# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63a69808-2179-4c3c-b074-8f19c15b1a22/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 / P3m1 (156) / materials id 530146](https://mdr.nims.go.jp/datasets/bb2ee505-f68a-4472-a77c-9d71cfeda479)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  48</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     5.7280462700000001    0.0000000000000000    0.0000000000000000    -2.8640231200000001    4.9606335699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.1022461600000000 Al Mg O  24  12  48Direct   0.8288738200000000  0.6577476400000000  0.9165168200000000   0.8288738200000000  0.1711261800000000  0.9165168200000000   0.1640196100000000  0.3280392100000000  0.7494015100000000   0.3422523600000000  0.1711261800000000  0.9165168200000000   0.1640196100000000  0.8359803900000000  0.7494015100000000   0.3333333300000000  0.6666666700000000  0.8563971100000000   0.3333333300000000  0.6666666700000000  0.6668754299999999   0.4999841000000000  0.9999682000000000  0.5837462900000000   0.6719607900000000  0.8359803900000000  0.7494015100000000   0.4999841000000000  0.5000159000000000  0.5837462900000000   0.6666666700000000  0.3333333300000000  0.5004819500000000   0.8332089499999999  0.6664178900000000  0.4170342200000000   0.0000318000000000  0.5000159000000000  0.5837462900000000   0.8332089499999999  0.1667910500000000  0.4170342200000000   0.6672813600000000  0.8336406700000000  0.2504079200000000   0.0000000000000000  0.0000000000000000  0.3338397300000000   0.1663593300000000  0.3327186400000000  0.2504079200000000   0.3335821100000000  0.1667910500000000  0.4170342200000000   0.1663593300000000  0.8336406700000000  0.2504079200000000   0.0049843900000000  0.5024921900000000  0.0837827500000000   0.3333333300000000  0.6666666700000000  0.1676932000000000   0.4975078100000000  0.9950156100000001  0.0837827500000000   0.4975078100000000  0.5024921900000000  0.0837827500000000   0.0000000000000000  0.0000000000000000  0.0214298200000000   0.3333333300000000  0.6666666700000000  0.9770455700000000   0.6666666700000000  0.3333333300000000  0.9991338400000001   0.6666666700000000  0.3333333300000000  0.8096864900000000   0.0000000000000000  0.0000000000000000  0.8312684600000000   0.0000000000000000  0.0000000000000000  0.6450359900000000   0.3333333300000000  0.6666666700000000  0.4796731700000000   0.6666666700000000  0.3333333300000000  0.6894805300000000   0.6666666700000000  0.3333333300000000  0.3129474900000000   0.0000000000000000  0.0000000000000000  0.5212484600000000   0.0000000000000000  0.0000000000000000  0.1459742600000000   0.3333333300000000  0.6666666700000000  0.3545723000000000   0.6666666700000000  0.3333333300000000  0.1870339700000000   0.5139397600000000  0.4860602400000000  0.9532989500000000   0.6666666700000000  0.3333333300000000  0.8798451100000000   0.5139397600000000  0.0278795200000000  0.9532989500000000   0.9721204800000000  0.4860602400000000  0.9532989500000000   0.8461273100000000  0.1538726900000000  0.7851681200000000   0.6803895799999999  0.8401947900000000  0.8791998700000000   0.0000000000000000  0.0000000000000000  0.9558529300000000   0.1598052100000000  0.3196104200000000  0.8791998700000000   0.0000000000000000  0.0000000000000000  0.7131799599999999   0.8461273100000000  0.6922546199999999  0.7851681200000000   0.1598052100000000  0.8401947900000000  0.8791998700000000   0.3077453800000000  0.1538726900000000  0.7851681200000000   0.1848974800000000  0.8151025199999999  0.6224420300000000   0.0416581400000000  0.5208290700000000  0.7108277100000000   0.4791709300000000  0.9583418600000000  0.7108277100000000   0.3333333300000000  0.6666666700000000  0.7914091500000000   0.3333333300000000  0.6666666700000000  0.5484500600000000   0.1848974800000000  0.3697949700000000  0.6224420300000000   0.4791709300000000  0.5208290700000000  0.7108277100000000   0.6302050299999999  0.8151025199999999  0.6224420300000000   0.5179655000000001  0.4820345000000000  0.4560119000000000   0.3699666000000000  0.1849832900000000  0.5439543300000000   0.8150167100000000  0.6300334000000001  0.5439543300000000   0.5179655000000001  0.0359310000000000  0.4560119000000000   0.6666666700000000  0.3333333300000000  0.6188942200000001   0.6666666700000000  0.3333333300000000  0.3818749100000000   0.8150167100000000  0.1849832900000000  0.5439543300000000   0.9640690000000000  0.4820345000000000  0.4560119000000000   0.8513702800000000  0.1486297200000000  0.2893859800000000   0.7031099500000000  0.8515549800000000  0.3772142400000000   0.0000000000000000  0.0000000000000000  0.2151101500000000   0.1484450200000000  0.2968900500000000  0.3772142400000000   0.0000000000000000  0.0000000000000000  0.4516175300000000   0.8513702800000000  0.7027405500000000  0.2893859800000000   0.1484450200000000  0.8515549800000000  0.3772142400000000   0.2972594500000000  0.1486297200000000  0.2893859800000000   0.1857449900000000  0.8142550100000000  0.1234819000000000   0.0354064600000000  0.5177032300000000  0.2106313000000000   0.4822967700000000  0.9645935400000000  0.2106313000000000   0.3333333300000000  0.6666666700000000  0.2848753600000000   0.3333333300000000  0.6666666700000000  0.0480835500000000   0.1857449900000000  0.3714899600000000  0.1234819000000000   0.4822967700000000  0.5177032300000000  0.2106313000000000   0.6285100400000000  0.8142550100000000  0.1234819000000000   0.3394764300000000  0.1697382100000000  0.0457819600000000   0.8302617900000000  0.6605235700000001  0.0457819600000000   0.6666666700000000  0.3333333300000000  0.1161257900000000   0.8302617900000000  0.1697382100000000  0.0457819600000000vasp-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