# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a813df86-5e4e-4dba-9fb1-56bd5e8b45bb/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 Sr3YRhO6 / R-3c (167) / materials id 18498](https://mdr.nims.go.jp/datasets/5d5c8ec9-ed7e-4e4f-acd0-f3e2d955161d)

## 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>  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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   6</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </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 Sr Y Rh   1.0     9.7112554499999995    0.0000000000000000    0.0000000000000000    -4.8556277300000001    8.4101939300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2678398899999994 O Sr Y Rh  36  18   6   6Direct   0.8456082600000000  0.4899861100000000  0.9453642100000000   0.6443778499999999  0.1543917400000000  0.9453642100000000   0.5100138900000000  0.3556221500000000  0.9453642100000000   0.1566527800000000  0.1789415900000000  0.8879691199999999   0.0222888200000000  0.8433472200000001  0.8879691199999999   0.8210584100000000  0.9777111800000000  0.8879691199999999   0.4877250700000000  0.1766805600000000  0.7213024600000000   0.6889554900000000  0.5122749300000000  0.7213024600000000   0.8233194400000000  0.3110445100000000  0.7213024600000000   0.1766805600000000  0.4877250700000000  0.7786975400000000   0.5122749300000000  0.6889554900000000  0.7786975400000000   0.3110445100000000  0.8233194400000000  0.7786975400000000   0.5122749300000000  0.8233194400000000  0.2786975400000000   0.3110445100000000  0.4877250700000000  0.2786975400000000   0.1766805600000000  0.6889554900000000  0.2786975400000000   0.8233194400000000  0.5122749300000000  0.2213024600000000   0.6889554900000000  0.1766805600000000  0.2213024600000000   0.4877250700000000  0.3110445100000000  0.2213024600000000   0.1543917400000000  0.5100138900000000  0.0546357900000000   0.3556221500000000  0.8456082600000000  0.0546357900000000   0.4899861100000000  0.6443778499999999  0.0546357900000000   0.8433472200000001  0.8210584100000000  0.1120308800000000   0.1789415900000000  0.0222888200000000  0.1120308800000000   0.9777111800000000  0.1566527800000000  0.1120308800000000   0.1789415900000000  0.1566527800000000  0.6120308800000001   0.9777111800000000  0.8210584100000000  0.6120308800000001   0.8433472200000001  0.0222888200000000  0.6120308800000001   0.4899861100000000  0.8456082600000000  0.5546357900000001   0.3556221500000000  0.5100138900000000  0.5546357900000001   0.1543917400000000  0.6443778499999999  0.5546357900000001   0.8210584100000000  0.8433472200000001  0.3879691200000000   0.0222888200000000  0.1789415900000000  0.3879691200000000   0.1566527800000000  0.9777111800000000  0.3879691200000000   0.5100138900000000  0.1543917400000000  0.4453642100000000   0.8456082600000000  0.3556221500000000  0.4453642100000000   0.6443778499999999  0.4899861100000000  0.4453642100000000   0.9642622199999999  0.2975955600000000  0.9166666700000000   0.7024044400000000  0.6666666700000000  0.9166666700000000   0.3690711100000000  0.3690711100000000  0.7500000000000000   0.0000000000000000  0.6309288900000001  0.7500000000000000   0.6309288900000001  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.0357377800000000  0.9166666700000000   0.6309288900000001  0.6309288900000001  0.2500000000000000   0.3690711100000000  0.0000000000000000  0.2500000000000000   0.0357377800000000  0.7024044400000000  0.0833333300000000   0.6666666700000000  0.9642622199999999  0.0833333300000000   0.2975955600000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.3690711100000000  0.2500000000000000   0.2975955600000000  0.9642622199999999  0.5833333300000000   0.0357377800000000  0.3333333300000000  0.5833333300000000   0.7024044400000000  0.0357377800000000  0.4166666700000000   0.3333333300000000  0.2975955600000000  0.4166666700000000   0.9642622199999999  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.7024044400000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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