# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f323c71-895b-4923-b700-8b1a68d4cd5f/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 Tb3CuSnSe7 / P6_3 (173) / materials id 18126](https://mdr.nims.go.jp/datasets/4a5a43df-b14d-4bec-9214-13326ebad38d)

## 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>   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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 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 Cu Se Sn Tb   1.0    10.1860636800000002   -0.0000004700000000    0.0000000000000000    -5.0930314499999998    8.8213901499999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2112248799999996 Cu Se Sn Tb   2  14   2   6Direct   0.0000000000000000  0.0000000000000000  0.5212294300000000   0.0000000000000000  0.0000000000000000  0.0212294300000000   0.4872956900000000  0.9231233500000000  0.8458293000000000   0.9231233500000000  0.4358276600000000  0.3458293000000000   0.5641723400000000  0.4872956900000000  0.3458293000000000   0.4358276600000000  0.5127043100000002  0.8458293000000000   0.3333333300000000  0.6666666700000000  0.2607802000000000   0.6666666700000000  0.3333333300000000  0.7607802000000000   0.0768766500000000  0.5641723400000000  0.8458293000000000   0.5127043100000002  0.0768766500000000  0.3458293000000000   0.2638467300000000  0.1540683300000000  0.0422476900000000   0.1540683300000000  0.8902215900000000  0.5422476899999999   0.1097784100000000  0.2638467300000000  0.5422476899999999   0.8902215900000000  0.7361532700000000  0.0422476900000000   0.8459316700000000  0.1097784100000000  0.0422476900000000   0.7361532700000000  0.8459316700000000  0.5422476899999999   0.6666666700000000  0.3333333300000000  0.1633432800000000   0.3333333300000000  0.6666666700000000  0.6633432800000000   0.6438345700000000  0.7869453600000000  0.0900053900000000   0.7869453600000000  0.1431107800000000  0.5900053900000000   0.8568892200000000  0.6438345700000000  0.5900053900000000   0.1431107800000000  0.3561654300000000  0.0900053900000000   0.2130546400000000  0.8568892200000000  0.0900053900000000   0.3561654300000000  0.2130546400000000  0.5900053900000000vasp-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