# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/045266ff-facb-45b3-98f4-fbaa7ff4ec8d/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 Sm3CuGeS7 / P6_3 (173) / materials id 555978](https://mdr.nims.go.jp/datasets/a352a50b-df55-45c2-84bb-4031d1a84507)

## 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>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 Sm Cu Ge S   1.0     9.9437355200000006    0.0000000000000000    0.0000000000000000    -4.9718677600000003    8.6115275699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7155648899999996 Sm Cu Ge S   6   2   2  14Direct   0.1286747200000000  0.7720242700000000  0.7416429900000000   0.3566504500000000  0.1286747200000000  0.2416429900000000   0.8713252800000000  0.2279757300000000  0.2416429900000000   0.2279757300000000  0.3566504500000000  0.7416429900000000   0.6433495499999999  0.8713252800000000  0.7416429900000000   0.7720242700000000  0.6433495499999999  0.2416429900000000   0.0000000000000000  0.0000000000000000  0.7126450799999999   0.0000000000000000  0.0000000000000000  0.2126450800000000   0.6666666700000000  0.3333333300000000  0.8229634600000000   0.3333333300000000  0.6666666700000000  0.3229634600000000   0.5811581900000000  0.0995363500000000  0.9810124800000000   0.3333333300000000  0.6666666700000000  0.9414278800000000   0.0929507500000000  0.8373342400000000  0.2243657400000000   0.1626657600000000  0.2556165000000000  0.2243657400000000   0.6666666700000000  0.3333333300000000  0.4414278800000000   0.8373342400000000  0.7443835000000000  0.7243657400000000   0.2556165000000000  0.0929507500000000  0.7243657400000000   0.9070492500000000  0.1626657600000000  0.7243657400000000   0.7443835000000000  0.9070492500000000  0.2243657400000000   0.4188418100000000  0.9004636500000001  0.4810124800000000   0.4816218400000000  0.5811581900000000  0.4810124800000000   0.5183781599999999  0.4188418100000000  0.9810124800000000   0.9004636500000001  0.4816218400000000  0.9810124800000000   0.0995363500000000  0.5183781599999999  0.4810124800000000vasp-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