# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d944ba20-310e-4cf9-94a5-46279e40078b/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 Nb2Te6I / P2_1/c (14) / materials id 28745](https://mdr.nims.go.jp/datasets/393d9570-d057-4073-b867-daf4685343c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  96</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 271.190400     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 Te I   1.0     9.1127523000000004    0.0000000000000000    0.0395149200000000     0.0000000000000000   13.2059794400000001    0.0000000000000000    -3.6711590200000002    0.0000000000000000    8.8669110500000006 Nb Te I   8  24   4Direct   0.1757744300000000  0.0068045300000000  0.1294161200000000   0.8242255700000000  0.5068045299999999  0.3705838800000000   0.8242255700000000  0.9931954700000000  0.8705838800000000   0.1757744300000000  0.4931954700000000  0.6294161200000000   0.5244294100000000  0.0256255300000000  0.3672899200000000   0.4755705900000000  0.5256255300000000  0.1327100800000000   0.4755705900000000  0.9743744700000000  0.6327100800000001   0.5244294100000000  0.4743744700000000  0.8672899199999999   0.2416385600000000  0.1022404000000000  0.4119958100000000   0.7583614400000001  0.6022404000000000  0.0880041900000000   0.7583614400000001  0.8977596000000000  0.5880041899999999   0.2416385600000000  0.3977596000000000  0.9119958100000000   0.3772975900000000  0.1963447700000000  0.2235550400000000   0.6227024100000000  0.6963447700000001  0.2764449600000000   0.6227024100000000  0.8036552299999999  0.7764449600000000   0.3772975900000000  0.3036552300000000  0.7235550399999999   0.9560319700000000  0.1697865000000000  0.0348532100000000   0.0439680300000000  0.6697865000000001  0.4651467900000000   0.0439680300000000  0.8302134999999999  0.9651467900000000   0.9560319700000000  0.3302135000000000  0.5348532100000001   0.0870812500000000  0.0903342800000000  0.8377222200000000   0.9129187500000000  0.5903342800000000  0.6622777799999999   0.9129187500000000  0.9096657200000000  0.1622777800000000   0.0870812500000000  0.4096657200000000  0.3377222200000000   0.4549638000000000  0.9294098700000000  0.0879880200000000   0.5450362000000000  0.4294098700000000  0.4120119800000000   0.5450362000000000  0.0705901300000000  0.9120119799999999   0.4549638000000000  0.5705901300000000  0.5879880200000001   0.3473405700000000  0.8537253100000000  0.3593517700000000   0.6526594299999999  0.3537253100000000  0.1406482300000000   0.6526594299999999  0.1462746900000000  0.6406482300000000   0.3473405700000000  0.6462746900000000  0.8593517700000000   0.8142183500000000  0.0856014500000000  0.3425859800000000   0.1857816500000000  0.5856014500000000  0.1574140200000000   0.1857816500000000  0.9143985500000000  0.6574140200000000   0.8142183500000000  0.4143985500000000  0.8425859800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 271.190400     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     1     2 0.000 0.000 0.000