# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/09c856be-ee18-48db-a6fa-49ce28b33826/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 ErCo(CN)6 / P6_3/mmc (194) / materials id 6185](https://mdr.nims.go.jp/datasets/1bca0331-2287-4990-84a0-623bc9971f95)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>    <rc><c>   8</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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/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 C N Co Er   1.0     7.3265867800000004    0.0000000000000000    0.0000000000000000    -3.6632933799999998    6.3450102599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8679057100000005 C N Co Er  12  12   2   2Direct   0.1180948700000000  0.8819051300000000  0.4166538700000000   0.7638102800000000  0.8819051300000000  0.4166538700000000   0.1180948700000000  0.2361897200000000  0.4166538700000000   0.8819051300000000  0.7638102800000000  0.9166538700000000   0.7638102800000000  0.8819051300000000  0.0833461300000000   0.8819051300000000  0.7638102800000000  0.5833461300000000   0.8819051300000000  0.1180948700000000  0.5833461300000000   0.1180948700000000  0.8819051300000000  0.0833461300000000   0.1180948700000000  0.2361897200000000  0.0833461300000000   0.8819051300000000  0.1180948700000000  0.9166538700000000   0.2361897200000000  0.1180948700000000  0.9166538700000000   0.2361897200000000  0.1180948700000000  0.5833461300000000   0.8078345800000000  0.6156691599999999  0.8625818900000000   0.1921654200000000  0.3843308400000000  0.3625818900000000   0.6156691599999999  0.8078345800000000  0.3625818900000000   0.1921654200000000  0.8078345800000000  0.3625818900000000   0.6156691599999999  0.8078345800000000  0.1374181100000000   0.8078345800000000  0.6156691599999999  0.6374181100000000   0.8078345800000000  0.1921654200000000  0.6374181100000000   0.1921654200000000  0.8078345800000000  0.1374181100000000   0.1921654200000000  0.3843308400000000  0.1374181100000000   0.8078345800000000  0.1921654200000000  0.8625818900000000   0.3843308400000000  0.1921654200000000  0.8625818900000000   0.3843308400000000  0.1921654200000000  0.6374181100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  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     3     3     2 0.000 0.000 0.000