# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd4d91c0-a06d-4d74-85ff-784c650b786a/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 Ca4PtO6 / R-3c (167) / materials id 8568](https://mdr.nims.go.jp/datasets/56386b95-3269-4fea-a2d8-4b1a8c6addeb)

## 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>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Ca Pt   1.0     9.2645449899999992    0.0000000000000000    0.0000000000000000    -4.6322725000000000    8.0233313200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1536924099999997 O Ca Pt  36  24   6Direct   0.0335733700000000  0.1929923300000000  0.3948150800000000   0.1594189500000000  0.9664266300000000  0.3948150800000000   0.8070076700000000  0.8405810499999999  0.3948150800000000   0.6330932899999999  0.4927522900000000  0.4385182500000000   0.8596589900000000  0.3669067100000000  0.4385182500000000   0.5072477100000000  0.1403410100000000  0.4385182500000000   0.9664266300000000  0.8070076700000000  0.6051849200000000   0.8405810499999999  0.0335733700000000  0.6051849200000000   0.1929923300000000  0.1594189500000000  0.6051849200000000   0.3669067100000000  0.5072477100000000  0.5614817500000000   0.4927522900000000  0.8596589900000000  0.5614817500000000   0.1403410100000000  0.6330932899999999  0.5614817500000000   0.7002400400000000  0.5263256599999999  0.7281484100000000   0.8260856200000000  0.2997599600000000  0.7281484100000000   0.4736743400000000  0.1739143800000000  0.7281484100000000   0.2997599600000000  0.8260856200000000  0.7718515900000000   0.5263256599999999  0.7002400400000000  0.7718515900000000   0.1739143800000000  0.4736743400000000  0.7718515900000000   0.6330932899999999  0.1403410100000000  0.9385182500000000   0.5072477100000000  0.3669067100000000  0.9385182500000000   0.8596589900000000  0.4927522900000000  0.9385182500000000   0.0335733700000000  0.8405810499999999  0.8948150800000000   0.1594189500000000  0.1929923300000000  0.8948150800000000   0.8070076700000000  0.9664266300000000  0.8948150800000000   0.3669067100000000  0.8596589900000000  0.0614817500000000   0.4927522900000000  0.6330932899999999  0.0614817500000000   0.1403410100000000  0.5072477100000000  0.0614817500000000   0.9664266300000000  0.1594189500000000  0.1051849200000000   0.1929923300000000  0.0335733700000000  0.1051849200000000   0.8405810499999999  0.8070076700000000  0.1051849200000000   0.2997599600000000  0.4736743400000000  0.2718515900000000   0.1739143800000000  0.7002400400000000  0.2718515900000000   0.5263256599999999  0.8260856200000000  0.2718515900000000   0.7002400400000000  0.1739143800000000  0.2281484100000000   0.8260856200000000  0.5263256599999999  0.2281484100000000   0.4736743400000000  0.2997599600000000  0.2281484100000000   0.3333333300000000  0.3033200400000000  0.4166666700000000   0.9699867100000000  0.6666666700000000  0.4166666700000000   0.6966799600000000  0.0300132900000000  0.4166666700000000   0.6666666700000000  0.6966799600000000  0.5833333300000000   0.0300132900000000  0.3333333300000000  0.5833333300000000   0.3033200400000000  0.9699867100000000  0.5833333300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.6366533800000000  0.7500000000000000   0.6366533800000000  0.0000000000000000  0.7500000000000000   0.3633466200000000  0.3633466200000000  0.7500000000000000   0.3333333300000000  0.0300132900000000  0.9166666700000000   0.6966799600000000  0.6666666700000000  0.9166666700000000   0.9699867100000000  0.3033200400000000  0.9166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.9699867100000000  0.0833333300000000   0.3033200400000000  0.3333333300000000  0.0833333300000000   0.0300132900000000  0.6966799600000000  0.0833333300000000   0.0000000000000000  0.3633466200000000  0.2500000000000000   0.3633466200000000  0.0000000000000000  0.2500000000000000   0.6366533800000000  0.6366533800000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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