# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5be26e20-b048-43f8-a5aa-aa53953e0b88/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 Nd5AgS8 / I-4 (82) / materials id 37449](https://mdr.nims.go.jp/datasets/4259df43-df51-4aaf-9a7a-94895dedddf5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  40</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  64</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 Ag Nd S   1.0     8.3995594600000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3995594600000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5107127499999997 Ag Nd S   2  10  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1300589600000000  0.7492343800000000  0.6318845000000000   0.2507656200000000  0.1300589600000000  0.3681155000000000   0.8699410400000001  0.2507656200000000  0.6318845000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2492343800000000  0.3699410400000000  0.8681155000000000   0.6300589599999999  0.2492343800000000  0.1318845000000000   0.7507656200000000  0.6300589599999999  0.8681155000000000   0.3699410400000000  0.7507656200000000  0.1318845000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7492343800000000  0.8699410400000001  0.3681155000000000   0.9292750300000000  0.3210619900000000  0.9563258200000000   0.0790957500000000  0.8201349500000000  0.3129250500000000   0.8210619900000000  0.5707249700000000  0.5436741800000000   0.1789380100000000  0.4292750300000000  0.5436741800000000   0.3201349500000000  0.4209042500000000  0.1870749500000000   0.9209042500000000  0.1798650500000000  0.3129250500000000   0.0707249700000000  0.6789380100000000  0.9563258200000000   0.1798650500000000  0.0790957500000000  0.6870749500000000   0.4292750300000000  0.8210619900000000  0.4563258200000000   0.5790957500000000  0.3201349500000000  0.8129250500000000   0.3210619900000000  0.0707249700000000  0.0436741800000000   0.6789380100000000  0.9292750300000000  0.0436741800000000   0.8201349500000000  0.9209042500000000  0.6870749500000000   0.4209042500000000  0.6798650500000001  0.8129250500000000   0.5707249700000000  0.1789380100000000  0.4563258200000000   0.6798650500000001  0.5790957500000000  0.1870749500000000vasp-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     2 0.000 0.000 0.000