# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b3b97926-daac-4b7f-b8e7-29a809f82d83/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 RbTa(PO4)2 / C2/m (12) / materials id 554412](https://mdr.nims.go.jp/datasets/548b888d-f1d3-4e06-ad4b-0be60eaacb5d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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/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 Ta P O   1.0     8.7269340500000006    0.0000000000000000    0.0246024200000000     0.0000000000000000    5.2443601199999996    0.0000000000000000    -0.4539058300000000    0.0000000000000000    8.4331780599999995 Rb Ta P O   2   2   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3547773700000000  0.0000000000000000  0.7037924200000000   0.6452226300000000  0.0000000000000000  0.2962075800000000   0.8547773700000000  0.5000000000000000  0.7037924200000000   0.1452226300000000  0.5000000000000000  0.2962075800000000   0.6812543099999999  0.0000000000000000  0.1263258600000000   0.4506583400000000  0.2372941000000000  0.6564396299999999   0.5493416600000001  0.7627059000000000  0.3435603700000000   0.4506583400000000  0.7627059000000000  0.6564396299999999   0.5493416600000001  0.2372941000000000  0.3435603700000000   0.3187456900000000  0.0000000000000000  0.8736741400000000   0.7896684899999999  0.0000000000000000  0.4138960700000000   0.2103315100000000  0.0000000000000000  0.5861039299999999   0.1812543100000000  0.5000000000000000  0.1263258600000000   0.9506583400000000  0.7372941000000000  0.6564396299999999   0.0493416600000000  0.2627059000000000  0.3435603700000000   0.9506583400000000  0.2627059000000000  0.6564396299999999   0.0493416600000000  0.7372941000000000  0.3435603700000000   0.8187456900000000  0.5000000000000000  0.8736741400000000   0.2896684900000000  0.5000000000000000  0.4138960700000000   0.7103315100000001  0.5000000000000000  0.5861039299999999vasp-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     4     2 0.000 0.000 0.000