# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e146033-a9ca-4e50-bb0d-3fa2d7587beb/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 K5H(CN2)2 / P4/ncc (130) / materials id 777297](https://mdr.nims.go.jp/datasets/59bbefd0-fb71-496d-9ab6-cabea6b47769)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  16</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/POSCAR-unitcell K H C N   1.0     9.0492818300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0492818300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0675594499999992 K H C N  20   4   8  16Direct   0.2947794100000000  0.3961403100000000  0.1006214500000000   0.2947794100000000  0.6038596899999999  0.6006214500000000   0.3961403100000000  0.2947794100000000  0.3993785500000000   0.3961403100000000  0.7052205899999999  0.8993785500000000   0.5000000000000000  0.0000000000000000  0.1510270400000000   0.5000000000000000  0.0000000000000000  0.6510270400000000   0.6038596899999999  0.2947794100000000  0.8993785500000000   0.6038596899999999  0.7052205899999999  0.3993785500000000   0.7052205899999999  0.3961403100000000  0.6006214500000000   0.7052205899999999  0.6038596899999999  0.1006214500000000   0.7947794100000000  0.8961403100000001  0.8993785500000000   0.7947794100000000  0.1038596900000000  0.3993785500000000   0.8961403100000001  0.7947794100000000  0.6006214500000000   0.8961403100000001  0.2052205900000000  0.1006214500000000   0.0000000000000000  0.5000000000000000  0.3489729600000000   0.0000000000000000  0.5000000000000000  0.8489729600000000   0.1038596900000000  0.7947794100000000  0.1006214500000000   0.1038596900000000  0.2052205900000000  0.6006214500000000   0.2052205900000000  0.1038596900000000  0.8993785500000000   0.2052205900000000  0.8961403100000001  0.3993785500000000   0.5000000000000000  0.0000000000000000  0.4020679800000000   0.5000000000000000  0.0000000000000000  0.9020679800000000   0.0000000000000000  0.5000000000000000  0.0979320200000000   0.0000000000000000  0.5000000000000000  0.5979320200000000   0.3528504300000000  0.3528504300000000  0.7500000000000000   0.3528504300000000  0.6471495700000001  0.2500000000000000   0.6471495700000001  0.3528504300000000  0.2500000000000000   0.6471495700000001  0.6471495700000001  0.7500000000000000   0.8528504299999999  0.8528504299999999  0.2500000000000000   0.8528504299999999  0.1471495700000000  0.7500000000000000   0.1471495700000000  0.8528504299999999  0.7500000000000000   0.1471495700000000  0.1471495700000000  0.2500000000000000   0.3058571000000000  0.5993194600000000  0.3481564100000000   0.3058571000000000  0.4006805400000000  0.8481564100000000   0.4006805400000000  0.6941429000000000  0.1518435900000000   0.4006805400000000  0.3058571000000000  0.6518435899999999   0.5993194600000000  0.3058571000000000  0.1518435900000000   0.5993194600000000  0.6941429000000000  0.6518435899999999   0.6941429000000000  0.4006805400000000  0.3481564100000000   0.6941429000000000  0.5993194600000000  0.8481564100000000   0.8058571000000000  0.9006805400000000  0.1518435900000000   0.8058571000000000  0.0993194600000000  0.6518435899999999   0.9006805400000000  0.8058571000000000  0.3481564100000000   0.9006805400000000  0.1941429000000000  0.8481564100000000   0.0993194600000000  0.1941429000000000  0.3481564100000000   0.0993194600000000  0.8058571000000000  0.8481564100000000   0.1941429000000000  0.9006805400000000  0.6518435899999999   0.1941429000000000  0.0993194600000000  0.1518435900000000vasp-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     2 0.000 0.000 0.000