# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/468003c6-c36b-4496-81a4-c213f269b1ab/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 Rb2Be2Si2O7 / Pnn2 (34) / materials id 557027](https://mdr.nims.go.jp/datasets/5886804b-a72a-4d59-bdb0-a84fc09f9c05)

## 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>  16</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>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </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>  56</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/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 Rb Be Si O   1.0     5.1554276300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3562290099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9335067000000006 Rb Be Si O   4   4   4  14Direct   0.5000000000000000  0.0000000000000000  0.4466770200000000   0.0000000000000000  0.0000000000000000  0.9976430200000000   0.0000000000000000  0.5000000000000000  0.9466770200000000   0.5000000000000000  0.5000000000000000  0.4976430200000000   0.5034688199999999  0.2439254000000000  0.8110649500000000   0.9965311800000000  0.7439254000000000  0.3110649500000000   0.0034688200000000  0.2560746000000000  0.3110649500000000   0.4965311800000000  0.7560746000000000  0.8110649500000000   0.9970845500000000  0.8024530100000000  0.6422359300000000   0.0029154500000000  0.1975469900000000  0.6422359300000000   0.5029154499999999  0.3024530100000000  0.1422359300000000   0.4970845500000000  0.6975469900000000  0.1422359300000000   0.2862025800000000  0.7453211800000000  0.6900863600000000   0.0808769800000000  0.2617887600000000  0.4767657500000000   0.2836576300000000  0.7503424200000000  0.2663985500000000   0.7163423700000000  0.2496575800000000  0.2663985500000000   0.7137974200000000  0.2546788200000000  0.6900863600000000   0.0000000000000000  0.0000000000000000  0.6333768000000000   0.7836576300000000  0.7496575800000000  0.7663985500000000   0.9191230200000000  0.7382112400000000  0.4767657500000000   0.5000000000000000  0.5000000000000000  0.1333768000000000   0.5808769800000000  0.2382112400000000  0.9767657500000000   0.2137974200000000  0.2453211800000000  0.1900863600000000   0.2163423700000000  0.2503424200000000  0.7663985500000000   0.4191230200000000  0.7617887600000000  0.9767657500000000   0.7862025800000000  0.7546788200000000  0.1900863600000000vasp-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