# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8aeee67-ea20-4261-b64a-1fd3c462ce6c/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 ZnCN2 / I-42d (122) / materials id 29826](https://mdr.nims.go.jp/datasets/0975df14-fe16-40bb-9ff4-a94de1966987)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </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>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 C N Zn   1.0     8.7840480799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7840480799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4096543800000001 C N Zn   8  16   8Direct   0.4303574900000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.4303574900000000  0.3750000000000000   0.5696425100000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.5696425100000000  0.3750000000000000   0.9303574900000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.9303574900000000  0.8750000000000000   0.0696425100000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.0696425100000000  0.8750000000000000   0.3087765400000000  0.5737541200000000  0.1685497300000000   0.5737541200000000  0.6912234600000000  0.8314502699999999   0.6912234600000000  0.4262458800000000  0.1685497300000000   0.4262458800000000  0.3087765400000000  0.8314502699999999   0.1912234600000000  0.5737541200000000  0.5814502699999999   0.4262458800000000  0.1912234600000000  0.4185497300000000   0.5737541200000000  0.8087765400000000  0.4185497300000000   0.8087765400000000  0.4262458800000000  0.5814502699999999   0.8087765400000000  0.0737541200000000  0.6685497300000001   0.0737541200000000  0.1912234600000000  0.3314502700000000   0.1912234600000000  0.9262458800000000  0.6685497300000001   0.9262458800000000  0.8087765400000000  0.3314502700000000   0.6912234600000000  0.0737541200000000  0.0814502700000000   0.9262458800000000  0.6912234600000000  0.9185497300000000   0.0737541200000000  0.3087765400000000  0.9185497300000000   0.3087765400000000  0.9262458800000000  0.0814502700000000   0.4545761800000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.4545761800000000  0.8750000000000000   0.7500000000000000  0.5454238200000000  0.8750000000000000   0.5454238200000000  0.2500000000000000  0.1250000000000000   0.9545761800000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.9545761800000000  0.3750000000000000   0.2500000000000000  0.0454238200000000  0.3750000000000000   0.0454238200000000  0.7500000000000000  0.6250000000000000vasp-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