# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd362773-8387-4b03-bcb3-f30c87632c6c/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 Sr3DyRhO6 / R-3c (167) / materials id 18651](https://mdr.nims.go.jp/datasets/a3b3bbab-ba74-46f7-9d73-14f8249c6607)

## 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>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>   6</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </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 Rh Dy   1.0     9.7156522499999998    0.0000000000000000    0.0000000000000000    -4.8578261300000003    8.4140016699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2576125699999992 O Sr Rh Dy  36  18   6   6Direct   0.1789965800000000  0.1568635500000000  0.6119838900000000   0.9778669700000000  0.8210034200000000  0.6119838900000000   0.8431364500000000  0.0221330300000000  0.6119838900000000   0.4901968900000000  0.8456632500000000  0.5546827800000000   0.3554663600000000  0.5098031100000000  0.5546827800000000   0.1543367500000000  0.6445336400000000  0.5546827800000000   0.8210034200000000  0.8431364500000000  0.3880161100000000   0.0221330300000000  0.1789965800000000  0.3880161100000000   0.1568635500000000  0.9778669700000000  0.3880161100000000   0.5098031100000000  0.1543367500000000  0.4453172200000000   0.8456632500000000  0.3554663600000000  0.4453172200000000   0.6445336400000000  0.4901968900000000  0.4453172200000000   0.8456632500000000  0.4901968900000000  0.9453172200000000   0.6445336400000000  0.1543367500000000  0.9453172200000000   0.5098031100000000  0.3554663600000000  0.9453172200000000   0.1568635500000000  0.1789965800000000  0.8880161100000000   0.0221330300000000  0.8431364500000000  0.8880161100000000   0.8210034200000000  0.9778669700000000  0.8880161100000000   0.4876700800000000  0.1764697800000000  0.7213494499999999   0.6887996900000000  0.5123299200000000  0.7213494499999999   0.8235302200000000  0.3112003100000000  0.7213494499999999   0.1764697800000000  0.4876700800000000  0.7786505500000001   0.5123299200000000  0.6887996900000000  0.7786505500000001   0.3112003100000000  0.8235302200000000  0.7786505500000001   0.5123299200000000  0.8235302200000000  0.2786505500000000   0.3112003100000000  0.4876700800000000  0.2786505500000000   0.1764697800000000  0.6887996900000000  0.2786505500000000   0.8235302200000000  0.5123299200000000  0.2213494500000000   0.6887996900000000  0.1764697800000000  0.2213494500000000   0.4876700800000000  0.3112003100000000  0.2213494500000000   0.1543367500000000  0.5098031100000000  0.0546827800000000   0.3554663600000000  0.8456632500000000  0.0546827800000000   0.4901968900000000  0.6445336400000000  0.0546827800000000   0.8431364500000000  0.8210034200000000  0.1119838900000000   0.1789965800000000  0.0221330300000000  0.1119838900000000   0.9778669700000000  0.1568635500000000  0.1119838900000000   0.0357077000000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.7023743700000000  0.5833333300000000   0.2976256300000000  0.9642923000000000  0.5833333300000000   0.9642923000000000  0.6666666700000000  0.4166666700000000   0.7023743700000000  0.0357077000000000  0.4166666700000000   0.3333333300000000  0.2976256300000000  0.4166666700000000   0.7023743700000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.0357077000000000  0.9166666700000000   0.9642923000000000  0.2976256300000000  0.9166666700000000   0.6309589700000000  0.0000000000000000  0.7500000000000000   0.3690410300000000  0.3690410300000000  0.7500000000000000   0.0000000000000000  0.6309589700000000  0.7500000000000000   0.3690410300000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.3690410300000000  0.2500000000000000   0.6309589700000000  0.6309589700000000  0.2500000000000000   0.2976256300000000  0.3333333300000000  0.0833333300000000   0.0357077000000000  0.7023743700000000  0.0833333300000000   0.6666666700000000  0.9642923000000000  0.0833333300000000   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  0.6666666700000000   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  0.9166666700000000vasp-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