# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2c1b860f-a409-4bfd-b90f-9993cb385ebe/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 NaHCN2 / Pbcm (57) / materials id 634434](https://mdr.nims.go.jp/datasets/a655131f-115d-4146-ae7c-96c05987d49b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</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 Na H C N   1.0     3.4347927399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3827575900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4732472899999998 Na H C N   4   4   4   8Direct   0.7642652900000000  0.2500000000000000  0.5000000000000000   0.2357347100000000  0.7500000000000000  0.0000000000000000   0.2357347100000000  0.7500000000000000  0.5000000000000000   0.7642652900000000  0.2500000000000000  0.0000000000000000   0.8178836700000001  0.9103189100000000  0.2500000000000000   0.1821163300000000  0.0896810900000000  0.7500000000000000   0.8178836700000001  0.5896810900000000  0.7500000000000000   0.1821163300000000  0.4103189100000000  0.2500000000000000   0.1914072100000000  0.0490413100000000  0.2500000000000000   0.8085927900000001  0.9509586900000000  0.7500000000000000   0.1914072100000000  0.4509586900000000  0.7500000000000000   0.8085927900000001  0.5490413100000000  0.2500000000000000   0.2933077600000000  0.1597869600000000  0.2500000000000000   0.7066922400000000  0.8402130400000000  0.7500000000000000   0.2933077600000000  0.3402130400000000  0.7500000000000000   0.7066922400000000  0.6597869599999999  0.2500000000000000   0.1124931000000000  0.9292106100000000  0.2500000000000000   0.8875069000000000  0.0707893900000000  0.7500000000000000   0.1124931000000000  0.5707893900000001  0.7500000000000000   0.8875069000000000  0.4292106100000000  0.2500000000000000vasp-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     6     2     3 0.000 0.000 0.000