# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d46d8dcd-aaad-42a9-8010-74e4a56201d9/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 Sr3ZnPtO6 / R-3c (167) / materials id 6730](https://mdr.nims.go.jp/datasets/895a42b8-11a3-4d51-80ce-fcaa74120ce6)

## 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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 = 520.000000     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 Zn Sr Pt   1.0     9.5400806700000000    0.0000000000000000    0.0000000000000000    -4.7700403400000004    8.2619522100000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2625118299999993 O Zn Sr Pt  36   6  18   6Direct   0.8269219300000000  0.9802219900000000  0.3864098100000000   0.0197780100000000  0.8466999300000000  0.3864098100000000   0.1533000700000000  0.1730780700000000  0.3864098100000000   0.6468886500000000  0.1602552600000000  0.4469235200000000   0.8397447400000000  0.4866334000000000  0.4469235200000000   0.5133666000000000  0.3531113500000000  0.4469235200000000   0.1730780700000000  0.0197780100000000  0.6135901900000000   0.9802219900000000  0.1533000700000000  0.6135901900000000   0.8466999300000000  0.8269219300000000  0.6135901900000000   0.3531113500000000  0.8397447400000000  0.5530764800000000   0.4866334000000000  0.6468886500000000  0.5530764800000000   0.1602552600000000  0.5133666000000000  0.5530764800000000   0.4935885900000000  0.3135553200000000  0.7197431500000000   0.6864446799999999  0.1800332600000000  0.7197431500000000   0.8199667400000000  0.5064114100000000  0.7197431500000000   0.3135553200000000  0.4935885900000000  0.7802568500000000   0.5064114100000000  0.8199667400000000  0.7802568500000000   0.1800332600000000  0.6864446799999999  0.7802568500000000   0.8397447400000000  0.3531113500000000  0.9469235200000000   0.6468886500000000  0.4866334000000000  0.9469235200000000   0.5133666000000000  0.1602552600000000  0.9469235200000000   0.0197780100000000  0.1730780700000000  0.8864098100000000   0.1533000700000000  0.9802219900000000  0.8864098100000000   0.8269219300000000  0.8466999300000000  0.8864098100000000   0.1602552600000000  0.6468886500000000  0.0530764800000000   0.3531113500000000  0.5133666000000000  0.0530764800000000   0.4866334000000000  0.8397447400000000  0.0530764800000000   0.9802219900000000  0.8269219300000000  0.1135901900000000   0.1730780700000000  0.1533000700000000  0.1135901900000000   0.8466999300000000  0.0197780100000000  0.1135901900000000   0.5064114100000000  0.6864446799999999  0.2802568500000000   0.3135553200000000  0.8199667400000000  0.2802568500000000   0.1800332600000000  0.4935885900000000  0.2802568500000000   0.6864446799999999  0.5064114100000000  0.2197431500000000   0.8199667400000000  0.3135553200000000  0.2197431500000000   0.4935885900000000  0.1800332600000000  0.2197431500000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.6971374100000001  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.0304707500000000  0.4166666700000000   0.0304707500000000  0.6971374100000001  0.5833333300000000   0.3028625900000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9695292500000000  0.5833333300000000   0.9695292500000000  0.3028625900000000  0.4166666700000000   0.3638040800000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.3638040800000000  0.7500000000000000   0.6971374100000001  0.0304707500000000  0.9166666700000000   0.9695292500000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.3028625900000000  0.9166666700000000   0.6361959200000000  0.6361959200000000  0.7500000000000000   0.0304707500000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.6971374100000001  0.0833333300000000   0.3638040800000000  0.3638040800000000  0.2500000000000000   0.6361959200000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.6361959200000000  0.2500000000000000   0.3028625900000000  0.9695292500000000  0.0833333300000000   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 = 520.000000     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