# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ed83171-1c94-4db9-af3f-cc2172537a0a/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 Dy3CuSnS7 / P6_3 (173) / materials id 561499](https://mdr.nims.go.jp/datasets/fb3c0862-15fc-48c4-b4b7-1e6b26bf1b0d)

## 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>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_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 Dy Cu Sn S   1.0     9.6433433900000001   -0.0000001100000000    0.0000000000000000    -4.8216715900000002    8.3513804100000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0485288700000002 Dy Cu Sn S   6   2   2  14Direct   0.8527279600000000  0.2116775300000000  0.2616552400000000   0.1472720400000000  0.7883224700000000  0.7616552400000001   0.7883224700000000  0.6410504299999999  0.2616552400000000   0.6410504299999999  0.8527279600000000  0.7616552400000001   0.3589495700000000  0.1472720400000000  0.2616552400000000   0.2116775300000000  0.3589495700000000  0.7616552400000001   0.0000000000000000  0.0000000000000000  0.1643240000000000   0.0000000000000000  0.0000000000000000  0.6643240000000000   0.6666666700000000  0.3333333300000000  0.8278004900000000   0.3333333300000000  0.6666666700000000  0.3278004900000000   0.6666666700000000  0.3333333300000000  0.4365652600000000   0.4835453100000000  0.5628606100000000  0.5103526500000000   0.5628606100000000  0.0793153200000000  0.0103526500000000   0.1502465600000000  0.2626550100000000  0.1958955100000000   0.3333333300000000  0.6666666700000000  0.9365652600000000   0.2626550100000000  0.1124084500000000  0.6958955099999999   0.5164546900000000  0.4371393900000000  0.0103526500000000   0.8875915500000000  0.1502465600000000  0.6958955099999999   0.4371393900000000  0.9206846800000000  0.5103526500000000   0.8497534400000000  0.7373449900000000  0.6958955099999999   0.0793153200000000  0.5164546900000000  0.5103526500000000   0.1124084500000000  0.8497534400000000  0.1958955100000000   0.7373449900000000  0.8875915500000000  0.1958955100000000   0.9206846800000000  0.4835453100000000  0.0103526500000000vasp-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