# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9396e30-cf66-499d-a7c6-8337bf4acfee/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 Th6CBr14 / Cmce (64) / materials id 28168](https://mdr.nims.go.jp/datasets/d8780221-2fd8-4486-a2dd-b3e0f31e41e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  56</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </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 C Br Th   1.0    15.8410241999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1981316199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0441520999999998 C Br Th   4  56  24Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.3437627300000000  0.7500000000000000   0.2500000000000000  0.6562372700000000  0.2500000000000000   0.7500000000000000  0.6562372700000000  0.2500000000000000   0.7500000000000000  0.3437627300000000  0.7500000000000000   0.8730369200000000  0.7484371700000000  0.0090819300000000   0.1269630800000000  0.7515628300000000  0.5090819300000000   0.1269630800000000  0.2484371700000000  0.4909180700000000   0.8730369200000000  0.2515628300000000  0.9909180700000000   0.1269630800000000  0.2515628300000000  0.9909180700000000   0.8730369200000000  0.2484371700000000  0.4909180700000000   0.8727817600000000  0.5895794000000000  0.7478270000000000   0.6272182399999999  0.4104206000000000  0.2478270000000000   0.6272182399999999  0.5895794000000000  0.7521730000000000   0.8727817600000000  0.4104206000000000  0.2521730000000000   0.1272182400000000  0.4104206000000000  0.2521730000000000   0.3727817600000000  0.5895794000000000  0.7521730000000000   0.3727817600000000  0.4104206000000000  0.2478270000000000   0.1272182400000000  0.5895794000000000  0.7478270000000000   0.0000000000000000  0.8413681300000000  0.7671322700000001   0.0000000000000000  0.6586318700000000  0.2671322700000000   0.0000000000000000  0.3413681300000000  0.7328677299999999   0.0000000000000000  0.1586318700000000  0.2328677300000000   0.7437442000000001  0.5000000000000000  0.0000000000000000   0.7562558000000000  0.5000000000000000  0.5000000000000000   0.2562558000000000  0.5000000000000000  0.0000000000000000   0.2437442000000000  0.5000000000000000  0.5000000000000000   0.1269630800000000  0.7484371700000000  0.0090819300000000   0.8730369200000000  0.7515628300000000  0.5090819300000000   0.7500000000000000  0.8437627300000000  0.7500000000000000   0.7500000000000000  0.1562372700000000  0.2500000000000000   0.2500000000000000  0.1562372700000000  0.2500000000000000   0.2500000000000000  0.8437627300000000  0.7500000000000000   0.3730369200000000  0.2484371700000000  0.0090819300000000   0.6269630800000000  0.2515628300000000  0.5090819300000000   0.6269630800000000  0.7484371700000000  0.4909180700000000   0.3730369200000000  0.7515628300000000  0.9909180700000000   0.6269630800000000  0.7515628300000000  0.9909180700000000   0.3730369200000000  0.7484371700000000  0.4909180700000000   0.3727817600000000  0.0895794000000000  0.7478270000000000   0.1272182400000000  0.9104206000000000  0.2478270000000000   0.1272182400000000  0.0895794000000000  0.7521730000000000   0.3727817600000000  0.9104206000000000  0.2521730000000000   0.6272182399999999  0.9104206000000000  0.2521730000000000   0.8727817600000000  0.0895794000000000  0.7521730000000000   0.8727817600000000  0.9104206000000000  0.2478270000000000   0.6272182399999999  0.0895794000000000  0.7478270000000000   0.5000000000000000  0.3413681300000000  0.7671322700000001   0.5000000000000000  0.1586318700000000  0.2671322700000000   0.5000000000000000  0.8413681300000000  0.7328677299999999   0.5000000000000000  0.6586318700000000  0.2328677300000000   0.2437442000000000  0.0000000000000000  0.0000000000000000   0.2562558000000000  0.0000000000000000  0.5000000000000000   0.7562558000000000  0.0000000000000000  0.0000000000000000   0.7437442000000001  0.0000000000000000  0.5000000000000000   0.6269630800000000  0.2484371700000000  0.0090819300000000   0.3730369200000000  0.2515628300000000  0.5090819300000000   0.0000000000000000  0.3505749100000000  0.1076883100000000   0.0000000000000000  0.1494250900000000  0.6076883100000000   0.0000000000000000  0.8505749100000000  0.3923116900000000   0.0000000000000000  0.6494250900000000  0.8923116900000000   0.1169378400000000  0.4285799700000000  0.8824796000000000   0.3830621600000000  0.5714200300000001  0.3824796000000000   0.3830621600000000  0.4285799700000000  0.6175204000000001   0.1169378400000000  0.5714200300000001  0.1175204000000000   0.8830621600000000  0.5714200300000001  0.1175204000000000   0.6169378400000001  0.4285799700000000  0.6175204000000001   0.6169378400000001  0.5714200300000001  0.3824796000000000   0.8830621600000000  0.4285799700000000  0.8824796000000000   0.5000000000000000  0.8505749100000000  0.1076883100000000   0.5000000000000000  0.6494250900000000  0.6076883100000000   0.5000000000000000  0.3505749100000000  0.3923116900000000   0.5000000000000000  0.1494250900000000  0.8923116900000000   0.6169378400000001  0.9285799700000000  0.8824796000000000   0.8830621600000000  0.0714200300000000  0.3824796000000000   0.8830621600000000  0.9285799700000000  0.6175204000000001   0.6169378400000001  0.0714200300000000  0.1175204000000000   0.3830621600000000  0.0714200300000000  0.1175204000000000   0.1169378400000000  0.9285799700000000  0.6175204000000001   0.1169378400000000  0.0714200300000000  0.3824796000000000   0.3830621600000000  0.9285799700000000  0.8824796000000000vasp-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     2 0.000 0.000 0.000