# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f3ca4c3-de90-4c24-8064-9ebc63848783/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 Ba5Pt2O9 / P321 (150) / materials id 29787](https://mdr.nims.go.jp/datasets/9a8c4431-de9f-4554-a687-3ac926fab1ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  30</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>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 Ba Pt   1.0    10.1518961399999998    0.0000000000000000    0.0000000000000000    -5.0759480699999999    8.7917999600000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8976334599999998 O Ba Pt  27  15   6Direct   0.8514503500000000  0.8514503500000000  0.5000000000000000   0.1485496500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.1485496500000000  0.5000000000000000   0.3184885400000000  0.8251243699999999  0.4673075500000000   0.5066358300000000  0.6815114600000001  0.4673075500000000   0.1748756300000000  0.4933641700000000  0.4673075500000000   0.6815114600000001  0.5066358300000000  0.5326924500000000   0.4933641700000000  0.1748756300000000  0.5326924500000000   0.8251243699999999  0.3184885400000000  0.5326924500000000   0.8275570999999999  0.4783391000000000  0.2534330600000000   0.6507820000000000  0.1724429000000000  0.2534330600000000   0.5216609000000000  0.3492180000000000  0.2534330600000000   0.1724429000000000  0.6507820000000000  0.7465669400000000   0.3492180000000000  0.5216609000000000  0.7465669400000000   0.4783391000000000  0.8275570999999999  0.7465669400000000   0.8250795200000001  0.9932504900000000  0.2216498500000000   0.1681709800000000  0.1749204800000000  0.2216498500000000   0.0067495100000000  0.8318290200000000  0.2216498500000000   0.1749204800000000  0.1681709800000000  0.7783501500000000   0.8318290200000000  0.0067495100000000  0.7783501500000000   0.9932504900000000  0.8250795200000001  0.7783501500000000   0.4889954700000000  0.1737750900000000  0.9743960600000000   0.6847796200000000  0.5110045300000000  0.9743960600000000   0.8262249100000000  0.3152203800000000  0.9743960600000000   0.5110045300000000  0.6847796200000000  0.0256039400000000   0.3152203800000000  0.8262249100000000  0.0256039400000000   0.1737750900000000  0.4889954700000000  0.0256039400000000   0.3037090000000000  0.9691495200000000  0.7369441900000000   0.6654405100000000  0.6962910000000000  0.7369441900000000   0.0308504800000000  0.3345594900000000  0.7369441900000000   0.6962910000000000  0.6654405100000000  0.2630558100000000   0.3345594900000000  0.0308504800000000  0.2630558100000000   0.9691495200000000  0.3037090000000000  0.2630558100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.2472051300000000   0.6666666700000000  0.3333333300000000  0.7527948700000000   0.3655856700000000  0.3655856700000000  0.0000000000000000   0.6344143300000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6344143300000000  0.0000000000000000   0.3307021300000000  0.3307021300000000  0.5000000000000000   0.6692978700000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.6692978700000001  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.9010138000000000   0.6666666700000000  0.3333333300000000  0.0989862000000000   0.3333333300000000  0.6666666700000000  0.5919799400000000   0.6666666700000000  0.3333333300000000  0.4080200600000000   0.0000000000000000  0.0000000000000000  0.6544602800000000   0.0000000000000000  0.0000000000000000  0.3455397200000000vasp-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