# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db44289a-32fd-4a85-836b-aab3d45e030d/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 La2Te4O11 / C2/c (15) / materials id 31249](https://mdr.nims.go.jp/datasets/8514e15e-9bab-4c69-8632-066ad5497958)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 O Te La   1.0    12.6836259899999995    0.0000000000000000   -0.1226557700000000     0.0000000000000000    5.2654445799999996    0.0000000000000000    -4.2881045599999998    0.0000000000000000   15.7971002699999996 O Te La  44  16   8Direct   0.0000000000000000  0.1358205000000000  0.2500000000000000   0.0000000000000000  0.8641795000000000  0.7500000000000000   0.3500300200000000  0.4444322000000000  0.3263571600000000   0.1499699800000000  0.9444322000000001  0.1736428400000000   0.6499699800000001  0.5555677999999999  0.6736428400000001   0.8500300199999999  0.0555678000000000  0.8263571600000000   0.9746323099999999  0.4087994200000000  0.3961835800000000   0.0253676900000000  0.4087994200000000  0.1038164200000000   0.0253676900000000  0.5912005800000000  0.6038164200000000   0.9746323099999999  0.5912005800000000  0.8961835800000000   0.0726927400000000  0.8789992700000000  0.4517694900000000   0.9273072600000000  0.8789992700000000  0.0482305100000000   0.7510072600000000  0.5728386200000000  0.8682182899999999   0.7489927400000000  0.0728386200000000  0.6317817100000001   0.2489927400000000  0.4271613800000000  0.1317817100000000   0.2510072600000000  0.9271613800000000  0.3682182900000000   0.2067698100000000  0.5403143800000000  0.9413154200000000   0.7932301900000001  0.5403143800000000  0.5586845800000000   0.7932301900000001  0.4596856200000000  0.0586845800000000   0.2067698100000000  0.4596856200000000  0.4413154200000000   0.0726927400000000  0.1210007300000000  0.9517694900000000   0.9273072600000000  0.1210007300000000  0.5482305100000000   0.5000000000000000  0.6358205000000000  0.2500000000000000   0.5000000000000000  0.3641795000000000  0.7500000000000000   0.8500300199999999  0.9444322000000001  0.3263571600000000   0.6499699800000001  0.4444322000000000  0.1736428400000000   0.1499699800000000  0.0555678000000000  0.6736428400000001   0.3500300200000000  0.5555677999999999  0.8263571600000000   0.4746323100000000  0.9087994200000000  0.3961835800000000   0.5253676900000002  0.9087994200000000  0.1038164200000000   0.5253676900000002  0.0912005800000000  0.6038164200000000   0.4746323100000000  0.0912005800000000  0.8961835800000000   0.5726927399999999  0.3789992700000000  0.4517694900000000   0.4273072600000000  0.3789992700000000  0.0482305100000000   0.2510072600000000  0.0728386200000000  0.8682182899999999   0.2489927400000000  0.5728386200000000  0.6317817100000001   0.7489927400000000  0.9271613800000000  0.1317817100000000   0.7510072600000000  0.4271613800000000  0.3682182900000000   0.7067698099999999  0.0403143800000000  0.9413154200000000   0.2932301900000000  0.0403143800000000  0.5586845800000000   0.2932301900000000  0.9596856200000000  0.0586845800000000   0.7067698099999999  0.9596856200000000  0.4413154200000000   0.5726927399999999  0.6210007300000000  0.9517694900000000   0.4273072600000000  0.6210007300000000  0.5482305100000000   0.1221486700000000  0.2717318300000000  0.2045601800000000   0.3778513300000000  0.7717318300000000  0.2954398200000000   0.8778513300000000  0.7282681700000000  0.7954398200000000   0.6221486700000001  0.2282681700000000  0.7045601800000000   0.1279830600000000  0.7166631100000000  0.3691819900000000   0.8720169400000000  0.7166631100000000  0.1308180100000000   0.8720169400000000  0.2833368900000000  0.6308180100000000   0.1279830600000000  0.2833368900000000  0.8691819900000000   0.6221486700000001  0.7717318300000000  0.2045601800000000   0.8778513300000000  0.2717318300000000  0.2954398200000000   0.3778513300000000  0.2282681700000000  0.7954398200000000   0.1221486700000000  0.7282681700000000  0.7045601800000000   0.6279830600000000  0.2166631100000000  0.3691819900000000   0.3720169400000000  0.2166631100000000  0.1308180100000000   0.3720169400000000  0.7833368900000000  0.6308180100000000   0.6279830600000000  0.7833368900000000  0.8691819900000000   0.1186027100000000  0.7443584500000000  0.0381769300000000   0.3813972900000000  0.2443584500000000  0.4618230700000000   0.8813972900000000  0.2556415500000000  0.9618230700000000   0.6186027100000000  0.7556415500000000  0.5381769300000000   0.6186027100000000  0.2443584500000000  0.0381769300000000   0.8813972900000000  0.7443584500000000  0.4618230700000000   0.3813972900000000  0.7556415500000000  0.9618230700000000   0.1186027100000000  0.2556415500000000  0.5381769300000000vasp-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     4     1 0.000 0.000 0.000