# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7223222b-ea64-4901-9ffa-09caf0baaa4f/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 Rb2Bi4O7 / C2/c (15) / materials id 556735](https://mdr.nims.go.jp/datasets/4cbff71a-f22b-48a5-abbd-a8896153424f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  64</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c> 112</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 Bi O   1.0    20.4413444899999988    0.0000000000000000   -0.0844549500000000     0.0000000000000000   12.8858884499999995    0.0000000000000000    -1.2018843100000001    0.0000000000000000   15.4814791799999991 Rb Bi O  32  64 112Direct   0.4152887700000000  0.0466665800000000  0.2896428000000000   0.6733119800000000  0.6958666600000001  0.7907784400000000   0.5847112300000000  0.0466665800000000  0.2103572000000000   0.6636151600000000  0.2060583200000000  0.7900183000000001   0.4152887700000000  0.9533334200000000  0.7896428000000000   0.3266880200000000  0.3041333400000000  0.2092215600000000   0.6636151600000000  0.7939416800000000  0.2900183000000000   0.0807820600000000  0.9482260900000000  0.7136205600000001   0.5847112300000000  0.9533334200000000  0.7103572000000000   0.3266880200000000  0.6958666600000001  0.7092215600000000   0.9192179400000000  0.9482260900000000  0.7863794400000000   0.3363848400000000  0.7939416800000000  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0.8522708100000000vasp-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     1     2     1 0.000 0.000 0.000