# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ce2d448-81bd-40e5-9326-5049a6e4b458/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 Ca2Ga2O5 / Ima2 (46) / materials id 16433](https://mdr.nims.go.jp/datasets/30710956-c877-4579-b507-5af6222671e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 O Ca Ga   1.0    14.5004355700000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5782789399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3526815200000000 O Ca Ga  20   8   8Direct   0.0153379900000000  0.7447404100000000  0.2458609400000000   0.4846620100000000  0.7552595900000000  0.7458609400000000   0.0153379900000000  0.7552595900000000  0.7458609400000000   0.4846620100000000  0.7447404100000000  0.2458609400000000   0.2500000000000000  0.8778433000000000  0.6014250700000000   0.2500000000000000  0.6221567000000000  0.1014250700000000   0.3587459800000000  0.0737834800000000  0.0341575200000000   0.1412540200000000  0.4262165200000000  0.5341575200000002   0.1412540200000000  0.0737834800000000  0.0341575200000000   0.3587459800000000  0.4262165200000000  0.5341575200000002   0.5153379900000000  0.2447404100000000  0.7458609400000000   0.9846620100000000  0.2552595900000000  0.2458609400000000   0.5153379900000000  0.2552595900000000  0.2458609400000000   0.9846620100000000  0.2447404100000000  0.7458609400000000   0.7500000000000000  0.3778433000000000  0.1014250700000000   0.7500000000000000  0.1221567000000000  0.6014250700000000   0.8587459800000000  0.5737834800000000  0.5341575200000002   0.6412540200000000  0.9262165200000000  0.0341575200000000   0.6412540200000000  0.5737834800000000  0.5341575200000002   0.8587459800000000  0.9262165200000000  0.0341575200000000   0.1071769500000000  0.0282925100000000  0.4852438600000000   0.3928230500000000  0.4717074900000000  0.9852438600000000   0.1071769500000000  0.4717074900000000  0.9852438600000000   0.3928230500000000  0.0282925100000000  0.4852438600000000   0.6071769499999999  0.5282925100000000  0.9852438600000000   0.8928230500000000  0.9717074900000000  0.4852438600000000   0.6071769499999999  0.9717074900000000  0.4852438600000000   0.8928230500000000  0.5282925100000000  0.9852438600000000   0.2500000000000000  0.5703500000000000  0.4529978200000000   0.2500000000000000  0.9296500000000000  0.9529978200000000   0.0000000000000000  0.5000000000000000  0.4981524700000000   0.5000000000000000  0.5000000000000000  0.4981524700000000   0.7500000000000000  0.0703500000000000  0.9529978200000000   0.7500000000000000  0.4296500000000000  0.4529978200000000   0.5000000000000000  0.0000000000000000  0.9981524700000000   0.0000000000000000  0.0000000000000000  0.9981524700000000vasp-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     1     4     4 0.000 0.000 0.000