# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/253e7817-d95b-4eb1-b653-9dc53fbcc0d9/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 Sm3SiCuSe7 / P6_3 (173) / materials id 570045](https://mdr.nims.go.jp/datasets/ce78e5f3-2e0d-47ec-8423-2f4bbd9a313b)

## 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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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>  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 Si Cu Se   1.0    10.3635405899999995    0.0000000000000000    0.0000000000000000    -5.1817702800000003    8.9750894199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9353738399999996 Sm Si Cu Se   6   2   2  14Direct   0.6444251500000000  0.8713226700000000  0.2566297800000000   0.2268975200000000  0.3555748500000000  0.2566297800000000   0.3555748500000000  0.1286773300000000  0.7566297800000000   0.8713226700000000  0.2268975200000000  0.7566297800000000   0.1286773300000000  0.7731024800000000  0.2566297800000000   0.7731024800000000  0.6444251500000000  0.7566297800000000   0.6666666700000000  0.3333333300000000  0.1701613900000000   0.3333333300000000  0.6666666700000000  0.6701613900000001   0.0000000000000000  0.0000000000000000  0.2843520600000000   0.0000000000000000  0.0000000000000000  0.7843520600000000   0.8988537100000000  0.4800634800000000  0.0177969400000000   0.6666666700000000  0.3333333300000000  0.5496251800000000   0.9061854200000000  0.1648175400000000  0.2723972300000000   0.8351824600000000  0.7413679000000000  0.2723972300000000   0.3333333300000000  0.6666666700000000  0.0496251800000000   0.2586321000000000  0.0938145800000000  0.2723972300000000   0.4187902300000000  0.8988537100000000  0.5177969400000000   0.7413679000000000  0.9061854200000000  0.7723972299999999   0.0938145800000000  0.8351824600000000  0.7723972299999999   0.4800634800000000  0.5812097700000001  0.5177969400000000   0.5812097700000001  0.1011462900000000  0.0177969400000000   0.1648175400000000  0.2586321000000000  0.7723972299999999   0.5199365200000000  0.4187902300000000  0.0177969400000000   0.1011462900000000  0.5199365200000000  0.5177969400000000vasp-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