# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0602b850-bb20-475c-90dd-febaa5925795/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 Ho3Se3N / C2/c (15) / materials id 607806](https://mdr.nims.go.jp/datasets/f518ef12-a2d9-431d-bc1a-d3d65754ff95)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Ho Se N   1.0    11.3953214400000000    0.0000000000000000   -0.0045887800000000     0.0000000000000000    9.9832755399999993    0.0000000000000000    -4.7764105399999996    0.0000000000000000   11.4056502099999992 Ho Se N  24  24   8Direct   0.8195543800000000  0.4275839800000000  0.6130914400000000   0.0737299100000000  0.8623163300000000  0.1226759400000000   0.9262700900000000  0.8623163300000000  0.3773240600000000   0.6802915300000000  0.6586997200000000  0.3820134000000000   0.9262700900000000  0.1376836700000000  0.8773240600000000   0.1804456200000000  0.4275839800000000  0.8869085600000000   0.0737299100000000  0.1376836700000000  0.6226759399999999   0.8195543800000000  0.5724160200000000  0.1130914400000000   0.3197084700000000  0.6586997200000000  0.1179866000000000   0.1804456200000000  0.5724160200000000  0.3869085600000000   0.6802915300000000  0.3413002800000000  0.8820133999999999   0.3197084700000000  0.3413002800000000  0.6179866000000001   0.3195543800000000  0.9275839800000000  0.6130914400000000   0.5737299100000000  0.3623163300000000  0.1226759400000000   0.4262700900000000  0.3623163300000000  0.3773240600000000   0.1802915300000000  0.1586997200000000  0.3820134000000000   0.4262700900000000  0.6376836699999999  0.8773240600000000   0.6804456200000000  0.9275839800000000  0.8869085600000000   0.5737299100000000  0.6376836699999999  0.6226759399999999   0.3195543800000000  0.0724160200000000  0.1130914400000000   0.8197084700000000  0.1586997200000000  0.1179866000000000   0.6804456200000000  0.0724160200000000  0.3869085600000000   0.1802915300000000  0.8413002800000000  0.8820133999999999   0.8197084700000000  0.8413002800000000  0.6179866000000001   0.9268976100000000  0.1468314500000000  0.3735584800000000   0.0802243300000000  0.5841078300000000  0.1394204100000000   0.0802243300000000  0.4158921700000000  0.6394204100000001   0.6758778300000000  0.6330786300000000  0.8718135900000000   0.9268976100000000  0.8531685500000000  0.8735584800000000   0.0731023900000000  0.8531685500000000  0.6264415200000000   0.3241221700000000  0.6330786300000000  0.6281864100000000   0.0731023900000000  0.1468314500000000  0.1264415200000000   0.3241221700000000  0.3669213700000000  0.1281864100000000   0.9197756700000000  0.4158921700000000  0.8605795899999999   0.6758778300000000  0.3669213700000000  0.3718135900000000   0.9197756700000000  0.5841078300000000  0.3605795900000000   0.4268976100000000  0.6468314500000000  0.3735584800000000   0.5802243300000001  0.0841078300000000  0.1394204100000000   0.5802243300000001  0.9158921700000000  0.6394204100000001   0.1758778300000000  0.1330786300000000  0.8718135900000000   0.4268976100000000  0.3531685500000000  0.8735584800000000   0.5731023900000001  0.3531685500000000  0.6264415200000000   0.8241221700000000  0.1330786300000000  0.6281864100000000   0.5731023900000001  0.6468314500000000  0.1264415200000000   0.8241221700000000  0.8669213700000000  0.1281864100000000   0.4197756700000000  0.9158921700000000  0.8605795899999999   0.1758778300000000  0.8669213700000000  0.3718135900000000   0.4197756700000000  0.0841078300000000  0.3605795900000000   0.2578219800000000  0.6328791600000000  0.9241019900000000   0.7421780200000000  0.6328791600000000  0.5758980100000000   0.2578219800000000  0.3671208400000000  0.4241019900000000   0.7421780200000000  0.3671208400000000  0.0758980100000000   0.7578219800000000  0.1328791600000000  0.9241019900000000   0.2421780200000000  0.1328791600000000  0.5758980100000000   0.7578219800000000  0.8671208400000000  0.4241019900000000   0.2421780200000000  0.8671208400000000  0.0758980100000000vasp-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