000000  0.5876338800000001   0.6179443000000000  0.6703660499999999  0.7233509800000000   0.1179443000000000  0.8296339500000001  0.7233509800000000   0.3415807200000000  0.0000000000000000  0.2910163600000000   0.8462192600000000  0.6196512300000000  0.5876338800000001   0.1119375600000000  0.9151487800000000  0.2172925500000000   0.1347819300000000  0.7496466100000000  0.2108996500000000   0.6119375600000000  0.5848512200000000  0.2172925500000000   0.8483878700000000  0.6359460000000000  0.1006381100000000   0.3652180700000000  0.7503533900000000  0.7891003500000000   0.3880624400000000  0.5848512200000000  0.7827074500000000   0.8820557000000000  0.8296339500000001  0.2766490200000000   0.6347819299999999  0.7503533900000000  0.2108996500000000   0.3820557000000000  0.6703660499999999  0.2766490200000000   0.3483878700000000  0.8640540000000000  0.1006381100000000   0.6584192799999999  0.0000000000000000  0.7089836400000000   0.8652180700000001  0.7496466100000000  0.7891003500000000   0.1516121300000000  0.6359460000000000  0.8993618900000000   0.6537807400000000  0.8803487700000000  0.4123661200000000   0.1516121300000000  0.3640540000000000  0.8993618900000000   0.3880624400000000  0.4151487800000000  0.7827074500000000   0.6537807400000000  0.1196512300000000  0.4123661200000000   0.8462192600000000  0.3803487700000000  0.5876338800000001   0.1179443000000000  0.1703660500000000  0.7233509800000000   0.6179443000000000  0.3296339500000000  0.7233509800000000   0.8415807200000001  0.5000000000000000  0.2910163600000000   0.3462192600000000  0.1196512300000000  0.5876338800000001   0.6119375600000000  0.4151487800000000  0.2172925500000000   0.6347819299999999  0.2496466100000000  0.2108996500000000   0.1119375600000000  0.0848512200000000  0.2172925500000000   0.3483878700000000  0.1359460000000000  0.1006381100000000   0.8652180700000001  0.2503533900000000  0.7891003500000000   0.8880624400000000  0.0848512200000000  0.7827074500000000   0.3820557000000000  0.3296339500000000  0.2766490200000000   0.1347819300000000  0.2503533900000000  0.2108996500000000   0.8820557000000000  0.1703660500000000  0.2766490200000000   0.8483878700000000  0.3640540000000000  0.1006381100000000   0.1584192800000000  0.5000000000000000  0.7089836400000000   0.3652180700000000  0.2496466100000000  0.7891003500000000   0.6516121300000000  0.1359460000000000  0.8993618900000000   0.1537807400000000  0.3803487700000000  0.4123661200000000   0.8979668800000000  0.0000000000000000  0.2881539400000000   0.1020331200000000  0.0000000000000000  0.7118460600000001   0.3979668800000000  0.5000000000000000  0.2881539400000000   0.6020331200000000  0.5000000000000000  0.7118460600000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4 0.000 0.000 0.000