# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f15e8f9-1711-4a07-ac95-e10224b14d17/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 Rb2Na2SiO4 / Pbca (61) / materials id 559711](https://mdr.nims.go.jp/datasets/a1de06ad-ab60-4160-bbd0-95a063089890)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 Na Si O   1.0     9.8270885999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9270013299999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1459258899999991 Rb Na Si O  16  16   8  32Direct   0.6402575600000000  0.1508372400000000  0.6361041100000000   0.1402575600000000  0.3491627600000000  0.3638958900000000   0.2972574000000000  0.9372480200000000  0.0354504100000000   0.7027426000000000  0.4372480200000000  0.4645495900000000   0.7972574000000000  0.5627519800000000  0.9645495900000000   0.3597424400000000  0.6508372400000000  0.8638958900000000   0.6402575600000000  0.3491627600000000  0.1361041100000000   0.1402575600000000  0.1508372400000000  0.8638958900000000   0.8597424400000000  0.8491627600000000  0.1361041100000000   0.2972574000000000  0.5627519800000000  0.5354504099999999   0.7027426000000000  0.0627519800000000  0.9645495900000000   0.3597424400000000  0.8491627600000000  0.3638958900000000   0.2027426000000000  0.0627519800000000  0.5354504099999999   0.2027426000000000  0.4372480200000000  0.0354504100000000   0.7972574000000000  0.9372480200000000  0.4645495900000000   0.8597424400000000  0.6508372400000000  0.6361041100000000   0.0339294400000000  0.7484341100000000  0.9065578400000001   0.9660705600000000  0.2515658900000000  0.0934421600000000   0.9084543400000000  0.9509774900000000  0.7459123200000000   0.0339294400000000  0.7515658900000000  0.4065578400000000   0.9084543400000000  0.5490225100000000  0.2459123200000000   0.5915456600000000  0.0490225100000000  0.2459123200000000   0.4084543400000000  0.5490225100000000  0.2540876800000000   0.0915456600000000  0.0490225100000000  0.2540876800000000   0.5339294400000000  0.7484341100000000  0.5934421599999999   0.0915456600000000  0.4509774900000000  0.7540876800000000   0.4660705600000000  0.2484341100000000  0.9065578400000001   0.4660705600000000  0.2515658900000000  0.4065578400000000   0.5339294400000000  0.7515658900000000  0.0934421600000000   0.5915456600000000  0.4509774900000000  0.7459123200000000   0.9660705600000000  0.2484341100000000  0.5934421599999999   0.4084543400000000  0.9509774900000000  0.7540876800000000   0.1581838300000000  0.8044411499999999  0.6822386800000000   0.3418161700000000  0.3044411500000000  0.6822386800000000   0.1581838300000000  0.6955588500000001  0.1822386800000000   0.6581838300000000  0.6955588500000001  0.3177613200000000   0.6581838300000000  0.8044411499999999  0.8177613200000000   0.3418161700000000  0.1955588500000000  0.1822386800000000   0.8418161700000000  0.3044411500000000  0.8177613200000000   0.8418161700000000  0.1955588500000000  0.3177613200000000   0.8408365200000000  0.1056444700000000  0.1967655300000000   0.8782029200000000  0.1622745300000000  0.7738350500000000   0.4610433700000000  0.1472563100000000  0.0880258300000000   0.1591634800000000  0.6056444700000000  0.3032344700000000   0.1890306800000000  0.3101911800000000  0.6191588500000000   0.0389566300000000  0.8527436900000001  0.5880258300000001   0.3109693200000000  0.6898088200000000  0.1191588500000000   0.6890306800000000  0.3101911800000000  0.8808411500000000   0.9610433700000000  0.3527436900000000  0.9119741700000000   0.3782029200000000  0.3377254700000000  0.2261649500000000   0.6890306800000000  0.1898088200000000  0.3808411500000000   0.8109693200000000  0.8101911800000000  0.8808411500000000   0.4610433700000000  0.3527436900000000  0.5880258300000001   0.9610433700000000  0.1472563100000000  0.4119741700000000   0.8408365200000000  0.3943555300000000  0.6967655300000000   0.5389566299999999  0.8527436900000001  0.9119741700000000   0.6591634800000000  0.6056444700000000  0.1967655300000000   0.3782029200000000  0.1622745300000000  0.7261649500000000   0.1591634800000000  0.8943555300000000  0.8032344700000000   0.6591634800000000  0.8943555300000000  0.6967655300000000   0.8782029200000000  0.3377254700000000  0.2738350500000000   0.3109693200000000  0.8101911800000000  0.6191588500000000   0.3408365200000000  0.3943555300000000  0.8032344700000000   0.6217970800000000  0.6622745299999999  0.7738350500000000   0.1217970800000000  0.8377254700000000  0.2261649500000000   0.1890306800000000  0.1898088200000000  0.1191588500000000   0.3408365200000000  0.1056444700000000  0.3032344700000000   0.5389566299999999  0.6472563099999999  0.4119741700000000   0.0389566300000000  0.6472563099999999  0.0880258300000000   0.8109693200000000  0.6898088200000000  0.3808411500000000   0.6217970800000000  0.8377254700000000  0.2738350500000000   0.1217970800000000  0.6622745299999999  0.7261649500000000vasp-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