# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ca6df2ea-40bd-4ba7-8578-42c348411b39/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 LiAlSiO4 / Pna2_1 (33) / materials id 559689](https://mdr.nims.go.jp/datasets/3e68b6bc-aad6-4e83-86df-1084c57fe5b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</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>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Al Si O   1.0     9.9849584900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5935850800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9288267000000001 Li Al Si O   4   4   4  16Direct   0.3525715200000000  0.9873381200000000  0.2564167400000000   0.1474284800000000  0.4873381200000000  0.7564167400000000   0.6474284800000000  0.0126618800000000  0.7564167400000000   0.8525715200000000  0.5126618800000000  0.2564167400000000   0.6725735400000000  0.5126431299999998  0.7518334100000000   0.8274264600000000  0.0126431300000000  0.2518334100000000   0.3274264600000000  0.4873568700000000  0.2518334100000000   0.1725735400000000  0.9873568700000001  0.7518334100000000   0.5925242700000000  0.2758984300000000  0.2507788400000000   0.0925242700000000  0.2241015700000000  0.2507788400000000   0.9074757300000000  0.7758984300000000  0.7507788399999999   0.4074757300000000  0.7241015700000000  0.7507788399999999   0.1696908800000000  0.0363487400000000  0.4007122300000000   0.8303091200000000  0.9636512600000000  0.9007122300000000   0.6213481199999999  0.2917817800000000  0.9240576500000000   0.3786518800000000  0.7082182200000000  0.4240576500000000   0.3303091200000000  0.5363487400000000  0.9007122300000000   0.5681057500000000  0.7261453200000000  0.8125762000000000   0.8786518800000001  0.7917817800000000  0.4240576500000000   0.6696908800000000  0.4636512600000000  0.4007122300000000   0.8387027100000000  0.5646827900000000  0.8580249200000000   0.4318942500000000  0.2738546800000000  0.3125762000000000   0.1612972900000000  0.4353172100000000  0.3580249200000000   0.3387027100000000  0.9353172100000000  0.8580249200000000   0.6612972900000000  0.0646827900000000  0.3580249200000000   0.9318942500000000  0.2261453200000000  0.3125762000000000   0.1213481200000000  0.2082182200000000  0.9240576500000000   0.0681057500000000  0.7738546800000000  0.8125762000000000vasp-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     3     4 0.000 0.000 0.000