# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2de5958-4f01-419d-949f-13a8786d94be/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 Ba(NdS2)2 / Pnma (62) / materials id 866306](https://mdr.nims.go.jp/datasets/9065ee5e-7398-448c-aa16-eb5730b5431e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  48</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 = 336.295700     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 = 336.295700     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 Ba Nd S   1.0    11.7196512199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1963872999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7553442900000000 Ba Nd S   4   8  16Direct   0.2632182700000000  0.2500000000000000  0.6576059800000000   0.2367817300000000  0.7500000000000000  0.1576059800000000   0.7632182700000000  0.2500000000000000  0.8423940200000000   0.7367817300000000  0.7500000000000000  0.3423940200000000   0.6056532000000000  0.2500000000000000  0.5979904899999999   0.8943468000000000  0.7500000000000000  0.0979904900000000   0.1056532000000000  0.2500000000000000  0.9020095100000000   0.3943468000000000  0.7500000000000000  0.4020095100000000   0.5619640000000000  0.2500000000000000  0.1097542300000000   0.9380360000000000  0.7500000000000000  0.6097542300000001   0.0619640000000000  0.2500000000000000  0.3902457700000000   0.4380360000000000  0.7500000000000000  0.8902457700000000   0.0024044900000000  0.2500000000000000  0.7194754500000000   0.4975955100000000  0.7500000000000000  0.2194754500000000   0.5024044900000000  0.2500000000000000  0.7805245500000000   0.9975955100000000  0.7500000000000000  0.2805245500000000   0.8506869699999999  0.2500000000000000  0.4914193200000000   0.6493130300000001  0.7500000000000000  0.9914193200000000   0.3506869700000000  0.2500000000000000  0.0085806800000000   0.1493130300000000  0.7500000000000000  0.5085806800000000   0.7756732800000000  0.2500000000000000  0.1846539000000000   0.7243267200000000  0.7500000000000000  0.6846539000000000   0.2756732800000000  0.2500000000000000  0.3153461000000000   0.2243267200000000  0.7500000000000000  0.8153461000000000   0.5585847600000000  0.2500000000000000  0.4141146000000000   0.9414152400000000  0.7500000000000000  0.9141146000000000   0.0585847600000000  0.2500000000000000  0.0858854000000000   0.4414152400000000  0.7500000000000000  0.5858854000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     5     1 0.000 0.000 0.000