# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4902cd1-ef61-48f8-a5e4-e70c278aaf2e/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 AlGaO3 / Pna2_1 (33) / materials id 772187](https://mdr.nims.go.jp/datasets/4f31e0be-3f36-4b03-ab13-3f56afa25174)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <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>  48</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/POSCAR-unitcell Al Ga O   1.0     4.9626842199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5242328900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0701364899999994 Al Ga O   8   8  24Direct   0.1774868300000000  0.9669942200000000  0.7917700800000000   0.1868242700000000  0.6579345400000001  0.5838159500000000   0.3131757300000000  0.1579345400000000  0.0838159500000000   0.3225131700000000  0.4669942200000000  0.2917700800000000   0.6774868300000000  0.5330057800000000  0.7917700800000000   0.6868242700000000  0.8420654599999999  0.5838159500000000   0.8131757300000000  0.3420654600000000  0.0838159500000000   0.8225131700000000  0.0330057800000000  0.2917700800000000   0.1813948900000000  0.6493046200000000  0.9921157400000000   0.1843470500000000  0.3420741100000000  0.8061222600000000   0.3156529500000000  0.8420741100000000  0.3061222600000000   0.3186051100000000  0.1493046200000000  0.4921157400000000   0.6813948900000000  0.8506953800000000  0.9921157400000000   0.6843470500000000  0.1579258900000000  0.8061222600000000   0.8156529500000000  0.6579258900000000  0.3061222600000000   0.8186051100000000  0.3506953800000000  0.4921157400000000   0.0301824400000000  0.8363003000000000  0.9337200999999999   0.0379836300000000  0.5128228800000000  0.4328665600000000   0.0193324300000000  0.1785888400000000  0.9336070300000000   0.1507261600000000  0.3311092400000000  0.1706906600000000   0.1695784400000000  0.6546897500000000  0.1973981100000000   0.1522532400000000  0.0075876900000000  0.2022845400000000   0.3477467600000000  0.5075876900000000  0.7022845400000000   0.3304215600000000  0.1546897500000000  0.6973981100000000   0.3492738400000000  0.8311092400000000  0.6706906600000000   0.4806675700000000  0.6785888400000000  0.4336070300000000   0.4620163700000000  0.0128228800000000  0.9328665600000000   0.4698175600000000  0.3363003000000000  0.4337201000000000   0.5301824399999999  0.6636997000000000  0.9337200999999999   0.5379836300000000  0.9871771200000000  0.4328665600000000   0.5193324300000000  0.3214111600000000  0.9336070300000000   0.6507261600000001  0.1688907600000000  0.1706906600000000   0.6695784400000000  0.8453102500000000  0.1973981100000000   0.6522532400000001  0.4924123100000000  0.2022845400000000   0.8477467599999999  0.9924123100000000  0.7022845400000000   0.8304215600000000  0.3453102500000000  0.6973981100000000   0.8492738399999999  0.6688907600000000  0.6706906600000000   0.9806675700000000  0.8214111600000000  0.4336070300000000   0.9620163700000000  0.4871771200000000  0.9328665600000000   0.9698175600000000  0.1636997000000000  0.4337201000000000vasp-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     2     2 0.000 0.000 0.000