# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e17fd66-9420-4798-a76e-969996a95f9d/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 LiAlAs2O7 / C2 (5) / materials id 547017](https://mdr.nims.go.jp/datasets/7486609b-528d-4bd0-b770-c6fc5c310715)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 O As Al Li   1.0     6.5703947200000004    0.0000000000000000   -0.0020974900000000     0.0000000000000000    8.0177927499999999    0.0000000000000000    -1.1319658699999999    0.0000000000000000    4.5059872600000004 O As Al Li  14   4   2   2Direct   0.2535973200000000  0.8938506700000000  0.1568927200000000   0.6029960599999999  0.0567730200000000  0.2698945200000000   0.3488869900000000  0.7241101800000000  0.7352147400000000   0.5000000000000000  0.4413539900000000  0.5000000000000000   0.3970039400000000  0.0567730200000000  0.7301054800000000   0.6511130100000000  0.7241101800000000  0.2647852600000000   0.7464026800000000  0.8938506700000000  0.8431072800000000   0.7535973200000000  0.3938506700000000  0.1568927200000000   0.1029960600000000  0.5567730200000001  0.2698945200000000   0.8488869900000000  0.2241101800000000  0.7352147400000000   0.0000000000000000  0.9413539900000000  0.5000000000000000   0.8970039400000001  0.5567730200000001  0.7301054800000000   0.1511130100000000  0.2241101800000000  0.2647852600000000   0.2464026800000000  0.3938506700000000  0.8431072800000000   0.2161605600000000  0.0362183700000000  0.4055662800000000   0.7838394399999999  0.0362183700000000  0.5944337200000001   0.7161605600000001  0.5362183700000001  0.4055662800000000   0.2838394400000000  0.5362183700000001  0.5944337200000001   0.5000000000000000  0.8779342300000000  0.0000000000000000   0.0000000000000000  0.3779342300000000  0.0000000000000000   0.5000000000000000  0.2536364000000000  0.0000000000000000   0.0000000000000000  0.7536364000000000  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     3     2     4 0.000 0.000 0.000