# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/028b28a8-e0dc-4b46-aaaa-2578b2f7b609/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 NbSeI3 / C2/c (15) / materials id 541817](https://mdr.nims.go.jp/datasets/357e06a4-ed55-4194-b0a5-a28d3e54104d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 Nb I Se   1.0     6.9953962399999998    0.0000000000000000   -0.1229009700000000     0.0000000000000000   13.9441981399999992    0.0000000000000000    -2.2088907199999999    0.0000000000000000   13.4860563700000000 Nb I Se   8  24   8Direct   0.0681775500000000  0.0609438900000000  0.1563051600000000   0.9318224500000000  0.0609438900000000  0.3436948400000000   0.4318224500000000  0.4390561100000000  0.8436948399999999   0.5681775499999999  0.4390561100000000  0.6563051600000001   0.5681775499999999  0.5609438900000000  0.1563051600000000   0.4318224500000000  0.5609438900000000  0.3436948400000000   0.9318224500000000  0.9390561100000000  0.8436948399999999   0.0681775500000000  0.9390561100000000  0.6563051600000001   0.6601722300000000  0.4000305100000000  0.0339311500000000   0.3398277700000000  0.4000305100000000  0.4660688500000000   0.8398277700000000  0.0999694900000000  0.9660688500000000   0.1601722300000000  0.0999694900000000  0.5339311500000000   0.3795506700000000  0.1463561400000000  0.0911460500000000   0.6204493300000000  0.1463561400000000  0.4088539500000000   0.1204493300000000  0.3536438600000000  0.9088539500000000   0.8795506700000000  0.3536438600000000  0.5911460500000000   0.7553485799999999  0.4437320400000000  0.3091274500000000   0.2446514200000000  0.4437320400000000  0.1908725500000000   0.7446514200000001  0.0562679600000000  0.6908725499999999   0.2553485800000000  0.0562679600000000  0.8091274500000000   0.1601722300000000  0.9000305100000000  0.0339311500000000   0.8398277700000000  0.9000305100000000  0.4660688500000000   0.3398277700000000  0.5999694900000000  0.9660688500000000   0.6601722300000000  0.5999694900000000  0.5339311500000000   0.8795506700000000  0.6463561400000000  0.0911460500000000   0.1204493300000000  0.6463561400000000  0.4088539500000000   0.6204493300000000  0.8536438600000000  0.9088539500000000   0.3795506700000000  0.8536438600000000  0.5911460500000000   0.2553485800000000  0.9437320400000000  0.3091274500000000   0.7446514200000001  0.9437320400000000  0.1908725500000000   0.2446514200000000  0.5562679600000000  0.6908725499999999   0.7553485799999999  0.5562679600000000  0.8091274500000000   0.8391953400000001  0.1910075700000000  0.2044171300000000   0.1608046600000000  0.1910075700000000  0.2955828700000000   0.6608046599999999  0.3089924300000000  0.7955828700000001   0.3391953400000000  0.3089924300000000  0.7044171299999999   0.3391953400000000  0.6910075700000000  0.2044171300000000   0.6608046599999999  0.6910075700000000  0.2955828700000000   0.1608046600000000  0.8089924300000000  0.7955828700000001   0.8391953400000001  0.8089924300000000  0.7044171299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     1     1 0.000 0.000 0.000