# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d603c5b8-4c59-4243-8c0d-ad1b4174151c/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 Li4ZrO4 / Cmcm (63) / materials id 756344](https://mdr.nims.go.jp/datasets/9402d9b1-690c-4fbd-a650-d02567b74ea7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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/POSCAR-unitcell Li Zr O   1.0     8.1556333100000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2970608800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3767058600000004 Li Zr O  16   4  16Direct   0.6562076700000000  0.5000000000000000  0.0000000000000000   0.6562076700000000  0.5000000000000000  0.5000000000000000   0.8567100300000000  0.7434597300000000  0.2500000000000000   0.8567100300000000  0.2565402700000000  0.7500000000000000   0.1432899700000000  0.7434597300000000  0.2500000000000000   0.1432899700000000  0.2565402700000000  0.7500000000000000   0.3437923300000000  0.5000000000000000  0.0000000000000000   0.3437923300000000  0.5000000000000000  0.5000000000000000   0.1562076700000000  0.0000000000000000  0.0000000000000000   0.1562076700000000  0.0000000000000000  0.5000000000000000   0.3567100300000000  0.2434597300000000  0.2500000000000000   0.3567100300000000  0.7565402700000000  0.7500000000000000   0.6432899700000000  0.2434597300000000  0.2500000000000000   0.6432899700000000  0.7565402700000000  0.7500000000000000   0.8437923300000000  0.0000000000000000  0.0000000000000000   0.8437923300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.6517184200000000  0.7500000000000000   0.0000000000000000  0.3482815800000000  0.2500000000000000   0.5000000000000000  0.1517184200000000  0.7500000000000000   0.5000000000000000  0.8482815800000000  0.2500000000000000   0.7892420700000000  0.4832276700000000  0.2500000000000000   0.7892420700000000  0.5167723300000000  0.7500000000000000   0.0000000000000000  0.2041504000000000  0.5111046500000000   0.0000000000000000  0.2041504000000000  0.9888953500000000   0.0000000000000000  0.7958495999999999  0.0111046500000000   0.0000000000000000  0.7958495999999999  0.4888953500000000   0.2107579300000000  0.4832276700000000  0.2500000000000000   0.2107579300000000  0.5167723300000000  0.7500000000000000   0.2892420700000000  0.9832276700000000  0.2500000000000000   0.2892420700000000  0.0167723300000000  0.7500000000000000   0.5000000000000000  0.7041504000000001  0.5111046500000000   0.5000000000000000  0.7041504000000001  0.9888953500000000   0.5000000000000000  0.2958496000000000  0.0111046500000000   0.5000000000000000  0.2958496000000000  0.4888953500000000   0.7107579300000000  0.9832276700000000  0.2500000000000000   0.7107579300000000  0.0167723300000000  0.7500000000000000vasp-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     3 0.000 0.000 0.000