# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa20826f-e7df-41c2-a124-958edf17550c/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 In3Te3I / Pnma (62) / materials id 616327](https://mdr.nims.go.jp/datasets/6bf99432-554a-45d8-8aef-2e5fa1e3024e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  36</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  12</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 = 310.974300     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell In Te I   1.0    11.5666635000000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3146736199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7048181599999985 In Te I  12  12   4Direct   0.8187380600000000  0.2500000000000000  0.4859107300000000   0.3484260600000000  0.2500000000000000  0.3665813500000000   0.9435483200000000  0.2500000000000000  0.6063942300000000   0.0564516800000000  0.7500000000000000  0.3936057700000000   0.1812619400000000  0.7500000000000000  0.5140892699999999   0.5564516800000000  0.7500000000000000  0.1063942300000000   0.6515739400000000  0.7500000000000000  0.6334186500000001   0.4435483200000000  0.2500000000000000  0.8936057700000000   0.6812619400000000  0.7500000000000000  0.9859107300000000   0.3187380600000000  0.2500000000000000  0.0140892700000000   0.8484260600000000  0.2500000000000000  0.1334186500000000   0.1515739400000000  0.7500000000000000  0.8665813500000000   0.2423576900000000  0.7500000000000000  0.2982145400000000   0.1557091100000000  0.7500000000000000  0.0089895100000000   0.8442908900000000  0.2500000000000000  0.9910104900000000   0.3442908900000000  0.2500000000000000  0.5089895099999999   0.6557091100000000  0.7500000000000000  0.4910104900000000   0.9115048700000000  0.2500000000000000  0.3532053800000000   0.4115048700000000  0.2500000000000000  0.1467946200000000   0.2576423100000000  0.2500000000000000  0.7982145400000000   0.5884951300000000  0.7500000000000000  0.8532053800000000   0.0884951300000000  0.7500000000000000  0.6467946200000000   0.7423576900000000  0.7500000000000000  0.2017854600000000   0.7576423100000000  0.2500000000000000  0.7017854600000000   0.0752449200000000  0.2500000000000000  0.1738647000000000   0.9247550800000000  0.7500000000000000  0.8261353000000000   0.5752449200000000  0.2500000000000000  0.3261353000000000   0.4247550800000000  0.7500000000000000  0.6738647000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     5     1 0.000 0.000 0.000