# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80f76f1a-505e-4dd3-a25d-468f90cdb6bd/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 Lu2(CN2)3 / R32 (155) / materials id 568116](https://mdr.nims.go.jp/datasets/02e5fa59-2373-47d3-9045-7c25c2af0a59)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 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/POSCAR-unitcell Lu C N   1.0     6.1680153300000002    0.0000000000000000    0.0000000000000000    -3.0840076700000001    5.3416579700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8548491100000000 Lu C N   6   9  18Direct   0.3333333300000000  0.6666666700000000  0.8394155200000000   0.3333333300000000  0.6666666700000000  0.4939178100000000   0.0000000000000000  0.0000000000000000  0.1727488500000000   0.0000000000000000  0.0000000000000000  0.8272511499999999   0.6666666700000000  0.3333333300000000  0.5060821900000000   0.6666666700000000  0.3333333300000000  0.1605844800000000   0.2845475100000000  0.2845475100000000  0.0000000000000000   0.0000000000000000  0.7154524900000000  0.0000000000000000   0.7154524900000000  0.0000000000000000  0.0000000000000000   0.9512141700000000  0.6178808400000000  0.3333333300000000   0.6666666700000000  0.0487858300000000  0.3333333300000000   0.3821191600000000  0.3333333300000000  0.3333333300000000   0.6178808400000000  0.9512141700000000  0.6666666700000000   0.3333333300000000  0.3821191600000000  0.6666666700000000   0.0487858300000000  0.6666666700000000  0.6666666700000000   0.2345350400000000  0.3275160200000000  0.9243797800000000   0.4321316300000000  0.4263143100000000  0.4089535600000000   0.9941826800000000  0.5678683700000000  0.4089535600000000   0.0929809800000000  0.7654649600000000  0.9243797800000000   0.5736856900000000  0.0058173200000000  0.4089535600000000   0.6724839800000000  0.9070190200000000  0.9243797800000000   0.9012017100000000  0.6608493500000000  0.2577131100000000   0.0987982900000000  0.7596476500000000  0.7422868899999999   0.6608493500000000  0.9012017100000000  0.7422868899999999   0.7596476500000000  0.0987982900000000  0.2577131100000000   0.2403523500000000  0.3391506500000000  0.7422868899999999   0.3391506500000000  0.2403523500000000  0.2577131100000000   0.5678683700000000  0.9941826800000000  0.5910464400000000   0.7654649600000000  0.0929809800000000  0.0756202200000000   0.3275160200000000  0.2345350400000000  0.0756202200000000   0.4263143100000000  0.4321316300000000  0.5910464400000000   0.9070190200000000  0.6724839800000000  0.0756202200000000   0.0058173200000000  0.5736856900000000  0.5910464400000000vasp-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     4     1 0.000 0.000 0.000