# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ba23995-84ea-4a83-93fa-addac5ec66de/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 In6TeO12 / R-3 (148) / materials id 22189](https://mdr.nims.go.jp/datasets/d2682f08-e852-4e10-a169-7f331a74b5b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 In Te   1.0     9.4844191999999996    0.0000000200000000    0.0000000000000000    -4.7422096199999997    8.2137479599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0405837400000006 O In Te  36  18   3Direct   0.0230087700000000  0.8017575100000001  0.3968565800000000   0.1982424900000000  0.2212512600000000  0.3968565800000000   0.7787487399999999  0.9769912300000000  0.3968565800000000   0.9769912300000000  0.1982424900000000  0.6031434200000000   0.8017575100000001  0.7787487399999999  0.6031434200000000   0.2212512600000000  0.0230087700000000  0.6031434200000000   0.5105934400000001  0.1466712800000000  0.4489878900000000   0.3639221600000000  0.5105934400000001  0.5510121100000001   0.1466712800000000  0.6360778400000000  0.5510121100000001   0.4894065600000000  0.8533287200000000  0.5510121100000001   0.6360778400000000  0.4894065600000000  0.4489878900000000   0.8533287200000000  0.3639221600000000  0.4489878900000000   0.6896754400000000  0.1350908500000000  0.7301899199999999   0.8649091500000000  0.5545845899999999  0.7301899199999999   0.4454154100000000  0.3103245600000000  0.7301899199999999   0.6436579000000000  0.5315758200000000  0.9364767500000000   0.4684241800000000  0.1120820800000000  0.9364767500000000   0.8879179200000000  0.3563421000000000  0.9364767500000000   0.1772601000000000  0.4800046100000000  0.7823212200000000   0.0305888300000000  0.8439267699999999  0.8843454500000000   0.8133379400000000  0.9694111700000000  0.8843454500000000   0.1560732300000000  0.1866620600000000  0.8843454500000000   0.3027445000000000  0.8227399000000000  0.7823212200000000   0.5199953899999998  0.6972555000000000  0.7823212200000000   0.3563421000000000  0.4684241800000000  0.0635232500000000   0.5315758200000000  0.8879179200000000  0.0635232500000000   0.1120820800000000  0.6436579000000000  0.0635232500000000   0.3103245600000000  0.8649091500000000  0.2698100800000000   0.1350908500000000  0.4454154100000000  0.2698100800000000   0.5545845899999999  0.6896754400000000  0.2698100800000000   0.8439267699999999  0.8133379400000000  0.1156545500000000   0.6972555000000000  0.1772601000000000  0.2176787800000000   0.4800046100000000  0.3027445000000000  0.2176787800000000   0.8227399000000000  0.5199953899999998  0.2176787800000000   0.9694111700000000  0.1560732300000000  0.1156545500000000   0.1866620600000000  0.0305888300000000  0.1156545500000000   0.7853576100000000  0.7482721000000000  0.3554036300000000   0.2517279000000000  0.0370855100000000  0.3554036300000000   0.9629144900000000  0.2146423900000000  0.3554036300000000   0.2146423900000000  0.2517279000000000  0.6445963699999999   0.7482721000000000  0.9629144900000000  0.6445963699999999   0.0370855100000000  0.7853576100000000  0.6445963699999999   0.4520242800000000  0.0816054300000000  0.6887369600000000   0.9183945700000000  0.3704188500000000  0.6887369600000000   0.6295811499999999  0.5479757200000002  0.6887369600000000   0.8813090600000000  0.5850612399999999  0.9779297000000000   0.4149387600000000  0.2962478200000000  0.9779297000000000   0.7037521799999999  0.1186909400000000  0.9779297000000000   0.1186909400000000  0.4149387600000000  0.0220703000000000   0.5850612399999999  0.7037521799999999  0.0220703000000000   0.2962478200000000  0.8813090600000000  0.0220703000000000   0.5479757200000002  0.9183945700000000  0.3112630400000000   0.0816054300000000  0.6295811499999999  0.3112630400000000   0.3704188500000000  0.4520242800000000  0.3112630400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     2     2 0.000 0.000 0.000