# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e6cdc9b-0c06-4108-adfc-deec608999c0/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 Ca(GaS2)2 / Fddd (70) / materials id 14423](https://mdr.nims.go.jp/datasets/75a54805-32d9-4bf4-949a-b9eae9aa81c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 128</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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>  64</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 = 367.498300     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 S Ca Ga   1.0    12.0254902399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   19.8773361400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9298839600000015 S Ca Ga 128  32  64Direct   0.6087237000000000  0.0410111000000000  0.8736469500000000   0.6087237000000000  0.4589889000000000  0.6263530500000001   0.8912763000000000  0.0410111000000000  0.6263530500000001   0.8912763000000000  0.4589889000000000  0.8736469500000000   0.1412763000000000  0.7089889000000000  0.3763530500000000   0.1412763000000000  0.2910111000000000  0.6236469499999999   0.8587237000000000  0.7089889000000000  0.6236469499999999   0.8587237000000000  0.2910111000000000  0.3763530500000000   0.8781436200000000  0.4679957200000000  0.3763515300000000   0.8781436200000000  0.5320042800000000  0.6236484700000000   0.1218563800000000  0.4679957200000000  0.6236484700000000   0.1218563800000000  0.5320042800000000  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0.8743293700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1     1 0.000 0.000 0.000