# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/00c4a959-5c4d-4734-848c-d8237a63acf3/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 Tb3SiCuS7 / P6_3 (173) / materials id 560501](https://mdr.nims.go.jp/datasets/4d3066e8-dc5e-4fb6-b8b0-a17938d83745)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Si Cu S   1.0     9.7913088399999992   -0.0000000400000000    0.0000000000000000    -4.8956543799999999    8.4795222100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6000409299999996 Tb Si Cu S   6   2   2  14Direct   0.8725669400000000  0.2295809500000000  0.7538013500000000   0.3570140000000000  0.1274330600000000  0.7538013500000000   0.2295809500000000  0.3570140000000000  0.2538013500000000   0.1274330600000000  0.7704190500000000  0.2538013500000000   0.6429860000000001  0.8725669400000000  0.2538013500000000   0.7704190500000000  0.6429860000000001  0.7538013500000000   0.3333333300000000  0.6666666700000000  0.6672270499999999   0.6666666700000000  0.3333333300000000  0.1672270500000000   0.0000000000000000  0.0000000000000000  0.7852331400000000   0.0000000000000000  0.0000000000000000  0.2852331400000000   0.6666666700000000  0.3333333300000000  0.5422615600000000   0.8955427400000000  0.4789293500000000  0.0170854800000000   0.9073942100000000  0.1652670700000000  0.2714436400000000   0.5210706500000000  0.4166134000000000  0.0170854800000000   0.4789293500000000  0.5833866000000000  0.5170854800000000   0.7421271400000000  0.9073942100000000  0.7714436400000000   0.1044572600000000  0.5210706500000000  0.5170854800000000   0.5833866000000000  0.1044572600000000  0.0170854800000000   0.1652670700000000  0.2578728600000000  0.7714436400000000   0.8347329300000000  0.7421271400000000  0.2714436400000000   0.0926057900000000  0.8347329300000000  0.7714436400000000   0.3333333300000000  0.6666666700000000  0.0422615600000000   0.4166134000000000  0.8955427400000000  0.5170854800000000   0.2578728600000000  0.0926057900000000  0.2714436400000000vasp-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     4 0.000 0.000 0.000