# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a83bae9-5e91-47ba-9119-34055ac3184b/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 Rb6Si2O7 / P2_1/c (14) / materials id 18483](https://mdr.nims.go.jp/datasets/ee451972-2b57-4fce-80d1-b375d1bfae75)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Si Rb   1.0     6.7677194800000002    0.0000000000000000    0.0053708700000000     0.0000000000000000    9.2247739600000003    0.0000000000000000    -6.5820499999999997    0.0000000000000000    9.2494316699999999 O Si Rb  14   4  12Direct   0.5050674100000000  0.7222951799999999  0.4352912300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7326033199999999  0.0786407100000000  0.7794733800000000   0.4949325900000000  0.2222951800000000  0.0647087700000000   0.4949325900000000  0.2777048200000000  0.5647087700000000   0.5050674100000000  0.7777048200000000  0.9352912300000000   0.9116504200000000  0.3432937200000000  0.1261440500000000   0.0883495800000000  0.8432937200000000  0.3738559500000000   0.0883495800000000  0.6567062800000000  0.8738559500000000   0.9116504200000000  0.1567062800000000  0.6261440500000000   0.7326033199999999  0.4213592900000000  0.2794733800000000   0.2673966800000000  0.9213592900000001  0.2205266200000000   0.2673966800000000  0.5786407099999999  0.7205266200000000   0.6674411700000000  0.3676604400000000  0.1228931100000000   0.6674411700000000  0.1323395600000000  0.6228931100000000   0.3325588300000000  0.6323395600000000  0.8771068900000000   0.3325588300000000  0.8676604400000000  0.3771068900000000   0.9783813900000000  0.6476507499999999  0.0914235300000000   0.9783813900000000  0.8523492500000001  0.5914235299999999   0.0216186100000000  0.3523492500000000  0.9085764700000000   0.7926791600000000  0.0268348400000000  0.0446455100000000   0.2073208400000000  0.5268348400000000  0.4553544900000000   0.2073208400000000  0.9731651600000000  0.9553544899999999   0.7926791600000000  0.4731651600000000  0.5446455100000001   0.6079822100000001  0.7216158800000000  0.2238229700000000   0.3920177900000000  0.2216158800000000  0.2761770300000000   0.3920177900000000  0.2783841200000000  0.7761770299999999   0.6079822100000001  0.7783841200000000  0.7238229700000001   0.0216186100000000  0.1476507500000000  0.4085764700000000vasp-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     4     2     2 0.000 0.000 0.000