# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0d07124-cdf0-4688-9cc1-03569d9dd994/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 Rb2LiGaF6 / R-3m (166) / materials id 14638](https://mdr.nims.go.jp/datasets/1003961f-bb19-4116-a298-7d54aac4dadf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</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 = 648.744200     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 Li F Ga Rb   1.0     5.8542115700000004    0.0000000000000000    0.0000000000000000    -2.9271057800000002    5.0698959300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.4882081999999990 Li F Ga Rb   6  36   6  12Direct   0.6666666700000000  0.3333333300000000  0.9292127900000000   0.6666666700000000  0.3333333300000000  0.7374538700000000   0.3333333300000000  0.6666666700000000  0.2625461300000000   0.3333333300000000  0.6666666700000000  0.0707872100000000   0.0000000000000000  0.0000000000000000  0.5958794600000000   0.0000000000000000  0.0000000000000000  0.4041205400000000   0.3127202100000000  0.1563601100000000  0.9618228100000000   0.0206131200000000  0.5103065600000001  0.7048438600000000   0.8436398899999999  0.1563601100000000  0.9618228100000000   0.8436398899999999  0.6872797900000001  0.9618228100000000   0.4896934400000000  0.5103065600000001  0.7048438600000000   0.4896934400000000  0.9793868800000000  0.7048438600000000   0.5182095200000000  0.0364190500000000  0.8742465900000000   0.5182095200000000  0.4817904800000000  0.8742465900000000   0.9635809500000000  0.4817904800000000  0.8742465900000000   0.3697523900000000  0.1848761900000000  0.7924200700000000   0.8151238100000000  0.6302476100000001  0.7924200700000000   0.8151238100000000  0.1848761900000000  0.7924200700000000   0.9793868800000000  0.4896934400000000  0.2951561400000000   0.6872797900000001  0.8436398899999999  0.0381771900000000   0.5103065600000001  0.4896934400000000  0.2951561400000000   0.5103065600000001  0.0206131200000000  0.2951561400000000   0.1563601100000000  0.8436398899999999  0.0381771900000000   0.1563601100000000  0.3127202100000000  0.0381771900000000   0.1848761900000000  0.3697523900000000  0.2075799300000000   0.1848761900000000  0.8151238100000000  0.2075799300000000   0.6302476100000001  0.8151238100000000  0.2075799300000000   0.0364190500000000  0.5182095200000000  0.1257534100000000   0.4817904800000000  0.9635809500000000  0.1257534100000000   0.4817904800000000  0.5182095200000000  0.1257534100000000   0.6460535500000000  0.8230267700000000  0.6284894700000000   0.3539464500000000  0.1769732300000000  0.3715105300000000   0.1769732300000000  0.8230267700000000  0.6284894700000000   0.1769732300000000  0.3539464500000000  0.6284894700000000   0.8230267700000000  0.1769732300000000  0.3715105300000000   0.8230267700000000  0.6460535500000000  0.3715105300000000   0.8515428600000000  0.7030857200000000  0.5409132600000000   0.8515428600000000  0.1484571400000000  0.5409132600000000   0.2969142800000000  0.1484571400000000  0.5409132600000000   0.7030857200000000  0.8515428600000000  0.4590867400000000   0.1484571400000000  0.2969142800000000  0.4590867400000000   0.1484571400000000  0.8515428600000000  0.4590867400000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.9502184900000000   0.0000000000000000  0.0000000000000000  0.7164481800000000   0.3333333300000000  0.6666666700000000  0.7941514500000000   0.0000000000000000  0.0000000000000000  0.8725152200000000   0.0000000000000000  0.0000000000000000  0.2835518200000000   0.6666666700000000  0.3333333300000000  0.0497815100000000   0.0000000000000000  0.0000000000000000  0.1274847800000000   0.6666666700000000  0.3333333300000000  0.2058485500000000   0.6666666700000000  0.3333333300000000  0.6168851600000000   0.3333333300000000  0.6666666700000000  0.3831148400000000   0.6666666700000000  0.3333333300000000  0.4608181100000000   0.3333333300000000  0.6666666700000000  0.5391818900000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     1 0.000 0.000 0.000