# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c8405a8-8000-4570-9c55-f96e44afe373/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 Mg3BeAl8O16 / P6_3mc (186) / materials id 554018](https://mdr.nims.go.jp/datasets/4f206865-bd69-4bf1-ade7-e55547f9907f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   2</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</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 Be Al O   1.0     5.6790253300000000    0.0000000000000000    0.0000000000000000    -2.8395126700000000    4.9181802100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4337042199999992 Mg Be Al O   6   2  16  32Direct   0.6666666700000000  0.3333333300000000  0.3574573800000000   0.3333333300000000  0.6666666700000000  0.0452958200000000   0.3333333300000000  0.6666666700000000  0.8574573800000000   0.0000000000000000  0.0000000000000000  0.1077164900000000   0.0000000000000000  0.0000000000000000  0.6077164900000001   0.6666666700000000  0.3333333300000000  0.5452958200000000   0.6666666700000000  0.3333333300000000  0.8081483600000000   0.3333333300000000  0.6666666700000000  0.3081483600000000   0.8350399300000000  0.6700798800000001  0.9479572300000000   0.8350399300000000  0.1649600700000000  0.9479572300000000   0.6700798800000001  0.8350399300000000  0.4479572300000000   0.3299201200000000  0.1649600700000000  0.9479572300000000   0.1649600700000000  0.3299201200000000  0.4479572300000000   0.0000000000000000  0.0000000000000000  0.8176688500000000   0.4981191900000000  0.9962383800000000  0.7028063099999999   0.4981191900000000  0.5018808100000001  0.7028063099999999   0.0000000000000000  0.0000000000000000  0.3176688500000000   0.1649600700000000  0.8350399300000000  0.4479572300000000   0.5018808100000001  0.4981191900000000  0.2028063100000000   0.3333333300000000  0.6666666700000000  0.5746225400000000   0.9962383800000000  0.4981191900000000  0.2028063100000000   0.5018808100000001  0.0037616200000000  0.2028063100000000   0.0037616200000000  0.5018808100000001  0.7028063099999999   0.6666666700000000  0.3333333300000000  0.0746225400000000   0.5176696500000000  0.4823303500000000  0.0076890600000000   0.9646607000000000  0.4823303500000000  0.0076890600000000   0.8524579200000000  0.1475420800000000  0.3886703100000000   0.6666666700000000  0.3333333300000000  0.6520592700000001   0.4823303500000000  0.9646607000000000  0.5076890600000000   0.4823303500000000  0.5176696500000000  0.5076890600000000   0.0353393000000000  0.5176696500000000  0.5076890600000000   0.3333333300000000  0.6666666700000000  0.1520592700000000   0.1848209400000000  0.3696418900000000  0.6417042900000001   0.1848209400000000  0.8151790600000000  0.6417042900000001   0.8215026100000000  0.6430052100000000  0.7646507900000000   0.1784973900000000  0.3569947900000000  0.2646507900000000   0.7049158300000000  0.8524579200000000  0.8886703100000000   0.1475420800000000  0.2950841700000000  0.8886703100000000   0.1784973900000000  0.8215026100000000  0.2646507900000000   0.8151790600000000  0.6303581100000000  0.1417042900000000   0.3333333300000000  0.6666666700000000  0.3933056200000000   0.0000000000000000  0.0000000000000000  0.0025561300000000   0.2950841700000000  0.1475420800000000  0.3886703100000000   0.5176696500000000  0.0353393000000000  0.0076890600000000   0.3333333300000000  0.6666666700000000  0.7538355600000000   0.6303581100000000  0.8151790600000000  0.6417042900000001   0.6430052100000000  0.8215026100000000  0.2646507900000000   0.3696418900000000  0.1848209400000000  0.1417042900000000   0.6666666700000000  0.3333333300000000  0.8933056200000000   0.8524579200000000  0.7049158300000000  0.3886703100000000   0.6666666700000000  0.3333333300000000  0.2538355600000000   0.1475420800000000  0.8524579200000000  0.8886703100000000   0.0000000000000000  0.0000000000000000  0.5025561300000000   0.8215026100000000  0.1784973900000000  0.7646507900000000   0.3569947900000000  0.1784973900000000  0.7646507900000000   0.8151790600000000  0.1848209400000000  0.1417042900000000vasp-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     4     1 0.000 0.000 0.000