# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/51a6e0eb-fef4-4b15-aa73-cd632a43e9bc/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 Sr3MgPtO6 / R-3c (167) / materials id 6064](https://mdr.nims.go.jp/datasets/8914a00f-0866-492a-b773-491513675e95)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 O Mg Sr Pt   1.0     9.5827240699999994    0.0000000000000000    0.0000000000000000    -4.7913620300000002    8.2988824799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1159755100000002 O Mg Sr Pt  36   6  18   6Direct   0.1729487500000000  0.1520594200000000  0.6155618600000000   0.9791106700000000  0.8270512500000000  0.6155618600000000   0.8479405799999999  0.0208893300000000  0.6155618600000000   0.4853927600000000  0.8396154200000000  0.5511048100000000   0.3542226600000000  0.5146072400000000  0.5511048100000000   0.1603845800000000  0.6457773400000000  0.5511048100000000   0.8270512500000000  0.8479405799999999  0.3844381400000000   0.0208893300000000  0.1729487500000000  0.3844381400000000   0.1520594200000000  0.9791106700000000  0.3844381400000000   0.5146072400000000  0.1603845800000000  0.4488951900000000   0.8396154200000000  0.3542226600000000  0.4488951900000000   0.6457773400000000  0.4853927600000000  0.4488951900000000   0.8396154200000000  0.4853927600000000  0.9488951900000000   0.6457773400000000  0.1603845800000000  0.9488951900000000   0.5146072400000000  0.3542226600000000  0.9488951900000000   0.1520594200000000  0.1729487500000000  0.8844381400000000   0.0208893300000000  0.8479405799999999  0.8844381400000000   0.8270512500000000  0.9791106700000000  0.8844381400000000   0.4937179100000000  0.1812739100000000  0.7177714800000000   0.6875560000000001  0.5062820900000000  0.7177714800000000   0.8187260900000000  0.3124440000000000  0.7177714800000000   0.1812739100000000  0.4937179100000000  0.7822285200000000   0.5062820900000000  0.6875560000000001  0.7822285200000000   0.3124440000000000  0.8187260900000000  0.7822285200000000   0.5062820900000000  0.8187260900000000  0.2822285200000000   0.3124440000000000  0.4937179100000000  0.2822285200000000   0.1812739100000000  0.6875560000000001  0.2822285200000000   0.8187260900000000  0.5062820900000000  0.2177714800000000   0.6875560000000001  0.1812739100000000  0.2177714800000000   0.4937179100000000  0.3124440000000000  0.2177714800000000   0.1603845800000000  0.5146072400000000  0.0511048100000000   0.3542226600000000  0.8396154200000000  0.0511048100000000   0.4853927600000000  0.6457773400000000  0.0511048100000000   0.8479405799999999  0.8270512500000000  0.1155618600000000   0.1729487500000000  0.0208893300000000  0.1155618600000000   0.9791106700000000  0.1520594200000000  0.1155618600000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.6985038600000000  0.5833333300000000   0.0318371900000000  0.3333333300000000  0.5833333300000000   0.6985038600000000  0.0318371900000000  0.4166666700000000   0.3333333300000000  0.3014961400000000  0.4166666700000000   0.9681628100000000  0.6666666700000000  0.4166666700000000   0.3014961400000000  0.9681628100000000  0.5833333300000000   0.3333333300000000  0.0318371900000000  0.9166666700000000   0.6985038600000000  0.6666666700000000  0.9166666700000000   0.3651705200000000  0.3651705200000000  0.7500000000000000   0.0000000000000000  0.6348294800000001  0.7500000000000000   0.6348294800000001  0.0000000000000000  0.7500000000000000   0.9681628100000000  0.3014961400000000  0.9166666700000000   0.0000000000000000  0.3651705200000000  0.2500000000000000   0.3651705200000000  0.0000000000000000  0.2500000000000000   0.0318371900000000  0.6985038600000000  0.0833333300000000   0.6666666700000000  0.9681628100000000  0.0833333300000000   0.3014961400000000  0.3333333300000000  0.0833333300000000   0.6348294800000001  0.6348294800000001  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-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