# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06377bd2-80ec-41a9-bd61-a90da8f4f67d/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 Li8SeN2 / I4_1md (109) / materials id 973793](https://mdr.nims.go.jp/datasets/816f289c-6ebc-4577-830b-bb67f06bff80)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   4</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</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 = 648.744200     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 Li Se N   1.0     6.9892234400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9892234400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8646577700000009 Li Se N  32   4   8Direct   0.5000000000000000  0.0000000000000000  0.1145281000000000   0.3113499500000000  0.7335214400000001  0.4242932500000000   0.1886500500000000  0.2335214400000000  0.9242932500000000   0.3450597200000000  0.0000000000000000  0.3084025300000000   0.6549402799999999  0.0000000000000000  0.3084025300000000   0.0000000000000000  0.0000000000000000  0.3645281000000000   0.5000000000000000  0.3450597200000000  0.0584025300000000   0.2664785600000000  0.8113499500000000  0.6742932500000001   0.2335214400000000  0.3113499500000000  0.1742932500000000   0.0000000000000000  0.5000000000000000  0.0366522200000000   0.3113499500000000  0.2664785600000000  0.4242932500000000   0.1886500500000000  0.7664785600000000  0.9242932500000000   0.0000000000000000  0.1549402800000000  0.5584025300000000   0.0000000000000000  0.0000000000000000  0.7866522200000000   0.2664785600000000  0.1886500500000000  0.6742932500000001   0.2335214400000000  0.6886500500000000  0.1742932500000000   0.0000000000000000  0.5000000000000000  0.6145281000000000   0.8113499500000000  0.2335214400000000  0.9242932500000000   0.6886500500000000  0.7335214400000001  0.4242932500000000   0.8450597200000000  0.5000000000000000  0.8084025300000000   0.1549402800000000  0.5000000000000000  0.8084025300000000   0.5000000000000000  0.5000000000000000  0.8645281000000000   0.0000000000000000  0.8450597200000000  0.5584025300000000   0.7664785600000000  0.3113499500000000  0.1742932500000000   0.7335214400000001  0.8113499500000000  0.6742932500000001   0.5000000000000000  0.0000000000000000  0.5366522200000000   0.8113499500000000  0.7664785600000000  0.9242932500000000   0.6886500500000000  0.2664785600000000  0.4242932500000000   0.5000000000000000  0.6549402799999999  0.0584025300000000   0.5000000000000000  0.5000000000000000  0.2866522200000000   0.7664785600000000  0.6886500500000000  0.1742932500000000   0.7335214400000001  0.1886500500000000  0.6742932500000001   0.0000000000000000  0.0000000000000000  0.1006170500000000   0.0000000000000000  0.5000000000000000  0.3506170500000000   0.5000000000000000  0.5000000000000000  0.6006170500000000   0.5000000000000000  0.0000000000000000  0.8506170500000000   0.5000000000000000  0.7691456900000000  0.2496977800000000   0.5000000000000000  0.2308543100000000  0.2496977800000000   0.2308543100000000  0.0000000000000000  0.4996977800000000   0.2691456900000000  0.5000000000000000  0.9996977800000000   0.0000000000000000  0.2691456900000000  0.7496977800000000   0.0000000000000000  0.7308543100000000  0.7496977800000000   0.7308543100000000  0.5000000000000000  0.9996977800000000   0.7691456900000000  0.0000000000000000  0.4996977800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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