# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2eb68a8c-31c5-4c44-afb5-360139fd1aff/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 Li2MgSiO4 / P2_1/c (14) / materials id 11189](https://mdr.nims.go.jp/datasets/e4e06c22-6368-4762-86f3-4e6ce17e5bea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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 Mg Si   1.0     4.9831215799999997    0.0000000000000000    0.0054901000000000     0.0000000000000000   10.7025972100000004    0.0000000000000000    -4.9274606800000003    0.0000000000000000    6.2752486300000001 Li O Mg Si   8  16   4   4Direct   0.3109957100000000  0.1621872300000000  0.0028887300000000   0.6890042900000000  0.6621872300000000  0.4971112700000000   0.6890042900000000  0.8378127700000000  0.9971112700000000   0.3109957100000000  0.3378127700000000  0.5028887300000000   0.4661806400000000  0.0746219000000000  0.7623130800000000   0.5338193600000001  0.5746219000000000  0.7376869200000000   0.5338193600000001  0.9253781000000000  0.2376869200000000   0.4661806400000000  0.4253781000000000  0.2623130800000000   0.2564548800000000  0.8392762400000000  0.9617775100000000   0.7435451200000001  0.1607237600000000  0.0382224900000000   0.2564548800000000  0.6607237600000000  0.4617775100000000   0.3949793100000000  0.4101588400000000  0.7517266300000001   0.7435451200000001  0.3392762400000000  0.5382224900000000   0.1731488200000000  0.1596584600000000  0.4675851500000000   0.8268511800000000  0.6596584599999999  0.0324148500000000   0.8268511800000000  0.8403415400000001  0.5324148500000000   0.9543770499999999  0.5581991399999999  0.7483579400000000   0.6050206900000000  0.9101588400000000  0.7482733699999999   0.6050206900000000  0.5898411600000000  0.2482733700000000   0.3949793100000000  0.0898411600000000  0.2517266300000000   0.9543770499999999  0.9418008600000000  0.2483579400000000   0.0456229500000000  0.0581991400000000  0.7516420600000000   0.0456229500000000  0.4418008600000000  0.2516420600000000   0.1731488200000000  0.3403415400000000  0.9675851500000000   0.8080299000000000  0.1650343700000000  0.5002942200000000   0.1919701000000000  0.8349656300000000  0.4997057800000000   0.8080299000000000  0.3349656300000000  0.0002942200000000   0.1919701000000000  0.6650343700000000  0.9997057800000000   0.9363342700000000  0.9133819400000001  0.7491980200000000   0.9363342700000000  0.5866180599999999  0.2491980200000000   0.0636657300000000  0.0866180600000000  0.2508019800000000   0.0636657300000000  0.4133819400000000  0.7508019800000000vasp-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     5     2     3 0.000 0.000 0.000