# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3eced7e6-8659-4e8d-bed9-0244b7aefd64/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 Sr3CdPtO6 / R-3c (167) / materials id 10392](https://mdr.nims.go.jp/datasets/2567b4d4-953f-4531-8c32-1d7f20f91564)

## 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>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Sr Cd Pt   1.0     9.5704148999999994    0.0000000000000000    0.0000000000000000    -4.7852074499999997    8.2882224299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6972980500000006 O Sr Cd Pt  36  18   6   6Direct   0.1573570900000000  0.1790807800000000  0.3946338100000000   0.8209192199999999  0.9782763200000000  0.3946338100000000   0.0217236800000000  0.8426429100000000  0.3946338100000000   0.5093095800000000  0.3550570100000000  0.4386995300000000   0.6449429900000000  0.1542525600000000  0.4386995300000000   0.8457474400000000  0.4906904200000000  0.4386995300000000   0.8426429100000000  0.8209192199999999  0.6053661900000000   0.1790807800000000  0.0217236800000000  0.6053661900000000   0.9782763200000000  0.1573570900000000  0.6053661900000000   0.4906904200000000  0.6449429900000000  0.5613004699999999   0.1542525600000000  0.5093095800000000  0.5613004699999999   0.3550570100000000  0.8457474400000000  0.5613004699999999   0.8240237600000000  0.5124141099999999  0.7279671400000001   0.4875858900000000  0.3116096600000000  0.7279671400000001   0.6883903400000000  0.1759762400000000  0.7279671400000001   0.1759762400000000  0.6883903400000000  0.7720328599999999   0.3116096600000000  0.4875858900000000  0.7720328599999999   0.5124141099999999  0.8240237600000000  0.7720328599999999   0.5093095800000000  0.1542525600000000  0.9386995299999999   0.8457474400000000  0.3550570100000000  0.9386995299999999   0.6449429900000000  0.4906904200000000  0.9386995299999999   0.1573570900000000  0.9782763200000000  0.8946338100000000   0.8209192199999999  0.8426429100000000  0.8946338100000000   0.0217236800000000  0.1790807800000000  0.8946338100000000   0.4906904200000000  0.8457474400000000  0.0613004700000000   0.1542525600000000  0.6449429900000000  0.0613004700000000   0.3550570100000000  0.5093095800000000  0.0613004700000000   0.8426429100000000  0.0217236800000000  0.1053661900000000   0.9782763200000000  0.8209192199999999  0.1053661900000000   0.1790807800000000  0.1573570900000000  0.1053661900000000   0.1759762400000000  0.4875858900000000  0.2720328600000000   0.5124141099999999  0.6883903400000000  0.2720328600000000   0.3116096600000000  0.8240237600000000  0.2720328600000000   0.8240237600000000  0.3116096600000000  0.2279671400000000   0.4875858900000000  0.1759762400000000  0.2279671400000000   0.6883903400000000  0.5124141099999999  0.2279671400000000   0.6962815200000000  0.6666666700000000  0.4166666700000000   0.9703851500000000  0.3037184800000000  0.4166666700000000   0.3333333300000000  0.0296148500000000  0.4166666700000000   0.3037184800000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9703851500000000  0.5833333300000000   0.0296148500000000  0.6962815200000000  0.5833333300000000   0.3629481900000000  0.0000000000000000  0.7500000000000000   0.6370518100000000  0.6370518100000000  0.7500000000000000   0.0000000000000000  0.3629481900000000  0.7500000000000000   0.9703851500000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.3037184800000000  0.9166666700000000   0.6962815200000000  0.0296148500000000  0.9166666700000000   0.0296148500000000  0.3333333300000000  0.0833333300000000   0.3037184800000000  0.9703851500000000  0.0833333300000000   0.6666666700000000  0.6962815200000000  0.0833333300000000   0.6370518100000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.6370518100000000  0.2500000000000000   0.3629481900000000  0.3629481900000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   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  0.0000000000000000   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