# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e591ff42-7c67-46b9-bb8a-adbb0e3bc9a1/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 Tb3CuSnS7 / P6_3 (173) / materials id 554781](https://mdr.nims.go.jp/datasets/0b4ec4ce-26cd-404c-876a-52971c59a4b6)

## 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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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 Cu Sn S   1.0     9.6984292700000001   -0.0000001200000000    0.0000000000000000    -4.8492145200000003    8.3990861900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0267654200000003 Tb Cu Sn S   6   2   2  14Direct   0.3586537400000000  0.1452803400000000  0.2686043500000000   0.1452803400000000  0.7866265800000000  0.7686043499999999   0.7866265800000000  0.6413462599999999  0.2686043500000000   0.6413462599999999  0.8547196600000000  0.7686043499999999   0.2133734200000000  0.3586537400000000  0.7686043499999999   0.8547196600000000  0.2133734200000000  0.2686043500000000   0.0000000000000000  0.0000000000000000  0.6795339800000000   0.0000000000000000  0.0000000000000000  0.1795339800000000   0.6666666700000000  0.3333333300000000  0.8360966900000000   0.3333333300000000  0.6666666700000000  0.3360966900000000   0.5643360200000000  0.0800353700000000  0.0171002000000000   0.5156993500000000  0.4356639800000000  0.0171002000000000   0.9199646299999999  0.4843006500000000  0.0171002000000000   0.4843006500000000  0.5643360200000000  0.5171002000000000   0.1513375200000000  0.2615892000000000  0.2081526100000000   0.4356639800000000  0.9199646299999999  0.5171002000000000   0.2615892000000000  0.1102516800000000  0.7081526100000000   0.6666666700000000  0.3333333300000000  0.4439979000000000   0.1102516800000000  0.8486624800000000  0.2081526100000000   0.0800353700000000  0.5156993500000000  0.5171002000000000   0.3333333300000000  0.6666666700000000  0.9439978999999999   0.8897483200000000  0.1513375200000000  0.7081526100000000   0.8486624800000000  0.7384108000000000  0.7081526100000000   0.7384108000000000  0.8897483200000000  0.2081526100000000vasp-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