# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79d7b9cc-e0b4-4609-9fff-90b107f2007a/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 Pr3Si6N11 / P4bm (100) / materials id 16929](https://mdr.nims.go.jp/datasets/899c020e-fd6c-4d10-9c32-d740c054c899)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  66</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  18</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 N Si Pr   1.0    10.1080898799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1080898799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8537799100000001 N Si Pr  22  12   6Direct   0.5000000000000000  0.0000000000000000  0.4352711600000000   0.0000000000000000  0.5000000000000000  0.4352711600000000   0.1797001100000000  0.9203320300000000  0.0067817100000000   0.8202998900000000  0.0796679700000000  0.0067817100000000   0.9203320300000000  0.8202998900000000  0.0067817100000000   0.0796679700000000  0.1797001100000000  0.0067817100000000   0.5796679700000000  0.3202998900000000  0.0067817100000000   0.6797001100000000  0.5796679700000000  0.0067817100000000   0.3202998900000000  0.4203320300000000  0.0067817100000000   0.4203320300000000  0.6797001100000000  0.0067817100000000   0.8464165700000000  0.3464165700000000  0.0583104300000000   0.6535834300000001  0.8464165700000000  0.0583104300000000   0.3464165700000000  0.1535834300000000  0.0583104300000000   0.1535834300000000  0.6535834300000001  0.0583104300000000   0.5759090700000000  0.7290593000000001  0.5400423700000000   0.2709407000000000  0.5759090700000000  0.5400423700000000   0.7290593000000001  0.4240909300000000  0.5400423700000000   0.4240909300000000  0.2709407000000000  0.5400423700000000   0.9240909300000000  0.2290593000000000  0.5400423700000000   0.0759090700000000  0.7709407000000000  0.5400423700000000   0.7709407000000000  0.9240909300000000  0.5400423700000000   0.2290593000000000  0.0759090700000000  0.5400423700000000   0.1173855200000000  0.6173855200000000  0.4049326300000000   0.3826144800000000  0.1173855200000000  0.4049326300000000   0.6173855200000000  0.8826144800000000  0.4049326300000000   0.8826144800000000  0.3826144800000000  0.4049326300000000   0.2088384900000000  0.0791284300000000  0.8947568100000000   0.7911615100000000  0.9208715700000000  0.8947568100000000   0.0791284300000000  0.7911615100000000  0.8947568100000000   0.9208715700000000  0.2088384900000000  0.8947568100000000   0.4208715700000000  0.2911615100000000  0.8947568100000000   0.7088384900000000  0.4208715700000000  0.8947568100000000   0.2911615100000000  0.5791284300000000  0.8947568100000000   0.5791284300000000  0.7088384900000000  0.8947568100000000   0.0000000000000000  0.0000000000000000  0.3522494000000000   0.5000000000000000  0.5000000000000000  0.3522494000000000   0.6819125699999999  0.1819125700000000  0.3695248700000000   0.8180874300000001  0.6819125699999999  0.3695248700000000   0.1819125700000000  0.3180874300000000  0.3695248700000000   0.3180874300000000  0.8180874300000001  0.3695248700000000vasp-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     2     2     4 0.000 0.000 0.000