# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/095bc681-cff3-41e4-ad95-d0807665eeb0/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 MgAl2O4 / R3m (160) / materials id 34330](https://mdr.nims.go.jp/datasets/4ce6aff3-764c-497d-b5b0-26231f29a833)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <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>  24</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 Al Mg O   1.0     5.7051124800000004    0.0000000000000000    0.0000000000000000    -2.8525562400000002    4.9407723399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1005187999999997 Al Mg O  12   6  24Direct   0.0087704200000000  0.5043852200000001  0.5010329600000001   0.4956147800000000  0.9912295800000001  0.5010329600000001   0.4956147800000000  0.5043852200000001  0.5010329600000001   0.0000000000000000  0.0000000000000000  0.3801168200000000   0.6754370900000000  0.8377185500000000  0.8343662900000000   0.1622814500000000  0.3245629100000000  0.8343662900000000   0.1622814500000000  0.8377185500000000  0.8343662900000000   0.6666666700000000  0.3333333300000000  0.7134501500000000   0.3421037500000000  0.1710518800000000  0.1676996300000000   0.8289481200000000  0.6578962500000001  0.1676996300000000   0.8289481200000000  0.1710518800000000  0.1676996300000000   0.3333333300000000  0.6666666700000000  0.0467834800000000   0.0000000000000000  0.0000000000000000  0.6218330300000000   0.3333333300000000  0.6666666700000000  0.6652423400000000   0.6666666700000000  0.3333333300000000  0.9551663600000000   0.0000000000000000  0.0000000000000000  0.9985756700000000   0.3333333300000000  0.6666666700000000  0.2884997000000000   0.6666666700000000  0.3333333300000000  0.3319090100000000   0.1801294800000000  0.3602589700000000  0.5724767300000000   0.6397410299999999  0.8198705200000000  0.5724767300000000   0.1801294800000000  0.8198705200000000  0.5724767300000000   0.3333333300000000  0.6666666700000000  0.4266894400000000   0.6666666700000000  0.3333333300000000  0.5791066000000000   0.8266774500000000  0.1733225500000000  0.4243831500000000   0.3466451000000000  0.1733225500000000  0.4243831500000000   0.8266774500000000  0.6533549000000001  0.4243831500000000   0.8467961500000000  0.6935922999999999  0.9058100600000000   0.3064077000000000  0.1532038500000000  0.9058100600000000   0.8467961500000000  0.1532038500000000  0.9058100600000000   0.0000000000000000  0.0000000000000000  0.7600227700000000   0.3333333300000000  0.6666666700000000  0.9124399400000001   0.4933441200000000  0.5066558799999998  0.7577164900000000   0.0133117600000000  0.5066558799999998  0.7577164900000000   0.4933441200000000  0.9866882400000000  0.7577164900000000   0.5134628200000000  0.0269256400000000  0.2391434000000000   0.9730743600000000  0.4865371800000000  0.2391434000000000   0.5134628200000000  0.4865371800000000  0.2391434000000000   0.6666666700000000  0.3333333300000000  0.0933561100000000   0.0000000000000000  0.0000000000000000  0.2457732700000000   0.1600107900000000  0.8399892099999999  0.0910498200000000   0.6799784300000000  0.8399892099999999  0.0910498200000000   0.1600107900000000  0.3200215700000000  0.0910498200000000vasp-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