# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5cebdeb5-02a7-47e0-966a-3451636102c9/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 Mg3(AsO4)2 / Cmce (64) / materials id 770741](https://mdr.nims.go.jp/datasets/0fb4cb1e-5eb9-4aef-bfd2-e1476b875e01)

## 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>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</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 = 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 As O   1.0     6.0402295500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2922429199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2193854300000009 Mg As O  12   8  32Direct   0.2500000000000000  0.8606435800000000  0.7500000000000000   0.7500000000000000  0.6393564199999999  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.6393564199999999  0.2500000000000000   0.7500000000000000  0.8606435800000000  0.7500000000000000   0.7500000000000000  0.3606435800000000  0.7500000000000000   0.2500000000000000  0.1393564200000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.1393564200000000  0.2500000000000000   0.2500000000000000  0.3606435800000000  0.7500000000000000   0.0000000000000000  0.8797222700000000  0.3848405100000000   0.5000000000000000  0.6202777300000000  0.6151594899999999   0.0000000000000000  0.6202777300000000  0.8848405100000000   0.5000000000000000  0.8797222700000000  0.1151594900000000   0.5000000000000000  0.3797222700000000  0.3848405100000000   0.0000000000000000  0.1202777300000000  0.6151594899999999   0.5000000000000000  0.1202777300000000  0.8848405100000000   0.0000000000000000  0.3797222700000000  0.1151594900000000   0.7318982700000001  0.6188671100000001  0.5000552300000001   0.2318982700000000  0.8811328899999999  0.4999447700000000   0.7681017300000000  0.6188671100000001  0.9999447700000000   0.2681017300000000  0.8811328899999999  0.0000552300000000   0.0000000000000000  0.9992872500000000  0.7491867500000000   0.0000000000000000  0.5007127499999999  0.2491867500000000   0.0000000000000000  0.7452929500000001  0.7721821200000000   0.0000000000000000  0.7547070499999999  0.2721821200000000   0.5000000000000000  0.7547070499999999  0.2278178800000000   0.5000000000000000  0.7452929500000001  0.7278178799999999   0.5000000000000000  0.9992872500000000  0.7508132500000000   0.5000000000000000  0.5007127499999999  0.2508132500000000   0.2318982700000000  0.6188671100000001  0.9999447700000000   0.7318982700000001  0.8811328899999999  0.0000552300000000   0.2681017300000000  0.6188671100000001  0.5000552300000001   0.7681017300000000  0.8811328899999999  0.4999447700000000   0.2318982700000000  0.1188671100000000  0.5000552300000001   0.7318982700000001  0.3811328900000000  0.4999447700000000   0.2681017300000000  0.1188671100000000  0.9999447700000000   0.7681017300000000  0.3811328900000000  0.0000552300000000   0.5000000000000000  0.4992872500000000  0.7491867500000000   0.5000000000000000  0.0007127500000000  0.2491867500000000   0.5000000000000000  0.2452929500000000  0.7721821200000000   0.5000000000000000  0.2547070500000000  0.2721821200000000   0.0000000000000000  0.2547070500000000  0.2278178800000000   0.0000000000000000  0.2452929500000000  0.7278178799999999   0.0000000000000000  0.4992872500000000  0.7508132500000000   0.0000000000000000  0.0007127500000000  0.2508132500000000   0.7318982700000001  0.1188671100000000  0.9999447700000000   0.2318982700000000  0.3811328900000000  0.0000552300000000   0.7681017300000000  0.1188671100000000  0.5000552300000001   0.2681017300000000  0.3811328900000000  0.4999447700000000vasp-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     3     2     2 0.000 0.000 0.000