# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/303b9498-b058-4be0-a864-bb7bd04b38dc/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 Nd3SiAgS7 / P6_3 (173) / materials id 864666](https://mdr.nims.go.jp/datasets/c026bd30-424d-4cce-a9ac-7e16b4f21b67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 = 387.224500     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 = 387.224500     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 Nd Si Ag S   1.0    10.1604228899999995   -0.0000000200000000    0.0000000000000000    -5.0802114400000002    8.7991843500000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6953163699999996 Nd Si Ag S   6   2   2  14Direct   0.7644883800000000  0.6404686600000000  0.7501728500000000   0.2355116200000000  0.3595313400000000  0.2501728500000000   0.8759802600000000  0.2355116200000000  0.7501728500000000   0.3595313400000000  0.1240197400000000  0.7501728500000000   0.6404686600000000  0.8759802600000000  0.2501728500000000   0.1240197400000000  0.7644883800000000  0.2501728500000000   0.6666666700000000  0.3333333300000000  0.3360767000000000   0.3333333300000000  0.6666666700000000  0.8360767000000000   0.0000000000000000  0.0000000000000000  0.7093467800000000   0.0000000000000000  0.0000000000000000  0.2093467800000000   0.6666666700000000  0.3333333300000000  0.9660503499999999   0.3333333300000000  0.6666666700000000  0.4660503500000000   0.8876302300000000  0.4768762100000000  0.4828688700000000   0.1123697700000000  0.5231237900000000  0.9828688700000000   0.5892459800000001  0.1123697700000000  0.4828688700000000   0.5231237900000000  0.4107540200000000  0.4828688700000000   0.4768762100000000  0.5892459800000001  0.9828688700000000   0.4107540200000000  0.8876302300000000  0.9828688700000000   0.8226298500000000  0.7306352800000000  0.2376711000000000   0.1773701500000000  0.2693647200000000  0.7376711000000000   0.9080054200000000  0.1773701500000000  0.2376711000000000   0.2693647200000000  0.0919945800000000  0.2376711000000000   0.7306352800000000  0.9080054200000000  0.7376711000000000   0.0919945800000000  0.8226298500000000  0.7376711000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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