# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4483bf5-0ee7-4590-9fa2-d0be4d34657c/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 Mg3Si(O2F)2 / Pnma (62) / materials id 558458](https://mdr.nims.go.jp/datasets/a4ab7ae2-82ae-4caf-9c5d-4078922caeb9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</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 = 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    10.2852916299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7467474900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7207811499999996 Mg Si O F  12   4  16   8Direct   0.8671543300000000  0.4300798800000000  0.9906272900000000   0.5932674400000000  0.2500000000000000  0.9938410500000000   0.3671543300000000  0.0699201200000000  0.5093727100000001   0.8671543300000000  0.0699201200000000  0.9906272900000000   0.4067325600000000  0.7500000000000000  0.0061589500000000   0.0932674400000000  0.2500000000000000  0.5061589500000000   0.1328456700000000  0.9300798800000000  0.0093727100000000   0.3671543300000000  0.4300798800000000  0.5093727100000001   0.9067325600000000  0.7500000000000000  0.4938410500000000   0.1328456700000000  0.5699201199999999  0.0093727100000000   0.6328456700000000  0.5699201199999999  0.4906272900000000   0.6328456700000000  0.9300798800000000  0.4906272900000000   0.2799512400000000  0.2500000000000000  0.0796054700000000   0.7799512399999999  0.2500000000000000  0.4203945300000000   0.7200487600000001  0.7500000000000000  0.9203945300000000   0.2200487600000000  0.7500000000000000  0.5796054700000000   0.2918094400000000  0.8973375400000000  0.7328458799999999   0.7081905600000000  0.1026624600000000  0.2671541200000000   0.2214026900000000  0.7500000000000000  0.2355159300000000   0.5737908100000000  0.7500000000000000  0.7774858400000000   0.9262091900000000  0.2500000000000000  0.2774858400000000   0.0737908100000000  0.7500000000000000  0.7225141600000000   0.7918094400000000  0.8973375400000000  0.7671541200000001   0.7785973100000000  0.2500000000000000  0.7644840700000000   0.7081905600000000  0.3973375400000000  0.2671541200000000   0.2918094400000000  0.6026624600000000  0.7328458799999999   0.7214026900000000  0.7500000000000000  0.2644840700000000   0.2081905600000000  0.1026624600000000  0.2328458800000000   0.4262091900000000  0.2500000000000000  0.2225141600000000   0.7918094400000000  0.6026624600000000  0.7671541200000001   0.2785973100000000  0.2500000000000000  0.7355159300000000   0.2081905600000000  0.3973375400000000  0.2328458800000000   0.4668690400000000  0.9152094100000000  0.2734587500000000   0.9668690400000000  0.5847905900000000  0.2265412500000000   0.5331309600000000  0.0847905900000000  0.7265412500000000   0.5331309600000000  0.4152094100000000  0.7265412500000000   0.0331309600000000  0.4152094100000000  0.7734587500000000   0.9668690400000000  0.9152094100000000  0.2265412500000000   0.0331309600000000  0.0847905900000000  0.7734587500000000   0.4668690400000000  0.5847905900000000  0.2734587500000000vasp-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     2     4 0.000 0.000 0.000