# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12a04f7c-7ca2-426b-9196-9a8f880a8314/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 / R-3c (167) / materials id 607712](https://mdr.nims.go.jp/datasets/7283f11c-1182-4ad9-ac3d-d1223b59b0f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  18</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  36</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     6.2098115099999998    0.0000000000000000    0.0000000000000000    -3.1049057499999999    5.3778545199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   29.3986266600000015 Lu C N  12  18  36Direct   0.3333333300000000  0.6666666700000000  0.3308829300000000   0.6666666700000000  0.3333333300000000  0.1691170700000000   0.3333333300000000  0.6666666700000000  0.0024504100000000   0.0000000000000000  0.0000000000000000  0.1642162600000000   0.0000000000000000  0.0000000000000000  0.6642162600000000   0.3333333300000000  0.6666666700000000  0.5024504100000000   0.0000000000000000  0.0000000000000000  0.3357837400000000   0.6666666700000000  0.3333333300000000  0.4975495900000000   0.6666666700000000  0.3333333300000000  0.9975495900000000   0.0000000000000000  0.0000000000000000  0.8357837400000000   0.6666666700000000  0.3333333300000000  0.6691170700000000   0.3333333300000000  0.6666666700000000  0.8308829300000000   0.3721526300000000  0.3333333300000000  0.0833333300000000   0.2945140400000000  0.0000000000000000  0.2500000000000000   0.7054859600000001  0.7054859600000001  0.2500000000000000   0.0000000000000000  0.2945140400000000  0.2500000000000000   0.6666666700000000  0.0388193000000000  0.0833333300000000   0.9611807000000000  0.6278473700000000  0.0833333300000000   0.0388193000000000  0.6666666700000000  0.4166666700000000   0.9611807000000000  0.3333333300000000  0.5833333300000000   0.3721526300000000  0.0388193000000000  0.5833333300000000   0.6666666700000000  0.6278473700000000  0.5833333300000000   0.3333333300000000  0.3721526300000000  0.4166666700000000   0.6278473700000000  0.9611807000000000  0.4166666700000000   0.7054859600000001  0.0000000000000000  0.7500000000000000   0.6278473700000000  0.6666666700000000  0.9166666700000000   0.0388193000000000  0.3721526300000000  0.9166666700000000   0.3333333300000000  0.9611807000000000  0.9166666700000000   0.0000000000000000  0.7054859600000001  0.7500000000000000   0.2945140400000000  0.2945140400000000  0.7500000000000000   0.9200900600000000  0.6624320900000000  0.1227605600000000   0.6709012400000001  0.7465766100000000  0.2894272300000000   0.3375679100000000  0.2576579400000000  0.1227605600000000   0.3290987600000000  0.0756753900000000  0.2105727700000000   0.4132432800000000  0.4090087200000000  0.0439061100000000   0.5909912800000000  0.0042345700000000  0.0439061100000000   0.9957654300000000  0.5867567200000000  0.0439061100000000   0.2534233900000000  0.9243246100000000  0.2894272300000000   0.7465766100000000  0.6709012400000001  0.2105727700000000   0.0756753900000000  0.3290987600000000  0.2894272300000000   0.7423420600000000  0.0799099400000000  0.1227605600000000   0.9243246100000000  0.2534233900000000  0.2105727700000000   0.5867567200000000  0.9957654300000000  0.4560938900000000   0.3375679100000000  0.0799099400000000  0.6227605600000000   0.0042345700000000  0.5909912800000000  0.4560938900000000   0.9957654300000000  0.4090087200000000  0.5439061100000000   0.0799099400000000  0.7423420600000000  0.3772394400000000   0.2576579400000000  0.3375679100000000  0.3772394400000000   0.6624320900000000  0.9200900600000000  0.3772394400000000   0.9200900600000000  0.2576579400000000  0.6227605600000000   0.4132432800000000  0.0042345700000000  0.5439061100000000   0.7423420600000000  0.6624320900000000  0.6227605600000000   0.4090087200000000  0.4132432800000000  0.4560938900000000   0.5909912800000000  0.5867567200000000  0.5439061100000000   0.2534233900000000  0.3290987600000000  0.7894272300000000   0.0042345700000000  0.4132432800000000  0.9560938900000000   0.6709012400000001  0.9243246100000000  0.7894272300000000   0.6624320900000000  0.7423420600000000  0.8772394400000000   0.7465766100000000  0.0756753900000000  0.7105727700000000   0.9243246100000000  0.6709012400000001  0.7105727700000000   0.3290987600000000  0.2534233900000000  0.7105727700000000   0.5867567200000000  0.5909912800000000  0.9560938900000000   0.0799099400000000  0.3375679100000000  0.8772394400000000   0.4090087200000000  0.9957654300000000  0.9560938900000000   0.0756753900000000  0.7465766100000000  0.7894272300000000   0.2576579400000000  0.9200900600000000  0.8772394400000000vasp-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