# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4d4fb67b-a438-4551-af8e-406f52ec37f1/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 GaPO4 / C222_1 (20) / materials id 553932](https://mdr.nims.go.jp/datasets/7604880a-3082-4e63-ba0d-c37f0dc7ac5d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 = 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 Ga P O   1.0     7.0057106700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0302736899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9495104999999997 Ga P O   4   4  16Direct   0.8130170500000000  0.0000000000000000  0.0000000000000000   0.1869829500000000  0.0000000000000000  0.5000000000000000   0.3130170500000000  0.5000000000000000  0.0000000000000000   0.6869829500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.8165044500000000  0.7500000000000000   0.5000000000000000  0.1834955500000000  0.2500000000000000   0.0000000000000000  0.3165044500000000  0.7500000000000000   0.0000000000000000  0.6834955500000000  0.2500000000000000   0.5293154000000000  0.3040012100000000  0.4328494900000000   0.4706846000000000  0.6959987900000000  0.9328494899999999   0.4706846000000000  0.3040012100000000  0.0671505100000000   0.6764963900000001  0.0569236800000000  0.2155396000000000   0.5293154000000000  0.6959987900000000  0.5671505100000001   0.6764963900000001  0.9430763200000000  0.7844603999999999   0.3235036100000000  0.0569236800000000  0.2844604000000000   0.3235036100000000  0.9430763200000000  0.7155396000000001   0.0293154000000000  0.8040012100000000  0.4328494900000000   0.9706846000000000  0.1959987900000000  0.9328494899999999   0.9706846000000000  0.8040012100000000  0.0671505100000000   0.1764963900000000  0.5569236799999999  0.2155396000000000   0.0293154000000000  0.1959987900000000  0.5671505100000001   0.1764963900000000  0.4430763200000000  0.7844603999999999   0.8235036099999999  0.5569236799999999  0.2844604000000000   0.8235036099999999  0.4430763200000000  0.7155396000000001vasp-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     3     3     3 0.000 0.000 0.000