# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c48ea6cf-2a09-4f38-9789-db59b34486da/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 Sm3CuGeSe7 / P6_3 (173) / materials id 570226](https://mdr.nims.go.jp/datasets/c5761c5a-ffc0-4956-8ee6-b9fce0de5688)

## 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>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Sm Cu Ge Se   1.0    10.3678255600000000   -0.0000000400000000    0.0000000000000000    -5.1839127400000002    8.9788003399999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9905213699999997 Sm Cu Ge Se   6   2   2  14Direct   0.3552831000000000  0.2246036300000000  0.7519610800000001   0.2246036300000000  0.8693205300000000  0.2519610800000000   0.1306794700000000  0.3552831000000000  0.2519610800000000   0.8693205300000000  0.6447168999999999  0.7519610800000001   0.6447168999999999  0.7753963699999999  0.2519610800000000   0.7753963699999999  0.1306794700000000  0.7519610800000001   0.0000000000000000  0.0000000000000000  0.7222004200000001   0.0000000000000000  0.0000000000000000  0.2222004200000000   0.3333333300000000  0.6666666700000000  0.8343864500000000   0.6666666700000000  0.3333333300000000  0.3343864500000000   0.9037063300000000  0.7406854600000000  0.2342030500000000   0.1630208700000000  0.9037063300000000  0.7342030500000001   0.3333333300000000  0.6666666700000000  0.4456113800000000   0.4836926700000000  0.9059599900000000  0.9975364600000000   0.0940400100000000  0.5777326800000000  0.9975364600000000   0.9059599900000000  0.4222673200000000  0.4975364600000000   0.8369791300000000  0.0962936700000000  0.2342030500000000   0.7406854600000000  0.8369791300000000  0.7342030500000001   0.4222673200000000  0.5163073300000001  0.9975364600000000   0.2593145400000000  0.1630208700000000  0.2342030500000000   0.5777326800000000  0.4836926700000000  0.4975364600000000   0.6666666700000000  0.3333333300000000  0.9456113800000000   0.0962936700000000  0.2593145400000000  0.7342030500000001   0.5163073300000001  0.0940400100000000  0.4975364600000000vasp-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