# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f0df49a-54e3-4284-a65f-7a3a2599177e/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 Rb4SnO3 / Pbca (61) / materials id 769368](https://mdr.nims.go.jp/datasets/19301324-c614-404f-9719-ac400eeaf87d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Rb Sn O   1.0     6.7304413700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7898358400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9040183599999985 Rb Sn O  32   8  24Direct   0.0344790100000000  0.1113748800000000  0.2047558000000000   0.0344790100000000  0.3886251200000000  0.7047558000000000   0.1242472400000000  0.8250199700000000  0.1590580400000000   0.1242472400000000  0.6749800300000000  0.6590580400000000   0.2263998200000000  0.1905215700000000  0.4435691900000000   0.2263998200000000  0.3094784300000000  0.9435691900000001   0.2401751800000000  0.0566845200000000  0.0371591300000000   0.2401751800000000  0.4433154800000000  0.5371591300000000   0.2598248200000000  0.5566845200000000  0.0371591300000000   0.2598248200000000  0.9433154800000000  0.5371591300000000   0.2736001800000000  0.6905215700000000  0.4435691900000000   0.2736001800000000  0.8094784300000000  0.9435691900000001   0.3757527600000000  0.3250199700000000  0.1590580400000000   0.3757527600000000  0.1749800300000000  0.6590580400000000   0.4655209900000000  0.6113748800000001  0.2047558000000000   0.4655209900000000  0.8886251200000000  0.7047558000000000   0.5344790100000000  0.1113748800000000  0.2952442000000000   0.5344790100000000  0.3886251200000000  0.7952442000000000   0.6242472400000000  0.8250199700000000  0.3409419600000000   0.6242472400000000  0.6749800300000000  0.8409419600000000   0.7263998199999999  0.1905215700000000  0.0564308100000000   0.7263998199999999  0.3094784300000000  0.5564308099999999   0.7401751800000000  0.0566845200000000  0.4628408700000000   0.7401751800000000  0.4433154800000000  0.9628408700000000   0.7598248200000000  0.5566845200000000  0.4628408700000000   0.7598248200000000  0.9433154800000000  0.9628408700000000   0.7736001800000000  0.6905215700000000  0.0564308100000000   0.7736001800000000  0.8094784300000000  0.5564308099999999   0.8757527600000000  0.3250199700000000  0.3409419600000000   0.8757527600000000  0.1749800300000000  0.8409419600000000   0.9655209900000000  0.6113748800000001  0.2952442000000000   0.9655209900000000  0.8886251200000000  0.7952442000000000   0.1066902100000000  0.9342721000000000  0.3530481500000000   0.1066902100000000  0.5657279000000000  0.8530481500000000   0.3933097900000000  0.0657279000000000  0.8530481500000000   0.3933097900000000  0.4342721000000000  0.3530481500000000   0.6066902100000000  0.9342721000000000  0.1469518500000000   0.6066902100000000  0.5657279000000000  0.6469518500000000   0.8933097900000000  0.4342721000000000  0.1469518500000000   0.8933097900000000  0.0657279000000000  0.6469518500000000   0.0349743600000000  0.5897577300000000  0.1555077800000000   0.0349743600000000  0.9102422700000000  0.6555077800000000   0.0438187800000000  0.3576219300000000  0.0687451700000000   0.0438187800000000  0.1423780700000000  0.5687451700000000   0.1328026200000000  0.4796453400000000  0.4001968400000000   0.1328026200000000  0.0203546600000000  0.9001968400000000   0.3671973800000000  0.9796453400000000  0.4001968400000000   0.3671973800000000  0.5203546600000000  0.9001968400000000   0.4561812200000000  0.8576219300000000  0.0687451700000000   0.4561812200000000  0.6423780700000000  0.5687451700000000   0.4650256400000000  0.0897577300000000  0.1555077800000000   0.4650256400000000  0.4102422700000000  0.6555077800000000   0.5349743600000000  0.5897577300000000  0.3444922200000000   0.5349743600000000  0.9102422700000000  0.8444922200000000   0.5438187799999998  0.1423780700000000  0.9312548300000000   0.5438187799999998  0.3576219300000000  0.4312548300000000   0.6328026200000000  0.4796453400000000  0.0998031600000000   0.6328026200000000  0.0203546600000000  0.5998031600000000   0.8671973800000000  0.5203546600000000  0.5998031600000000   0.8671973800000000  0.9796453400000000  0.0998031600000000   0.9561812200000001  0.6423780700000000  0.9312548300000000   0.9561812200000001  0.8576219300000000  0.4312548300000000   0.9650256400000000  0.0897577300000000  0.3444922200000000   0.9650256400000000  0.4102422700000000  0.8444922200000000vasp-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     3     2     1 0.000 0.000 0.000