# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e017825-0225-42ae-a257-27f3658c929d/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 Ca3Ga4O9 / Cmm2 (35) / materials id 29226](https://mdr.nims.go.jp/datasets/a98b9ff4-3875-433f-811a-49bbf913f15f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</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    14.3252725999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.7436299300000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2941710000000004 O Ca Ga  54  18  24Direct   0.2500000000000000  0.2500000000000000  0.7599649800000000   0.2500000000000000  0.7500000000000000  0.7599649800000000   0.3298862900000000  0.0850115800000000  0.7765998600000000   0.6701137100000000  0.9149884200000000  0.7765998600000000   0.6701137100000000  0.0850115800000000  0.7765998600000000   0.3298862900000000  0.9149884200000000  0.7765998600000000   0.5000000000000000  0.2280418100000000  0.8671935000000000   0.5000000000000000  0.7719581900000000  0.8671935000000000   0.8868299200000000  0.9102201200000000  0.8485920200000000   0.1131700800000000  0.0897798800000000  0.8485920200000000   0.1131700800000000  0.9102201200000000  0.8485920200000000   0.8868299200000000  0.0897798800000000  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0.5000000000000000  0.6068778000000000   0.0000000000000000  0.2627967900000000  0.5285035000000000   0.0000000000000000  0.7372032100000000  0.5285035000000000vasp-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     1     4 0.000 0.000 0.000