# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53b2de5f-a1ad-4ecc-bc33-b846c36cf141/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 Mg7Si8(O11F)2 / Pnnm (58) / materials id 559177](https://mdr.nims.go.jp/datasets/d2d54528-ab3d-4b7f-b3fe-90a9be6d5df8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</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 Mg Si O F   1.0     5.3219776000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3890847799999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.8972107200000004 Mg Si O F  14  16  44   4Direct   0.0000000000000000  0.5000000000000000  0.5883741300000001   0.5000000000000000  0.5000000000000000  0.6771733000000000   0.5000000000000000  0.0000000000000000  0.7402611000000000   0.0000000000000000  0.5000000000000000  0.2402611000000000   0.5000000000000000  0.5000000000000000  0.3228267000000000   0.5000000000000000  0.0000000000000000  0.2597389000000000   0.0000000000000000  0.5000000000000000  0.7597389000000000   0.0000000000000000  0.5000000000000000  0.4116258700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.9116258699999999   0.0000000000000000  0.0000000000000000  0.1771733000000000   0.5000000000000000  0.0000000000000000  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0.6548471000000000  0.8805441899999999   0.4371951800000000  0.3451529000000000  0.1194558100000000   0.8331262900000000  0.8876264500000000  0.0854645200000000   0.3331262900000000  0.6123735500000000  0.4145354800000000   0.1701348300000000  0.3809058200000000  0.3258009800000000   0.6828296700000001  0.3781606000000000  0.2493623400000000   0.6668737100000000  0.3876264500000000  0.5854645199999999   0.8331262900000000  0.8876264500000000  0.9145354800000000   0.8171703299999999  0.8781606000000000  0.2506376600000000   0.1828296700000000  0.1218394000000000  0.2506376600000000   0.9371951800000000  0.1548471000000000  0.6194558100000001   0.4454323100000000  0.1494846600000000  0.3642282700000000   0.0545676900000000  0.6494846599999999  0.1357717300000000   0.4454323100000000  0.1494846600000000  0.6357717300000000   0.9454323100000001  0.3505153400000000  0.1357717300000000   0.6701348300000001  0.1190941800000000  0.8258009800000000   0.1438529500000000  0.3455301800000000  0.0000000000000000   0.3171703300000000  0.6218394000000000  0.2493623400000000   0.9371951800000000  0.1548471000000000  0.3805441900000000   0.3298651700000000  0.8809058200000000  0.1741990200000000   0.5545676900000001  0.8505153400000001  0.3642282700000000   0.0628048200000000  0.8451529000000000  0.3805441900000000   0.8561470500000000  0.6544698200000000  0.0000000000000000   0.5545676900000001  0.8505153400000001  0.6357717300000000   0.5628048200000000  0.6548471000000000  0.1194558100000000   0.4371951800000000  0.3451529000000000  0.8805441899999999   0.3561470500000000  0.8455301800000000  0.5000000000000000   0.0545676900000000  0.6494846599999999  0.8642282700000000   0.1668737100000000  0.1123735500000000  0.9145354800000000   0.3171703300000000  0.6218394000000000  0.7506376600000000   0.8357198900000000  0.6034969900000000  0.5000000000000000   0.3357198900000000  0.8965030100000000  0.0000000000000000   0.6642801100000000  0.1034969900000000  0.0000000000000000   0.1642801100000000  0.3965030100000000  0.5000000000000000vasp-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     4     2     1 0.000 0.000 0.000