# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b674ec1-2ea6-45a7-9756-3945cf4af775/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 CsMo3Br3Cl4 / P31c (159) / materials id 581922](https://mdr.nims.go.jp/datasets/ad697ff2-9501-42f1-b513-1a353e13820e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>  12</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cs Mo Br Cl   1.0     9.9548652299999993    0.0000000000000000    0.0000000000000000    -4.9774326000000002    8.6211661799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.1736350899999994 Cs Mo Br Cl   4  12  12  16Direct   0.0000000000000000  0.0000000000000000  0.5011872700000000   0.0000000000000000  0.0000000000000000  0.0011872700000000   0.3333333300000000  0.6666666700000000  0.2499595500000000   0.6666666700000000  0.3333333300000000  0.7499595500000000   0.5164467600000000  0.3343840000000000  0.3197253500000000   0.6656160000000000  0.1820627700000000  0.3197253500000000   0.3349840000000000  0.8182257800000000  0.6804109700000001   0.4832417700000000  0.6650160000000001  0.6804109700000001   0.3343840000000000  0.5164467600000000  0.8197253500000000   0.4835532400000000  0.8179372300000000  0.8197253500000000   0.1820627700000000  0.6656160000000000  0.8197253500000000   0.8179372300000000  0.4835532400000000  0.3197253500000000   0.5167582300000000  0.1817742200000000  0.1804109700000000   0.8182257800000000  0.3349840000000000  0.1804109700000000   0.1817742200000000  0.5167582300000000  0.6804109700000001   0.6650160000000001  0.4832417700000000  0.1804109700000000   0.3521534900000000  0.0448947400000000  0.5895863800000001   0.9557453200000000  0.6492765000000000  0.9105243800000000   0.6492765000000000  0.9557453200000000  0.4105243800000000   0.6935311700000000  0.0442546800000000  0.9105243800000000   0.6478465099999999  0.6927412900000001  0.0895863800000000   0.3507235000000000  0.3064688300000000  0.9105243800000000   0.3064688300000000  0.3507235000000000  0.4105243800000000   0.0442546800000000  0.6935311700000000  0.4105243800000000   0.0448947400000000  0.3521534900000000  0.0895863800000000   0.3072587100000000  0.9551052600000000  0.0895863800000000   0.6927412900000001  0.6478465099999999  0.5895863800000001   0.9551052600000000  0.3072587100000000  0.5895863800000001   0.3333333300000000  0.6666666700000000  0.5533172399999999   0.6698651400000000  0.6189910900000000  0.3172064000000000   0.3804515700000000  0.3290136200000000  0.1829282300000000   0.6195484300000000  0.9485620500000000  0.6829282300000000   0.9485620500000000  0.6195484300000000  0.1829282300000000   0.3290136200000000  0.3804515700000000  0.6829282300000000   0.0508740600000000  0.3810089100000000  0.8172064000000000   0.3301348600000000  0.9491259399999999  0.8172064000000000   0.3810089100000000  0.0508740600000000  0.3172064000000000   0.6666666700000000  0.3333333300000000  0.4467907400000000   0.0514379500000000  0.6709863800000000  0.6829282300000000   0.6189910900000000  0.6698651400000000  0.8172064000000000   0.6709863800000000  0.0514379500000000  0.1829282300000000   0.3333333300000000  0.6666666700000000  0.9467907400000000   0.9491259399999999  0.3301348600000000  0.3172064000000000   0.6666666700000000  0.3333333300000000  0.0533172400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1 0.000 0.000 0.000