# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac060528-79bb-4e51-b5ed-5d32758cecd0/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 BaMgSiO4 / P6_3 (173) / materials id 560186](https://mdr.nims.go.jp/datasets/4e44d3e3-a9af-4259-a7bd-eed4fd1e8001)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Ba Mg Si O   1.0     9.1368805299999991    0.0000000500000000    0.0000000000000000    -4.5684403099999997    7.9127706299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7381826000000000 Ba Mg Si O   6   6   6  24Direct   0.3333333300000000  0.6666666700000000  0.7362944600000000   0.0000000000000000  0.0000000000000000  0.2537264200000000   0.6666666700000000  0.3333333300000000  0.2362944600000000   0.6666666700000000  0.3333333300000000  0.7268668600000000   0.0000000000000000  0.0000000000000000  0.7537264200000000   0.3333333300000000  0.6666666700000000  0.2268668600000000   0.0132563600000000  0.6819367900000000  0.5384055100000000   0.3313195500000000  0.0132563600000000  0.0384055100000000   0.6686804500000000  0.9867436400000000  0.5384055100000000   0.3180632100000000  0.3313195500000000  0.5384055100000000   0.6819367900000000  0.6686804500000000  0.0384055100000000   0.9867436400000000  0.3180632100000000  0.0384055100000000   0.9875979499999999  0.3277992100000000  0.4346978800000000   0.3402012700000000  0.0124020500000000  0.4346978800000000   0.6722007900000000  0.6597987300000000  0.4346978800000000   0.6597987300000000  0.9875979499999999  0.9346978800000000   0.0124020500000000  0.6722007900000000  0.9346978800000000   0.3277992100000000  0.3402012700000000  0.9346978800000000   0.7164067800000000  0.6501176600000000  0.2539227000000000   0.4403430800000000  0.5360087200000000  0.9956921500000000   0.5360087200000000  0.0956656300000000  0.4956921500000000   0.8551622000000000  0.7658419500000000  0.5222828900000001   0.7618924900000000  0.1943749200000000  0.9500363200000000   0.5596569200000000  0.4639912800000000  0.4956921500000000   0.9337108900000000  0.2835932200000000  0.2539227000000000   0.8056250800000000  0.5675175700000000  0.9500363200000000   0.0956656300000000  0.5596569200000000  0.9956921500000000   0.6501176600000000  0.9337108900000000  0.7539226999999999   0.0662891100000000  0.7164067800000000  0.7539226999999999   0.2381075100000000  0.8056250800000000  0.4500363200000000   0.4639912800000000  0.9043343699999999  0.9956921500000000   0.4324824300000000  0.2381075100000000  0.9500363200000000   0.9043343699999999  0.4403430800000000  0.4956921500000000   0.9106797700000000  0.1448378000000000  0.5222828900000001   0.1448378000000000  0.2341580500000000  0.0222828900000000   0.0893202300000000  0.8551622000000000  0.0222828900000000   0.7658419500000000  0.9106797700000000  0.0222828900000000   0.3498823400000000  0.0662891100000000  0.2539227000000000   0.1943749200000000  0.4324824300000000  0.4500363200000000   0.5675175700000000  0.7618924900000000  0.4500363200000000   0.2341580500000000  0.0893202300000000  0.5222828900000001   0.2835932200000000  0.3498823400000000  0.7539226999999999vasp-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     2     2 0.000 0.000 0.000