# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b432d339-af3a-432b-b356-f07fd1f96a15/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 LiIn(SiO3)2 / C2/c (15) / materials id 6240](https://mdr.nims.go.jp/datasets/15a6d4b5-be42-47f5-8c5b-c862df93a685)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 Si In   1.0     9.8032877400000000    0.0000000000000000    0.0156311200000000     0.0000000000000000    9.1135511000000005    0.0000000000000000    -1.9001352400000000    0.0000000000000000    5.0606343499999999 Li O Si In   4  24   8   4Direct   0.5000000000000000  0.7416420300000000  0.7500000000000000   0.5000000000000000  0.2583579700000000  0.2500000000000000   0.0000000000000000  0.2416420300000000  0.7500000000000000   0.0000000000000000  0.7583579700000000  0.2500000000000000   0.3548677600000000  0.0213566800000000  0.5425964300000000   0.3548677600000000  0.9786433200000000  0.0425964300000000   0.6451322400000000  0.9786433200000000  0.4574035700000000   0.6451322400000000  0.0213566800000000  0.9574035700000000   0.8776427000000000  0.9171983700000000  0.3360071000000000   0.3734933500000000  0.7560566399999999  0.3722312400000000   0.1223573000000000  0.0828016300000000  0.6639929000000000   0.8776427000000000  0.0828016300000000  0.8360071000000000   0.1223573000000000  0.9171983700000000  0.1639929000000000   0.6265066500000001  0.2439433600000000  0.6277687599999999   0.3734933500000000  0.2439433600000000  0.8722312400000000   0.6265066500000001  0.7560566399999999  0.1277687600000000   0.8548677600000000  0.5213566800000000  0.5425964300000000   0.8548677600000000  0.4786433200000000  0.0425964300000000   0.1451322400000000  0.4786433200000000  0.4574035700000000   0.1451322400000000  0.5213566800000000  0.9574035700000000   0.3776427000000000  0.4171983700000000  0.3360071000000000   0.8734933499999999  0.2560566400000000  0.3722312400000000   0.6223573000000000  0.5828016300000001  0.6639929000000000   0.3776427000000000  0.5828016300000001  0.8360071000000000   0.6223573000000000  0.4171983700000000  0.1639929000000000   0.1265066500000000  0.7439433600000001  0.6277687599999999   0.8734933499999999  0.7439433600000001  0.8722312400000000   0.1265066500000000  0.2560566400000000  0.1277687600000000   0.6972775400000000  0.0849463500000000  0.7198542200000000   0.3027224600000000  0.9150536499999999  0.2801457800000000   0.6972775400000000  0.9150536499999999  0.2198542200000000   0.3027224600000000  0.0849463500000000  0.7801457800000000   0.1972775400000000  0.5849463500000001  0.7198542200000000   0.8027224600000000  0.4150536500000000  0.2801457800000000   0.1972775400000000  0.4150536500000000  0.2198542200000000   0.8027224600000000  0.5849463500000001  0.7801457800000000   0.5000000000000000  0.3919446600000000  0.7500000000000000   0.5000000000000000  0.6080553399999999  0.2500000000000000   0.0000000000000000  0.8919446600000001  0.7500000000000000   0.0000000000000000  0.1080553400000000  0.2500000000000000vasp-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     4 0.000 0.000 0.000