# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80a002cc-9bf6-4528-9505-53bbdf455a83/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 Nd4Se3N2 / C2/c (15) / materials id 30292](https://mdr.nims.go.jp/datasets/2863f1cd-67da-4107-aa6d-15a32437e3f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 N Se   1.0    13.0097861300000002    0.0000000000000000   -0.0348845400000000     0.0000000000000000   10.1015933199999992    0.0000000000000000    -0.0414791900000000    0.0000000000000000    6.3705908000000004 Nd N Se  16   8  12Direct   0.8743517700000000  0.6832671100000001  0.0306890400000000   0.1256482300000000  0.6832671100000001  0.4693109600000000   0.1256482300000000  0.3167328900000000  0.9693109600000001   0.8743517700000000  0.3167328900000000  0.5306890399999999   0.3349542400000000  0.5804822100000000  0.0693692300000000   0.6650457599999999  0.5804822100000000  0.4306307700000000   0.6650457599999999  0.4195177900000000  0.9306307700000001   0.3349542400000000  0.4195177900000000  0.5693692299999999   0.3743517700000000  0.1832671100000000  0.0306890400000000   0.6256482300000000  0.1832671100000000  0.4693109600000000   0.6256482300000000  0.8167328899999999  0.9693109600000001   0.3743517700000000  0.8167328899999999  0.5306890399999999   0.8349542400000000  0.0804822100000000  0.0693692300000000   0.1650457600000000  0.0804822100000000  0.4306307700000000   0.1650457600000000  0.9195177900000000  0.9306307700000001   0.8349542400000000  0.9195177900000000  0.5693692299999999   0.7057053400000000  0.6238235700000000  0.0850643300000000   0.2942946600000000  0.6238235700000000  0.4149356700000000   0.2942946600000000  0.3761764300000000  0.9149356700000000   0.7057053400000000  0.3761764300000000  0.5850643300000000   0.2057053400000000  0.1238235700000000  0.0850643300000000   0.7942946600000000  0.1238235700000000  0.4149356700000000   0.7942946600000000  0.8761764300000000  0.9149356700000000   0.2057053400000000  0.8761764300000000  0.5850643300000000   0.0000000000000000  0.9037721600000000  0.2500000000000000   0.0000000000000000  0.0962278400000000  0.7500000000000000   0.8857620900000001  0.3696814700000000  0.0340922400000000   0.1142379100000000  0.3696814700000000  0.4659077600000000   0.1142379100000000  0.6303185300000000  0.9659077600000000   0.8857620900000001  0.6303185300000000  0.5340922400000000   0.5000000000000000  0.4037721600000000  0.2500000000000000   0.5000000000000000  0.5962278400000001  0.7500000000000000   0.3857620900000000  0.8696814700000000  0.0340922400000000   0.6142379099999999  0.8696814700000000  0.4659077600000000   0.6142379099999999  0.1303185300000000  0.9659077600000000   0.3857620900000000  0.1303185300000000  0.5340922400000000vasp-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     3 0.000 0.000 0.000