# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65a1bbbd-95ba-4b62-8f56-d6d481b887c2/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 Ca(NdS2)2 / I-42d (122) / materials id 35876](https://mdr.nims.go.jp/datasets/689f1dc1-fccc-43ac-95e9-b3327b7d179c)

## 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>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</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 = 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 Ca Nd S   1.0     8.4291159899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4291159899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4781751500000002 Ca Nd S   4   8  16Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.8720462099999999  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.6279537900000001  0.3750000000000000   0.6279537900000001  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.3720462100000000  0.3750000000000000   0.3720462100000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.1279537900000000  0.8750000000000000   0.1279537900000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.8720462099999999  0.8750000000000000   0.5752278000000000  0.3232486000000000  0.3017723400000000   0.8232486000000000  0.5752278000000000  0.0517723400000000   0.8232486000000000  0.9247722000000000  0.1982276600000000   0.1767514000000000  0.4247722000000000  0.0517723400000000   0.9247722000000000  0.3232486000000000  0.4482276600000000   0.5752278000000000  0.1767514000000000  0.9482276600000000   0.1767514000000000  0.0752278000000000  0.1982276600000000   0.9247722000000000  0.1767514000000000  0.8017723400000000   0.0752278000000000  0.8232486000000000  0.8017723400000000   0.3232486000000000  0.0752278000000000  0.5517723400000000   0.3232486000000000  0.4247722000000000  0.6982276600000000   0.6767514000000000  0.9247722000000000  0.5517723400000000   0.4247722000000000  0.8232486000000000  0.9482276600000000   0.0752278000000000  0.6767514000000000  0.4482276600000000   0.6767514000000000  0.5752278000000000  0.6982276600000000   0.4247722000000000  0.6767514000000000  0.3017723400000000vasp-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     2     2 0.000 0.000 0.000