# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4d0d38f3-4b57-4b84-b712-ab6b0cb4ce17/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 RbNa3Li12(SiO4)4 / I4/m (87) / materials id 17240](https://mdr.nims.go.jp/datasets/437ac5d6-9a1a-48a7-b1e8-e5f98a5884de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>   4</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 O Na Si Rb   1.0    10.8624533200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8624533200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2958382300000002 Li O Na Si Rb  24  32   6   8   2Direct   0.7845885200000000  0.4268495700000000  0.5000000000000000   0.0731504300000000  0.2845885200000000  0.0000000000000000   0.2154114800000000  0.5731504300000000  0.5000000000000000   0.9268495700000000  0.7154114800000000  0.0000000000000000   0.8926422400000000  0.2340174500000000  0.7436252100000000   0.7340174500000001  0.6073577600000000  0.2436252100000000   0.1073577600000000  0.7659825500000000  0.2563747900000000   0.1073577600000000  0.7659825500000000  0.7436252100000000   0.8926422400000000  0.2340174500000000  0.2563747900000000   0.7340174500000001  0.6073577600000000  0.7563747900000000   0.2659825500000000  0.3926422400000000  0.7563747900000000   0.2659825500000000  0.3926422400000000  0.2436252100000000   0.2845885200000000  0.9268495700000000  0.0000000000000000   0.5731504300000000  0.7845885200000000  0.5000000000000000   0.7154114800000000  0.0731504300000000  0.0000000000000000   0.4268495700000000  0.2154114800000000  0.5000000000000000   0.3926422400000000  0.7340174500000001  0.2436252100000000   0.2340174500000000  0.1073577600000000  0.7436252100000000   0.6073577600000000  0.2659825500000000  0.7563747900000000   0.6073577600000000  0.2659825500000000  0.2436252100000000   0.3926422400000000  0.7340174500000001  0.7563747900000000   0.2340174500000000  0.1073577600000000  0.2563747900000000   0.7659825500000000  0.8926422400000000  0.2563747900000000   0.7659825500000000  0.8926422400000000  0.7436252100000000   0.9165993200000000  0.8040109100000000  0.7174578600000000   0.6959890900000000  0.4165993200000000  0.2174578600000000   0.0834006800000000  0.1959890900000000  0.7174578600000000   0.3040109100000000  0.5834006800000000  0.2174578600000000   0.3040109100000000  0.5834006800000000  0.7825421400000000   0.0834006800000000  0.1959890900000000  0.2825421400000000   0.6959890900000000  0.4165993200000000  0.7825421400000000   0.9165993200000000  0.8040109100000000  0.2825421400000000   0.1607023300000000  0.4340016500000000  0.0000000000000000   0.9340016500000000  0.3392976700000000  0.5000000000000000   0.0659983500000000  0.6607023300000000  0.5000000000000000   0.8392976700000000  0.5659983500000000  0.0000000000000000   0.1745634400000000  0.3934044200000000  0.5000000000000000   0.8934044200000000  0.3254365600000000  0.0000000000000000   0.1065955800000000  0.6745634400000000  0.0000000000000000   0.8254365600000000  0.6065955800000000  0.5000000000000000   0.4165993200000000  0.3040109100000000  0.2174578600000000   0.1959890900000000  0.9165993200000000  0.7174578600000000   0.5834006800000000  0.6959890900000000  0.2174578600000000   0.8040109100000000  0.0834006800000000  0.7174578600000000   0.8040109100000000  0.0834006800000000  0.2825421400000000   0.5834006800000000  0.6959890900000000  0.7825421400000000   0.1959890900000000  0.9165993200000000  0.2825421400000000   0.4165993200000000  0.3040109100000000  0.7825421400000000   0.6607023300000000  0.9340016500000000  0.5000000000000000   0.4340016500000000  0.8392976700000000  0.0000000000000000   0.5659983500000000  0.1607023300000000  0.0000000000000000   0.3392976700000000  0.0659983500000000  0.5000000000000000   0.6745634400000000  0.8934044200000000  0.0000000000000000   0.3934044200000000  0.8254365600000000  0.5000000000000000   0.6065955800000000  0.1745634400000000  0.5000000000000000   0.3254365600000000  0.1065955800000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0746751900000000  0.2802029100000000  0.5000000000000000   0.2197970900000000  0.5746751900000000  0.0000000000000000   0.7802029100000000  0.4253248100000000  0.0000000000000000   0.9253248100000000  0.7197970899999999  0.5000000000000000   0.5746751900000000  0.7802029100000000  0.0000000000000000   0.7197970899999999  0.0746751900000000  0.5000000000000000   0.2802029100000000  0.9253248100000000  0.5000000000000000   0.4253248100000000  0.2197970900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     2     2     3 0.000 0.000 0.000