# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d774c59-4730-442a-aab7-04e0e42a2424/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 Ba5(GaS4)2 / Cmce (64) / materials id 28252](https://mdr.nims.go.jp/datasets/c84a7eb9-c218-4044-a44c-44a0cf9fb4b9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  40</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Ga Ba   1.0    22.3883249900000010    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0180512999999998    0.0000000100000000     0.0000000000000000    0.0000000300000000   11.7889532500000005 S Ga Ba  64  16  40Direct   0.5000000000000000  0.1454022000000000  0.0377904900000000   0.5000000000000000  0.3545978200000000  0.5377904900000000   0.5000000000000000  0.6454021800000000  0.4622095100000000   0.5000000000000000  0.8545978000000000  0.9622095100000000   0.9072910900000000  0.2454576000000000  0.7422699400000000   0.5927089100000000  0.7545423900000000  0.2422699400000000   0.5927089100000000  0.2454576100000000  0.7577300600000000   0.9072910900000000  0.7545424000000001  0.2577300600000000   0.5927089100000000  0.2545424000000000  0.2577300600000000   0.9072910900000000  0.7454576100000000  0.7577300600000000   0.9072910900000000  0.2545423900000000  0.2422699400000000   0.5927089100000000  0.7454575999999999  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0.9945660900000000   0.0974633500000000  0.8404694000000000  0.0054339100000000   0.4025366600000000  0.1595306100000000  0.5054339100000000   0.1009786600000000  0.9954537600000000  0.3425352100000000   0.3990213500000000  0.0045462400000000  0.8425352100000000   0.3990213500000000  0.9954537600000000  0.1574647900000000   0.1009786600000000  0.0045462400000000  0.6574647900000000   0.3990213400000000  0.5045462400000000  0.6574647900000000   0.1009786500000000  0.4954537600000000  0.1574647900000000   0.1009786500000000  0.5045462400000000  0.8425352100000000   0.3990213400000000  0.4954537600000000  0.3425352100000000vasp-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     1     2     2 0.000 0.000 0.000