# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0fbfd86-a31c-4378-8ba0-887250e92eb4/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 TbSr3RhO6 / R-3c (167) / materials id 18705](https://mdr.nims.go.jp/datasets/773c8f71-0134-4814-805f-942830008d14)

## 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>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_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 Tb   1.0     9.7233029299999991    0.0000000000000000    0.0000000000000000    -4.8616514600000000    8.4206273500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2843631200000001 O Sr Rh Tb  36  18   6   6Direct   0.8462271200000000  0.4905448600000000  0.9446452700000000   0.6443177500000000  0.1537728800000000  0.9446452700000000   0.5094551400000000  0.3556822500000000  0.9446452700000000   0.1572115300000000  0.1795604500000000  0.8886880699999999   0.0223489100000000  0.8427884700000000  0.8886880699999999   0.8204395500000000  0.9776510899999999  0.8886880699999999   0.4871062100000000  0.1761218100000000  0.7220214000000000   0.6890155800000000  0.5128937900000000  0.7220214000000000   0.8238781900000001  0.3109844200000000  0.7220214000000000   0.1761218100000000  0.4871062100000000  0.7779786000000000   0.5128937900000000  0.6890155800000000  0.7779786000000000   0.3109844200000000  0.8238781900000001  0.7779786000000000   0.5128937900000000  0.8238781900000001  0.2779786000000000   0.3109844200000000  0.4871062100000000  0.2779786000000000   0.1761218100000000  0.6890155800000000  0.2779786000000000   0.8238781900000001  0.5128937900000000  0.2220214000000000   0.6890155800000000  0.1761218100000000  0.2220214000000000   0.4871062100000000  0.3109844200000000  0.2220214000000000   0.1537728800000000  0.5094551400000000  0.0553547300000000   0.3556822500000000  0.8462271200000000  0.0553547300000000   0.4905448600000000  0.6443177500000000  0.0553547300000000   0.8427884700000000  0.8204395500000000  0.1113119300000000   0.1795604500000000  0.0223489100000000  0.1113119300000000   0.9776510899999999  0.1572115300000000  0.1113119300000000   0.1795604500000000  0.1572115300000000  0.6113119300000001   0.9776510899999999  0.8204395500000000  0.6113119300000001   0.8427884700000000  0.0223489100000000  0.6113119300000001   0.4905448600000000  0.8462271200000000  0.5553547300000000   0.3556822500000000  0.5094551400000000  0.5553547300000000   0.1537728800000000  0.6443177500000000  0.5553547300000000   0.8204395500000000  0.8427884700000000  0.3886880700000000   0.0223489100000000  0.1795604500000000  0.3886880700000000   0.1572115300000000  0.9776510899999999  0.3886880700000000   0.5094551400000000  0.1537728800000000  0.4446452700000000   0.8462271200000000  0.3556822500000000  0.4446452700000000   0.6443177500000000  0.4905448600000000  0.4446452700000000   0.7023903000000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.0357236300000000  0.9166666700000000   0.9642763700000000  0.2976097000000000  0.9166666700000000   0.6309430400000000  0.0000000000000000  0.7500000000000000   0.3690569600000000  0.3690569600000000  0.7500000000000000   0.0000000000000000  0.6309430400000000  0.7500000000000000   0.3690569600000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.3690569600000000  0.2500000000000000   0.6309430400000000  0.6309430400000000  0.2500000000000000   0.2976097000000000  0.3333333300000000  0.0833333300000000   0.0357236300000000  0.7023903000000000  0.0833333300000000   0.6666666700000000  0.9642763700000000  0.0833333300000000   0.0357236300000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.7023903000000000  0.5833333300000000   0.2976097000000000  0.9642763700000000  0.5833333300000000   0.9642763700000000  0.6666666700000000  0.4166666700000000   0.7023903000000000  0.0357236300000000  0.4166666700000000   0.3333333300000000  0.2976097000000000  0.4166666700000000   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  0.0000000000000000   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  0.2500000000000000vasp-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