# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60ce4898-babb-456a-a818-31a5a29b9788/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 Nd3SiAgSe7 / P6_3 (173) / materials id 17827](https://mdr.nims.go.jp/datasets/2a975605-950c-4636-b559-12cd697b1c00)

## 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>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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>  12</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 Si Se Ag Nd   1.0    10.5690235300000008    0.0000000200000000    0.0000000000000000    -5.2845117799999999    9.1530428599999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9666562900000004 Si Se Ag Nd   2  14   2   6Direct   0.6666666700000000  0.3333333300000000  0.6201654400000001   0.3333333300000000  0.6666666700000000  0.1201654400000000   0.4152626300000000  0.5207865899999999  0.2722641400000000   0.5847373700000000  0.4792134100000000  0.7722641400000000   0.8944760400000000  0.4152626300000000  0.7722641400000000   0.4792134100000000  0.8944760400000000  0.2722641400000000   0.2718274300000000  0.1758318700000000  0.5198524500000000   0.1758318700000000  0.9040044400000000  0.0198524500000000   0.5207865899999999  0.1055239600000000  0.7722641400000000   0.1055239600000000  0.5847373700000000  0.2722641400000000   0.6666666700000000  0.3333333300000000  0.2418807700000000   0.3333333300000000  0.6666666700000000  0.7418807700000001   0.7281725700000000  0.8241681300000000  0.0198524500000000   0.8241681300000000  0.0959955600000000  0.5198524500000000   0.9040044400000000  0.7281725700000000  0.5198524500000000   0.0959955600000000  0.2718274300000000  0.0198524500000000   0.0000000000000000  0.0000000000000000  0.4922713000000000   0.0000000000000000  0.0000000000000000  0.9922713000000000   0.2307159700000000  0.8733803300000000  0.5333242600000000   0.8733803300000000  0.6426643700000000  0.0333242600000000   0.3573356300000000  0.2307159700000000  0.0333242600000000   0.6426643700000000  0.7692840300000000  0.5333242600000000   0.1266196700000000  0.3573356300000000  0.5333242600000000   0.7692840300000000  0.1266196700000000  0.0333242600000000vasp-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