# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22fc098b-c11c-45c2-8116-fb1cbd5a36ef/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 Sr3ScRhO6 / R-3c (167) / materials id 18247](https://mdr.nims.go.jp/datasets/54f2c019-9085-44a4-bbbc-32c50d3c61b0)

## 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>   6</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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>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 Sc Sr Rh   1.0     9.6232527999999995    0.0000000000000000    0.0000000000000000    -4.8116263999999997    8.3339813800000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9860951999999994 O Sc Sr Rh  36   6  18   6Direct   0.1734483400000000  0.1531349600000000  0.6184732200000000   0.9796866200000000  0.8265516600000000  0.6184732200000000   0.8468650400000000  0.0203133800000000  0.6184732200000000   0.4864683000000000  0.8401150100000000  0.5481934500000001   0.3536467100000000  0.5135316999999999  0.5481934500000001   0.1598849900000000  0.6463532900000000  0.5481934500000001   0.8265516600000000  0.8468650400000000  0.3815267800000000   0.0203133800000000  0.1734483400000000  0.3815267800000000   0.1531349600000000  0.9796866200000000  0.3815267800000000   0.5135316999999999  0.1598849900000000  0.4518065500000000   0.8401150100000000  0.3536467100000000  0.4518065500000000   0.6463532900000000  0.4864683000000000  0.4518065500000000   0.8401150100000000  0.4864683000000000  0.9518065500000000   0.6463532900000000  0.1598849900000000  0.9518065500000000   0.5135316999999999  0.3536467100000000  0.9518065500000000   0.1531349600000000  0.1734483400000000  0.8815267800000000   0.0203133800000000  0.8468650400000000  0.8815267800000000   0.8265516600000000  0.9796866200000000  0.8815267800000000   0.4932183200000000  0.1801983700000000  0.7148601200000000   0.6869800400000000  0.5067816800000000  0.7148601200000000   0.8198016299999999  0.3130199600000000  0.7148601200000000   0.1801983700000000  0.4932183200000000  0.7851398800000000   0.5067816800000000  0.6869800400000000  0.7851398800000000   0.3130199600000000  0.8198016299999999  0.7851398800000000   0.5067816800000000  0.8198016299999999  0.2851398800000000   0.3130199600000000  0.4932183200000000  0.2851398800000000   0.1801983700000000  0.6869800400000000  0.2851398800000000   0.8198016299999999  0.5067816800000000  0.2148601200000000   0.6869800400000000  0.1801983700000000  0.2148601200000000   0.4932183200000000  0.3130199600000000  0.2148601200000000   0.1598849900000000  0.5135316999999999  0.0481934500000000   0.3536467100000000  0.8401150100000000  0.0481934500000000   0.4864683000000000  0.6463532900000000  0.0481934500000000   0.8468650400000000  0.8265516600000000  0.1184732200000000   0.1734483400000000  0.0203133800000000  0.1184732200000000   0.9796866200000000  0.1531349600000000  0.1184732200000000   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   0.7026588300000001  0.0359921600000000  0.4166666700000000   0.3333333300000000  0.2973411700000000  0.4166666700000000   0.9640078399999999  0.6666666700000000  0.4166666700000000   0.2973411700000000  0.9640078399999999  0.5833333300000000   0.6666666700000000  0.7026588300000001  0.5833333300000000   0.0359921600000000  0.3333333300000000  0.5833333300000000   0.3693254900000000  0.3693254900000000  0.7500000000000000   0.0000000000000000  0.6306745100000000  0.7500000000000000   0.6306745100000000  0.0000000000000000  0.7500000000000000   0.9640078399999999  0.2973411700000000  0.9166666700000000   0.3333333300000000  0.0359921600000000  0.9166666700000000   0.7026588300000001  0.6666666700000000  0.9166666700000000   0.0359921600000000  0.7026588300000001  0.0833333300000000   0.6666666700000000  0.9640078399999999  0.0833333300000000   0.2973411700000000  0.3333333300000000  0.0833333300000000   0.6306745100000000  0.6306745100000000  0.2500000000000000   0.0000000000000000  0.3693254900000000  0.2500000000000000   0.3693254900000000  0.0000000000000000  0.2500000000000000   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  0.6666666700000000vasp-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