# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c47d8c50-a91c-4bc6-b3c2-c0f0cd45d5d7/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 Ba4Sm4Zn3PtO15 / P6_3mc (186) / materials id 9737](https://mdr.nims.go.jp/datasets/7cde411c-ba31-4720-bbf0-58e08f1177db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   4</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 Ba Sm Pt   1.0    11.6318775900000002    0.0000000000000000    0.0000000000000000    -5.8159387999999996   10.0735014899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6867848499999996 O Zn Ba Sm Pt  30   6   8   8   2Direct   0.8338938600000000  0.9169469400000000  0.0624036600000000   0.9169469400000000  0.8338938600000000  0.5624036600000000   0.9169469400000000  0.0830530600000000  0.5624036600000000   0.0830530600000000  0.9169469400000000  0.0624036600000000   0.0830530600000000  0.1661061400000000  0.0624036600000000   0.1661061400000000  0.0830530600000000  0.5624036600000000   0.6043325700000000  0.6611767000000000  0.3013948800000000   0.3388233000000000  0.9431558500000000  0.3013948800000000   0.0568441500000000  0.3956674300000000  0.3013948800000000   0.9431558500000000  0.6043325700000000  0.8013948800000000   0.3956674300000000  0.3388233000000000  0.8013948800000000   0.6611767000000000  0.0568441500000000  0.8013948800000000   0.6043325700000000  0.9431558500000000  0.3013948800000000   0.6611767000000000  0.6043325700000000  0.8013948800000000   0.9431558500000000  0.3388233000000000  0.8013948800000000   0.0568441500000000  0.6611767000000000  0.3013948800000000   0.3388233000000000  0.3956674300000000  0.3013948800000000   0.3956674300000000  0.0568441500000000  0.8013948800000000   0.4979098800000000  0.7489549500000000  0.9896476600000000   0.7489549500000000  0.4979098800000000  0.4896476600000000   0.7489549500000000  0.2510450500000000  0.4896476600000000   0.2510450500000000  0.7489549500000000  0.9896476600000000   0.2510450500000000  0.5020901200000000  0.9896476600000000   0.5020901200000000  0.2510450500000000  0.4896476600000000   0.8357574700000000  0.4178787300000000  0.1577893600000000   0.4178787300000000  0.8357574700000000  0.6577893600000000   0.4178787300000000  0.5821212700000000  0.6577893600000000   0.5821212700000000  0.4178787300000000  0.1577893600000000   0.5821212700000000  0.1642425300000000  0.1577893600000000   0.1642425300000000  0.5821212700000000  0.6577893600000000   0.6582537200000000  0.8291268600000000  0.1733504300000000   0.8291268600000000  0.6582537200000000  0.6733504299999999   0.8291268600000000  0.1708731400000000  0.6733504299999999   0.1708731400000000  0.8291268600000000  0.1733504300000000   0.1708731400000000  0.3417462800000000  0.1733504300000000   0.3417462800000000  0.1708731400000000  0.6733504299999999   0.3444473700000000  0.1722236900000000  0.1564536900000000   0.1722236900000000  0.3444473700000000  0.6564536900000000   0.1722236900000000  0.8277763100000000  0.6564536900000000   0.8277763100000000  0.1722236900000000  0.1564536900000000   0.6555526300000001  0.8277763100000000  0.6564536900000000   0.8277763100000000  0.6555526300000001  0.1564536900000000   0.3333333300000000  0.6666666700000000  0.3383693700000000   0.6666666700000000  0.3333333300000000  0.8383693700000000   0.0000000000000000  0.0000000000000000  0.3307787400000000   0.5230421500000000  0.4769578500000000  0.5016997100000000   0.4769578500000000  0.9539157200000000  0.0016997100000000   0.5230421500000000  0.0460842800000000  0.5016997100000000   0.9539157200000000  0.4769578500000000  0.5016997100000000   0.0000000000000000  0.0000000000000000  0.8307787400000000   0.0460842800000000  0.5230421500000000  0.0016997100000000   0.4769578500000000  0.5230421500000000  0.0016997100000000   0.3333333300000000  0.6666666700000000  0.8160892500000000   0.6666666700000000  0.3333333300000000  0.3160892500000000vasp-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     3 0.000 0.000 0.000