# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d7f97736-628a-4470-8c69-56d3ed5ae692/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 AlAsO4 / P3_121 (152) / materials id 5189](https://mdr.nims.go.jp/datasets/d604603b-db15-4b77-a7ec-889bd533d849)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Al As   1.0     5.0509759399999998    0.0000000000000000    0.0000000000000000    -2.5254879799999999    4.3742734800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3016213299999997 O Al As  12   3   3Direct   0.8822341200000000  0.5961302100000000  0.5465247900000000   0.7138960900000000  0.1177658800000000  0.2131914500000000   0.4038697900000000  0.2861039100000000  0.8798581200000000   0.2861039100000000  0.4038697900000000  0.1201418800000000   0.5961302100000000  0.8822341200000000  0.4534752100000000   0.1177658800000000  0.7138960900000000  0.7868085499999999   0.1082773600000000  0.7019758300000001  0.2810502400000000   0.5936984599999999  0.8917226400000000  0.9477169100000000   0.2980241700000000  0.4063015400000000  0.6143835700000000   0.4063015400000000  0.2980241700000000  0.3856164300000000   0.7019758300000001  0.1082773600000000  0.7189497600000000   0.8917226400000000  0.5936984599999999  0.0522830900000000   0.4581040500000000  0.0000000000000000  0.3333333300000000   0.5418959500000000  0.5418959500000000  0.0000000000000000   0.0000000000000000  0.4581040500000000  0.6666666700000000   0.4562098600000000  0.0000000000000000  0.8333333300000000   0.5437901400000000  0.5437901400000000  0.5000000000000000   0.0000000000000000  0.4562098600000000  0.1666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     4     2 0.000 0.000 0.000