# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/07e4cf74-ad91-41f8-b90b-f2bed026cb0e/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 Tb3CuGeSe7 / P6_3 (173) / materials id 567428](https://mdr.nims.go.jp/datasets/0b1d6702-c3bf-4e92-b201-e8536c39590b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tb Cu Ge Se   1.0    10.2240758799999991   -0.0000001400000000    0.0000000000000000    -5.1120378200000003    8.8543095100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9555732800000003 Tb Cu Ge Se   6   2   2  14Direct   0.6446272399999999  0.7771320400000000  0.7535196500000000   0.8674951900000000  0.6446272399999999  0.2535196500000000   0.2228679600000000  0.8674951900000000  0.7535196500000000   0.7771320400000000  0.1325048100000000  0.2535196500000000   0.1325048100000000  0.3553727600000000  0.7535196500000000   0.3553727600000000  0.2228679600000000  0.2535196500000000   0.0000000000000000  0.0000000000000000  0.7159206100000000   0.0000000000000000  0.0000000000000000  0.2159206100000000   0.6666666700000000  0.3333333300000000  0.8360640600000000   0.3333333300000000  0.6666666700000000  0.3360640600000000   0.9004286000000000  0.7378374900000000  0.7304068900000000   0.6666666700000000  0.3333333300000000  0.4450030800000000   0.4241796300000000  0.5156487300000000  0.5028442000000000   0.4843512700000000  0.9085309100000000  0.5028442000000000   0.7378374900000000  0.8374088900000000  0.2304068900000000   0.1625911100000000  0.9004286000000000  0.2304068900000000   0.5758203700000000  0.4843512700000000  0.0028442000000000   0.8374088900000000  0.0995714000000000  0.7304068900000000   0.3333333300000000  0.6666666700000000  0.9450030800000000   0.9085309100000000  0.4241796300000000  0.0028442000000000   0.2621625100000000  0.1625911100000000  0.7304068900000000   0.5156487300000000  0.0914690900000000  0.0028442000000000   0.0995714000000000  0.2621625100000000  0.2304068900000000   0.0914690900000000  0.5758203700000000  0.5028442000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3 0.000 0.000 0.000