# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/38e8fc94-2402-48ff-8cf1-bb1774046e61/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 Rb5SiHO5 / C2/m (12) / materials id 861513](https://mdr.nims.go.jp/datasets/41a53218-0501-44cc-95db-7fc3492086c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 Si H O   1.0     7.4110928899999999    0.0000000000000000   -0.0103728500000000     0.0000000000000000   10.8194064099999991    0.0000000000000000    -3.3709276500000001    0.0000000000000000   11.4804693100000001 Rb Si H O  20   4   4  20Direct   0.2705440800000000  0.0000000000000000  0.5315786499999999   0.3494592100000000  0.7402518600000000  0.6975129600000001   0.3494592100000000  0.2597481400000000  0.6975129600000001   0.7881175700000000  0.0000000000000000  0.8973190200000000   0.5000000000000000  0.8080660400000000  0.0000000000000000   0.5000000000000000  0.1919339600000000  0.0000000000000000   0.2118824300000000  0.0000000000000000  0.1026809800000000   0.6505407900000000  0.7402518600000000  0.3024870400000000   0.6505407900000000  0.2597481400000000  0.3024870400000000   0.7294559199999999  0.0000000000000000  0.4684213500000000   0.7705440800000000  0.5000000000000000  0.5315786499999999   0.8494592100000000  0.2402518600000000  0.6975129600000001   0.8494592100000000  0.7597481400000000  0.6975129600000001   0.2881175700000000  0.5000000000000000  0.8973190200000000   0.0000000000000000  0.3080660400000000  0.0000000000000000   0.0000000000000000  0.6919339600000001  0.0000000000000000   0.7118824300000000  0.5000000000000000  0.1026809800000000   0.1505407900000000  0.2402518600000000  0.3024870400000000   0.1505407900000000  0.7597481400000000  0.3024870400000000   0.2294559200000000  0.5000000000000000  0.4684213500000000   0.1702664500000000  0.0000000000000000  0.8041296400000000   0.8297335500000000  0.0000000000000000  0.1958703600000000   0.6702664500000000  0.5000000000000000  0.8041296400000000   0.3297335500000000  0.5000000000000000  0.1958703600000000   0.5000000000000000  0.7117597800000000  0.5000000000000000   0.5000000000000000  0.2882402200000000  0.5000000000000000   0.0000000000000000  0.2117597800000000  0.5000000000000000   0.0000000000000000  0.7882402200000000  0.5000000000000000   0.5000000000000000  0.8020872700000000  0.5000000000000000   0.5000000000000000  0.1979127300000000  0.5000000000000000   0.0207762100000000  0.0000000000000000  0.6710617999999999   0.3920827600000000  0.0000000000000000  0.7984502600000000   0.1294610300000000  0.8750351500000000  0.8753009500000000   0.1294610300000000  0.1249648500000000  0.8753009500000000   0.8705389700000000  0.8750351500000000  0.1246990500000000   0.8705389700000000  0.1249648500000000  0.1246990500000000   0.6079172400000000  0.0000000000000000  0.2015497400000000   0.9792237900000000  0.0000000000000000  0.3289382000000000   0.0000000000000000  0.3020872700000000  0.5000000000000000   0.0000000000000000  0.6979127300000000  0.5000000000000000   0.5207762100000000  0.5000000000000000  0.6710617999999999   0.8920827600000000  0.5000000000000000  0.7984502600000000   0.6294610300000000  0.3750351500000000  0.8753009500000000   0.6294610300000000  0.6249648500000000  0.8753009500000000   0.3705389700000000  0.3750351500000000  0.1246990500000000   0.3705389700000000  0.6249648500000000  0.1246990500000000   0.1079172400000000  0.5000000000000000  0.2015497400000000   0.4792237900000000  0.5000000000000000  0.3289382000000000vasp-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     2 0.000 0.000 0.000