# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/77bf4ccb-d0ed-42d8-bf08-4e4dbe208049/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 Ca4PdO6 / R-3c (167) / materials id 10299](https://mdr.nims.go.jp/datasets/f3aef3fc-887e-4c2e-8345-28d01251345e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </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 Pd   1.0     9.2243129800000006    0.0000000000000000    0.0000000000000000    -4.6121564900000003    7.9884893799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1251195799999998 O Ca Pd  36  24   6Direct   0.9668118500000000  0.8076971800000000  0.6045016100000000   0.8408853300000000  0.0331881500000000  0.6045016100000000   0.1923028200000000  0.1591146700000000  0.6045016100000000   0.3665214800000000  0.5075519900000001  0.5621650499999999   0.1410305100000000  0.6334785199999999  0.5621650499999999   0.4924480100000000  0.8589694900000000  0.5621650499999999   0.0331881500000000  0.1923028200000000  0.3954983900000000   0.1591146700000000  0.9668118500000000  0.3954983900000000   0.8076971800000000  0.8408853300000000  0.3954983900000000   0.6334785199999999  0.4924480100000000  0.4378349500000000   0.5075519900000001  0.1410305100000000  0.4378349500000000   0.8589694900000000  0.3665214800000000  0.4378349500000000   0.6334785199999999  0.1410305100000000  0.9378349500000001   0.5075519900000001  0.3665214800000000  0.9378349500000001   0.8589694900000000  0.4924480100000000  0.9378349500000001   0.0331881500000000  0.8408853300000000  0.8954983900000000   0.8076971800000000  0.9668118500000000  0.8954983900000000   0.1591146700000000  0.1923028200000000  0.8954983900000000   0.6998548200000000  0.5256361500000000  0.7288317200000001   0.8257813400000000  0.3001451800000000  0.7288317200000001   0.4743638500000000  0.1742186600000000  0.7288317200000001   0.3001451800000000  0.8257813400000000  0.7711682800000000   0.1742186600000000  0.4743638500000000  0.7711682800000000   0.5256361500000000  0.6998548200000000  0.7711682800000000   0.3001451800000000  0.4743638500000000  0.2711682800000000   0.1742186600000000  0.6998548200000000  0.2711682800000000   0.5256361500000000  0.8257813400000000  0.2711682800000000   0.6998548200000000  0.1742186600000000  0.2288317200000000   0.4743638500000000  0.3001451800000000  0.2288317200000000   0.8257813400000000  0.5256361500000000  0.2288317200000000   0.3665214800000000  0.8589694900000000  0.0621650500000000   0.4924480100000000  0.6334785199999999  0.0621650500000000   0.1410305100000000  0.5075519900000001  0.0621650500000000   0.9668118500000000  0.1591146700000000  0.1045016100000000   0.8408853300000000  0.8076971800000000  0.1045016100000000   0.1923028200000000  0.0331881500000000  0.1045016100000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.3006001400000000  0.4166666700000000   0.9672668000000000  0.6666666700000000  0.4166666700000000   0.6993998600000000  0.0327332000000000  0.4166666700000000   0.6666666700000000  0.6993998600000000  0.5833333300000000   0.0327332000000000  0.3333333300000000  0.5833333300000000   0.3006001400000000  0.9672668000000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.6339334700000000  0.7500000000000000   0.6339334700000000  0.0000000000000000  0.7500000000000000   0.3660665300000000  0.3660665300000000  0.7500000000000000   0.3333333300000000  0.0327332000000000  0.9166666700000000   0.6993998600000000  0.6666666700000000  0.9166666700000000   0.9672668000000000  0.3006001400000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.9672668000000000  0.0833333300000000   0.3006001400000000  0.3333333300000000  0.0833333300000000   0.0327332000000000  0.6993998600000000  0.0833333300000000   0.0000000000000000  0.3660665300000000  0.2500000000000000   0.3660665300000000  0.0000000000000000  0.2500000000000000   0.6339334700000000  0.6339334700000000  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 = 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