# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/295b28e6-0f6d-4967-b880-1c4df8c78d09/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 Rb2NaAl3F12 / P2_1/m (11) / materials id 542451](https://mdr.nims.go.jp/datasets/71d3e1da-d5c8-474f-aa50-6892dd3c1042)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Na Al F   1.0     7.1154887899999997    0.0000000000000000   -0.0015235900000000     0.0000000000000000    7.0152666699999999    0.0000000000000000    -0.1823727100000000    0.0000000000000000    9.8743210300000008 Rb Na Al F   4   2   6  24Direct   0.4996994900000000  0.2500000000000000  0.6131005500000000   0.5003005100000000  0.7500000000000000  0.3868994500000000   0.0255181800000000  0.7500000000000000  0.1395185300000000   0.9744818200000001  0.2500000000000000  0.8604814700000000   0.2852672400000000  0.2500000000000000  0.2560685800000000   0.7147327600000000  0.7500000000000000  0.7439314200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7945417200000000  0.2500000000000000  0.2259414800000000   0.2054582800000000  0.7500000000000000  0.7740585200000000   0.4215187400000000  0.2500000000000000  0.9938287400000000   0.5784812600000000  0.7500000000000000  0.0061712600000000   0.0082597300000000  0.2500000000000000  0.1370329200000000   0.9917402700000000  0.7500000000000000  0.8629670800000000   0.0147521000000000  0.7500000000000000  0.4434724100000000   0.9852479000000000  0.2500000000000000  0.5565275900000000   0.4105832400000000  0.7500000000000000  0.6788844100000000   0.5894167600000000  0.2500000000000000  0.3211155900000000   0.6378427500000000  0.0338861500000000  0.8552170800000000   0.3621572500000000  0.5338861499999998  0.1447829200000000   0.3621572500000000  0.9661138500000001  0.1447829200000000   0.6378427500000000  0.4661138500000000  0.8552170800000000   0.7044733500000000  0.0634842700000000  0.1098206300000000   0.2955266500000000  0.5634842700000000  0.8901793700000000   0.2955266500000000  0.9365157300000000  0.8901793700000000   0.7044733500000000  0.4365157300000000  0.1098206300000000   0.7742553200000000  0.9591645800000000  0.5654899200000000   0.2257446800000000  0.4591645800000000  0.4345100800000000   0.2257446800000000  0.0408354200000000  0.4345100800000000   0.7742553200000000  0.5408354200000001  0.5654899200000000   0.1062738100000000  0.5582323800000000  0.6660548100000000   0.8937261900000000  0.0582323800000000  0.3339451900000000   0.8937261900000000  0.4417676200000000  0.3339451900000000   0.1062738100000000  0.9417676200000000  0.6660548100000000vasp-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     3     2 0.000 0.000 0.000