# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce3bef69-4030-49e5-8ac5-15958e44cee7/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 BaGa4O7 / C2/c (15) / materials id 769971](https://mdr.nims.go.jp/datasets/a8882a13-3bf4-4955-bdff-0a3192b4568c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>    <rc><c>  56</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 Ba Ga O   1.0    13.6879582899999992    0.0000000000000000   -0.0030711600000000     0.0000000000000000    9.4005510500000007    0.0000000000000000    -1.4646772600000000    0.0000000000000000    5.6009947000000002 Ba Ga O   4  16  28Direct   0.5000000000000000  0.1893891400000000  0.2500000000000000   0.5000000000000000  0.8106108599999999  0.7500000000000000   0.0000000000000000  0.6893891400000001  0.2500000000000000   0.0000000000000000  0.3106108600000000  0.7500000000000000   0.8794418700000000  0.0637695000000000  0.2227401200000000   0.8794418700000000  0.9362305000000000  0.7227401200000000   0.6737269299999999  0.9126241100000000  0.2947643200000000   0.6737269299999999  0.0873758900000000  0.7947643200000000   0.3262730700000000  0.9126241100000000  0.2052356800000000   0.3262730700000000  0.0873758900000000  0.7052356799999999   0.1205581300000000  0.0637695000000000  0.2772598800000000   0.1205581300000000  0.9362305000000000  0.7772598800000000   0.3794418700000000  0.5637695000000000  0.2227401200000000   0.3794418700000000  0.4362305000000000  0.7227401200000000   0.1737269300000000  0.4126241100000000  0.2947643200000000   0.1737269300000000  0.5873758900000000  0.7947643200000000   0.8262730700000001  0.4126241100000000  0.2052356800000000   0.8262730700000001  0.5873758900000000  0.7052356799999999   0.6205581300000000  0.5637695000000000  0.2772598800000000   0.6205581300000000  0.4362305000000000  0.7772598800000000   0.8142105100000000  0.9390446700000000  0.3927719200000000   0.8142105100000000  0.0609553300000000  0.8927719199999999   0.6214155800000001  0.0368210500000000  0.0453785300000000   0.6266180100000001  0.7416162500000000  0.1662728500000000   0.6214155800000001  0.9631789500000000  0.5453785300000000   0.6266180100000001  0.2583837500000000  0.6662728500000000   0.5000000000000000  0.4750829700000000  0.2500000000000000   0.5000000000000000  0.5249170300000000  0.7500000000000000   0.3733819900000000  0.7416162500000000  0.3337271500000000   0.3785844200000000  0.0368210500000000  0.4546214700000000   0.3733819900000000  0.2583837500000000  0.8337271500000000   0.3785844200000000  0.9631789500000000  0.9546214700000000   0.1857894900000000  0.9390446700000000  0.1072280800000000   0.1857894900000000  0.0609553300000000  0.6072280800000001   0.3142105100000000  0.4390446700000000  0.3927719200000000   0.3142105100000000  0.5609553300000000  0.8927719199999999   0.1214155800000000  0.5368210500000000  0.0453785300000000   0.1266180100000000  0.2416162500000000  0.1662728500000000   0.1214155800000000  0.4631789500000000  0.5453785300000000   0.1266180100000000  0.7583837500000000  0.6662728500000000   0.0000000000000000  0.9750829700000000  0.2500000000000000   0.0000000000000000  0.0249170300000000  0.7500000000000000   0.8733819899999999  0.2416162500000000  0.3337271500000000   0.8785844200000000  0.5368210500000000  0.4546214700000000   0.8733819899999999  0.7583837500000000  0.8337271500000000   0.8785844200000000  0.4631789500000000  0.9546214700000000   0.6857894900000000  0.4390446700000000  0.1072280800000000   0.6857894900000000  0.5609553300000000  0.6072280800000001vasp-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     2     4 0.000 0.000 0.000