# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/43c4cb6e-dfc3-418f-8b58-726152e8a257/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 NdPb4F11 / Cm (8) / materials id 675342](https://mdr.nims.go.jp/datasets/ca0ed24a-6890-4150-a35f-f80112508bc2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  88</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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/POSCAR-unitcell Nd Pb F   1.0     7.0895425000000003    0.0000000000000000   -0.0132228500000000     0.0000000000000000    4.0938134200000000    0.0000000000000000    -2.3307250800000001    0.0000000000000000   17.2171388900000011 Nd Pb F   2   8  22Direct   0.8742929699999999  0.5000000000000000  0.1895283500000000   0.3742929700000000  0.0000000000000000  0.1895283500000000   0.4778549500000000  0.5000000000000000  0.0008670200000000   0.0776043300000000  0.5000000000000000  0.8000222000000000   0.6770179700000001  0.5000000000000000  0.5981252300000000   0.2758852600000000  0.5000000000000000  0.3944632800000000   0.9778549500000000  0.0000000000000000  0.0008670200000000   0.5776043300000000  0.0000000000000000  0.8000222000000000   0.1770179700000000  0.0000000000000000  0.5981252300000000   0.7758852600000000  0.0000000000000000  0.3944632800000000   0.1259555800000000  0.5000000000000000  0.9451149300000000   0.4291403200000000  0.5000000000000000  0.8546219600000000   0.3268785700000000  0.5000000000000000  0.5477122800000001   0.7269242100000000  0.5000000000000000  0.7480059500000000   0.0276262500000000  0.5000000000000000  0.6499667400000000   0.9217855100000000  0.5000000000000000  0.3321612300000000   0.6257980200000000  0.5000000000000000  0.4441768600000000   0.5398063200000001  0.5000000000000000  0.1861782700000000   0.2299756200000000  0.5000000000000000  0.2566737300000000   0.1837202800000000  0.5000000000000000  0.1180844300000000   0.8277340200000000  0.5000000000000000  0.0502975700000000   0.6259555800000001  0.0000000000000000  0.9451149300000000   0.9291403200000000  0.0000000000000000  0.8546219600000000   0.8268785700000000  0.0000000000000000  0.5477122800000001   0.2269242100000000  0.0000000000000000  0.7480059500000000   0.5276262500000000  0.0000000000000000  0.6499667400000000   0.4217855100000000  0.0000000000000000  0.3321612300000000   0.1257980200000000  0.0000000000000000  0.4441768600000000   0.0398063200000000  0.0000000000000000  0.1861782700000000   0.7299756200000000  0.0000000000000000  0.2566737300000000   0.6837202800000000  0.0000000000000000  0.1180844300000000   0.3277340200000000  0.0000000000000000  0.0502975700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     5     1 0.000 0.000 0.000