# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/38f64acc-c34a-41cc-9c03-d6c851fdac7b/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 Ba3(CrS3)2 / R-3c (167) / materials id 30904](https://mdr.nims.go.jp/datasets/169db976-fa5d-4661-bc21-a34e602a30a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  18</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 = 345.385300     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 Cr Ba   1.0    11.6749590600000008    0.0000000000000000    0.0000000000000000    -5.8374795199999996   10.1108111300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1977754199999993 S Cr Ba  36  12  18Direct   0.5325199800000000  0.1657887800000000  0.4582325800000000   0.8342112200000000  0.3667312000000000  0.4582325800000000   0.6332688000000000  0.4674800200000000  0.4582325800000000   0.1341466900000000  0.9666021400000000  0.3751007500000000   0.0333978600000000  0.1675445500000000  0.3751007500000000   0.8324554500000000  0.8658533100000000  0.3751007500000000   0.4674800200000000  0.8342112200000000  0.5417674200000000   0.1657887800000000  0.6332688000000000  0.5417674200000000   0.3667312000000000  0.5325199800000000  0.5417674200000000   0.8658533100000000  0.0333978600000000  0.6248992500000000   0.1675445500000000  0.1341466900000000  0.6248992500000000   0.9666021400000000  0.8324554500000000  0.6248992500000000   0.1991866500000000  0.4991221200000000  0.7915659100000000   0.5008778800000000  0.7000645300000000  0.7915659100000000   0.2999354700000000  0.8008133500000000  0.7915659100000000   0.8008133500000000  0.2999354700000000  0.7084340900000000   0.7000645300000000  0.5008778800000000  0.7084340900000000   0.4991221200000000  0.1991866500000000  0.7084340900000000   0.1341466900000000  0.1675445500000000  0.8751007500000000   0.8324554500000000  0.9666021400000000  0.8751007500000000   0.0333978600000000  0.8658533100000000  0.8751007500000000   0.5325199800000000  0.3667312000000000  0.9582325800000000   0.8342112200000000  0.4674800200000000  0.9582325800000000   0.6332688000000000  0.1657887800000000  0.9582325800000000   0.8658533100000000  0.8324554500000000  0.1248992500000000   0.1675445500000000  0.0333978600000000  0.1248992500000000   0.9666021400000000  0.1341466900000000  0.1248992500000000   0.4674800200000000  0.6332688000000000  0.0417674200000000   0.3667312000000000  0.8342112200000000  0.0417674200000000   0.1657887800000000  0.5325199800000000  0.0417674200000000   0.8008133500000000  0.5008778800000000  0.2084340900000000   0.4991221200000000  0.2999354700000000  0.2084340900000000   0.7000645300000000  0.1991866500000000  0.2084340900000000   0.1991866500000000  0.7000645300000000  0.2915659100000000   0.5008778800000000  0.8008133500000000  0.2915659100000000   0.2999354700000000  0.4991221200000000  0.2915659100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.7248331600000000  0.0581665000000000  0.4166666700000000   0.9418335000000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.2751668400000000  0.4166666700000000   0.2751668400000000  0.9418335000000000  0.5833333300000000   0.0581665000000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.7248331600000000  0.5833333300000000   0.3914998300000000  0.3914998300000000  0.7500000000000000   0.6085001700000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.6085001700000000  0.7500000000000000   0.9418335000000000  0.2751668400000000  0.9166666700000000   0.7248331600000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.0581665000000000  0.9166666700000000   0.0581665000000000  0.7248331600000000  0.0833333300000000   0.2751668400000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.9418335000000000  0.0833333300000000   0.6085001700000000  0.6085001700000000  0.2500000000000000   0.3914998300000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.3914998300000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     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     2     2 0.000 0.000 0.000