# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35b779a3-d402-45ce-ae63-2698ab8739a9/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 / P6_422 (181) / materials id 6326](https://mdr.nims.go.jp/datasets/4e6b657e-f185-4100-8fe1-d27aba10d7e4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</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    10.5159397800000001    0.0000000000000000    0.0000000000000000    -5.2579698900000000    9.1070709900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3194557099999997 Li O Al Si  12  48  12  12Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.6666666700000000   0.0000000000000000  0.5000000000000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.8333333300000000   0.5000000000000000  0.0000000000000000  0.3271765900000000   0.5000000000000000  0.5000000000000000  0.9938432600000000   0.0000000000000000  0.5000000000000000  0.6605099300000000   0.5000000000000000  0.0000000000000000  0.6728234100000000   0.5000000000000000  0.5000000000000000  0.3394900700000000   0.0000000000000000  0.5000000000000000 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0.1970789400000000  0.2412400800000000   0.9147363200000000  0.8029210600000000  0.2412400800000000   0.8881847400000000  0.0852636800000000  0.9079067500000000   0.1970789400000000  0.1118152600000000  0.5745734200000000   0.3984962300000000  0.0947164500000000  0.4054117200000000   0.3037797800000000  0.3984962300000000  0.0720783900000000   0.0947164500000000  0.6962202200000001  0.7387450500000000   0.9052835500000000  0.3037797800000000  0.7387450500000000   0.6962202200000001  0.6015037700000000  0.0720783900000000   0.3037797800000000  0.9052835500000000  0.5945882800000000   0.6015037700000000  0.6962202200000001  0.2612549500000000   0.6015037700000000  0.9052835500000000  0.4054117200000000   0.0947164500000000  0.3984962300000000  0.9279216100000000   0.9052835500000000  0.6015037700000000  0.9279216100000000   0.6962202200000001  0.0947164500000000  0.5945882800000000   0.2938313400000000  0.8928115599999999  0.0693741700000000   0.2503215000000000  0.2503215000000000  0.1666666700000000   0.0000000000000000  0.7496785000000000  0.8333333300000000   0.0000000000000000  0.2503215000000000  0.8333333300000000   0.2503215000000000  0.0000000000000000  0.5000000000000000   0.7496785000000000  0.7496785000000000  0.1666666700000000   0.7496785000000000  0.0000000000000000  0.5000000000000000   0.2516426300000000  0.5032852500000000  0.5000000000000000   0.7483573700000000  0.2516426300000000  0.1666666700000000   0.5032852500000000  0.2516426300000000  0.8333333300000000   0.4967147500000000  0.7483573700000000  0.8333333300000000   0.2516426300000000  0.7483573700000000  0.1666666700000000   0.7483573700000000  0.4967147500000000  0.5000000000000000   0.2478174000000000  0.0000000000000000  0.0000000000000000   0.2478174000000000  0.2478174000000000  0.6666666700000000   0.0000000000000000  0.7521826000000000  0.3333333300000000   0.0000000000000000  0.2478174000000000  0.3333333300000000   0.7521826000000000  0.7521826000000000  0.6666666700000000   0.7521826000000000  0.0000000000000000  0.0000000000000000   0.2476768500000000  0.4953536800000000  0.0000000000000000   0.7523231500000001  0.2476768500000000  0.6666666700000000   0.4953536800000000  0.2476768500000000  0.3333333300000000   0.5046463200000000  0.7523231500000001  0.3333333300000000   0.2476768500000000  0.7523231500000001  0.6666666700000000   0.7523231500000001  0.5046463200000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000