# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/133aca4e-a007-4dfb-ba88-bfe22260d53e/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 PbCN2 / Pna2_1 (33) / materials id 619032](https://mdr.nims.go.jp/datasets/85697825-3bad-46e4-bb29-95f2eeaf1944)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Pb C N   1.0     5.5229989100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8381502500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8145980499999999 Pb C N   4   4   8Direct   0.3905342300000000  0.6362287099999999  0.4712473600000000   0.1094657700000000  0.1362287100000000  0.9712473600000000   0.6094657700000000  0.3637712900000000  0.9712473600000000   0.8905342300000000  0.8637712900000000  0.4712473600000000   0.3831575800000000  0.8982985600000000  0.9712509700000000   0.6168424200000000  0.1017014400000000  0.4712509700000000   0.8831575800000000  0.6017014400000000  0.9712509700000000   0.1168424200000000  0.3982985600000000  0.4712509700000000   0.8249360200000000  0.0606343400000000  0.4712603600000000   0.6750639800000000  0.5606343400000000  0.9712603600000000   0.9179375000000000  0.3525351500000000  0.4712413300000000   0.5820624999999999  0.8525351500000000  0.9712413300000000   0.4179375000000000  0.1474648500000000  0.4712413300000000   0.3249360200000000  0.4393656600000000  0.4712603600000000   0.1750639800000000  0.9393656600000000  0.9712603600000000   0.0820625000000000  0.6474648500000000  0.9712413300000000vasp-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     4     2     5 0.000 0.000 0.000