# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/511d73db-9f46-438a-af54-679933dd8771/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 Na2MgAlF7 / Imma (74) / materials id 6319](https://mdr.nims.go.jp/datasets/e6f4a836-1b21-4929-b21e-dc25381d527c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 F Na Mg Al   1.0    10.0250376699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0637503199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3360285699999999 F Na Mg Al  28   8   4   4Direct   0.3626140400000000  0.0640367600000000  0.1812597500000000   0.1373859600000000  0.0640367600000000  0.3187402500000000   0.6373859600000000  0.4359632400000000  0.1812597500000000   0.8626140400000000  0.4359632400000000  0.3187402500000000   0.1373859600000000  0.4359632400000000  0.3187402500000000   0.3626140400000000  0.4359632400000000  0.1812597500000000   0.8626140400000000  0.0640367600000000  0.3187402500000000   0.6373859600000000  0.0640367600000000  0.1812597500000000   0.0000000000000000  0.7500000000000000  0.3857252800000000   0.5000000000000000  0.7500000000000000  0.1142747200000000   0.1635329500000000  0.7500000000000000  0.9713945300000000   0.3364670500000000  0.7500000000000000  0.5286054700000000   0.3364670500000000  0.2500000000000000  0.4713945300000000   0.1635329500000000  0.2500000000000000  0.0286054700000000   0.8626140400000000  0.5640367600000000  0.6812597499999999   0.6373859600000000  0.5640367600000000  0.8187402500000001   0.1373859600000000  0.9359632400000000  0.6812597499999999   0.3626140400000000  0.9359632400000000  0.8187402500000001   0.6373859600000000  0.9359632400000000  0.8187402500000001   0.8626140400000000  0.9359632400000000  0.6812597499999999   0.3626140400000000  0.5640367600000000  0.8187402500000001   0.1373859600000000  0.5640367600000000  0.6812597499999999   0.5000000000000000  0.2500000000000000  0.8857252799999999   0.0000000000000000  0.2500000000000000  0.6142747200000001   0.6635329500000000  0.2500000000000000  0.4713945300000000   0.8364670500000000  0.2500000000000000  0.0286054700000000   0.8364670500000000  0.7500000000000000  0.9713945300000000   0.6635329500000000  0.7500000000000000  0.5286054700000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000vasp-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     3     3 0.000 0.000 0.000