# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/01c079af-0c08-4c6c-88db-434b24e7551d/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 La3GaO6 / Cmc2_1 (36) / materials id 754150](https://mdr.nims.go.jp/datasets/5de5c737-f2af-482c-b917-9ff892705824)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</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 La Ga O   1.0     9.3262058200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7335754199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6429603400000001 La Ga O  12   4  24Direct   0.6935432300000000  0.6068722100000000  0.4666299500000000   0.6935432300000000  0.3931277900000000  0.9666299500000000   0.0000000000000000  0.3946861700000000  0.4284545500000000   0.0000000000000000  0.6053138300000001  0.9284545500000000   0.3064567700000000  0.6068722100000000  0.4666299500000000   0.3064567700000000  0.3931277900000000  0.9666299500000000   0.1935432300000000  0.1068722100000000  0.4666299500000000   0.1935432300000000  0.8931277900000000  0.9666299500000000   0.5000000000000000  0.8946861699999999  0.4284545500000000   0.5000000000000000  0.1053138300000000  0.9284545500000000   0.8064567700000000  0.1068722100000000  0.4666299500000000   0.8064567700000000  0.8931277900000000  0.9666299500000000   0.0000000000000000  0.1911234300000000  0.0041556700000000   0.0000000000000000  0.8088765700000000  0.5041556699999998   0.5000000000000000  0.6911234300000000  0.0041556700000000   0.5000000000000000  0.3088765700000000  0.5041556699999998   0.8412322200000000  0.5112135000000000  0.2003684400000000   0.8412322200000000  0.4887865000000000  0.7003684400000000   0.8471729500000000  0.7397784300000000  0.6681206200000001   0.8471729500000000  0.2602215700000000  0.1681206200000000   0.0000000000000000  0.0434221200000000  0.1311437500000000   0.0000000000000000  0.2142777000000000  0.6799549899999999   0.0000000000000000  0.7857223000000000  0.1799549900000000   0.0000000000000000  0.9565778800000000  0.6311437500000000   0.1528270500000000  0.7397784300000000  0.6681206200000001   0.1528270500000000  0.2602215700000000  0.1681206200000000   0.1587677800000000  0.5112135000000000  0.2003684400000000   0.1587677800000000  0.4887865000000000  0.7003684400000000   0.3412322200000000  0.0112135000000000  0.2003684400000000   0.3412322200000000  0.9887865000000000  0.7003684400000000   0.3471729500000000  0.2397784300000000  0.6681206200000001   0.3471729500000000  0.7602215700000000  0.1681206200000000   0.5000000000000000  0.5434221200000000  0.1311437500000000   0.5000000000000000  0.7142777000000000  0.6799549899999999   0.5000000000000000  0.2857223000000000  0.1799549900000000   0.5000000000000000  0.4565778800000000  0.6311437500000000   0.6528270500000000  0.2397784300000000  0.6681206200000001   0.6528270500000000  0.7602215700000000  0.1681206200000000   0.6587677800000000  0.0112135000000000  0.2003684400000000   0.6587677800000000  0.9887865000000000  0.7003684400000000vasp-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     2     2     4 0.000 0.000 0.000