# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4939263-7ed2-4dde-b6ae-f14aad37b723/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 Li3ScN2 / Ia-3 (206) / materials id 542435](https://mdr.nims.go.jp/datasets/8f572f02-de29-472a-ab10-9cc4c46955c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</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 Sc Li N   1.0     9.9452206899999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9452206899999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9452206899999993 Sc Li N  16  48  32Direct   0.8716910300000000  0.3716910300000000  0.1283089700000000   0.6283089700000000  0.6283089700000000  0.6283089700000000   0.6283089700000000  0.3716910300000000  0.8716910300000000   0.8716910300000000  0.6283089700000000  0.3716910300000000   0.1283089700000000  0.6283089700000000  0.8716910300000000   0.3716910300000000  0.3716910300000000  0.3716910300000000   0.8716910300000000  0.1283089700000000  0.6283089700000000   0.1283089700000000  0.3716910300000000  0.6283089700000000   0.3716910300000000  0.8716910300000000  0.6283089700000000   0.1283089700000000  0.1283089700000000  0.1283089700000000   0.1283089700000000  0.8716910300000000  0.3716910300000000   0.3716910300000000  0.1283089700000000  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0.0128767300000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.9871232700000000   0.9871232700000000  0.0000000000000000  0.7500000000000000vasp-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     2     2     2 0.000 0.000 0.000