# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b76582c2-679a-4af0-967c-2a6432a0f2e3/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 LiAl(SiO3)2 / C2/c (15) / materials id 6340](https://mdr.nims.go.jp/datasets/8c844ba6-0d14-494d-873e-039543e16637)

## 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>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Al Si   1.0     9.5247607900000002    0.0000000000000000    0.0128606000000000     0.0000000000000000    8.3863603100000006    0.0000000000000000    -1.8330857400000000    0.0000000000000000    4.8987680400000002 Li O Al Si   4  24   4   8Direct   0.0000000000000000  0.2734817500000000  0.7500000000000000   0.0000000000000000  0.7265182500000000  0.2500000000000000   0.5000000000000000  0.7734817500000000  0.7500000000000000   0.5000000000000000  0.2265182500000000  0.2500000000000000   0.8563820000000000  0.4820238900000000  0.5650449900000001   0.8563820000000000  0.5179761100000000  0.0650449900000000   0.1436180000000000  0.5179761100000000  0.4349550100000000   0.1436180000000000  0.4820238900000000  0.9349550100000000   0.3917578700000000  0.4164726400000000  0.3582159800000000   0.8641137000000000  0.2309607400000000  0.2974944200000000   0.6082421300000000  0.5835273599999999  0.6417840200000000   0.3917578700000000  0.5835273599999999  0.8582159800000000   0.6082421300000000  0.4164726400000000  0.1417840200000000   0.1358863000000000  0.7690392600000000  0.7025055800000000   0.8641137000000000  0.7690392600000000  0.7974944200000000   0.1358863000000000  0.2309607400000000  0.2025055800000000   0.3563820000000000  0.9820238900000000  0.5650449900000001   0.3563820000000000  0.0179761100000000  0.0650449900000000   0.6436180000000000  0.0179761100000000  0.4349550100000000   0.6436180000000000  0.9820238900000000  0.9349550100000000   0.8917578700000000  0.9164726400000001  0.3582159800000000   0.3641137000000000  0.7309607400000000  0.2974944200000000   0.1082421300000000  0.0835273600000000  0.6417840200000000   0.8917578700000000  0.0835273600000000  0.8582159800000000   0.1082421300000000  0.9164726400000001  0.1417840200000000   0.6358863000000000  0.2690392600000000  0.7025055800000000   0.3641137000000000  0.2690392600000000  0.7974944200000000   0.6358863000000000  0.7309607400000000  0.2025055800000000   0.0000000000000000  0.9080516000000000  0.7500000000000000   0.0000000000000000  0.0919484000000000  0.2500000000000000   0.5000000000000000  0.4080516000000000  0.7500000000000000   0.5000000000000000  0.5919483999999999  0.2500000000000000   0.7931230499999999  0.4058249500000000  0.2569877400000000   0.2068769500000000  0.4058249500000000  0.2430122600000000   0.7931230499999999  0.5941750500000000  0.7569877400000000   0.2068769500000000  0.5941750500000000  0.7430122600000000   0.2931230500000000  0.9058249500000000  0.2569877400000000   0.7068769500000001  0.9058249500000000  0.2430122600000000   0.2931230500000000  0.0941750500000000  0.7569877400000000   0.7068769500000001  0.0941750500000000  0.7430122600000000vasp-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