# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2b3498a-cedb-4465-ada2-f2ba2f02777e/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 Al3Te3I / Pnma (62) / materials id 28693](https://mdr.nims.go.jp/datasets/b080209b-3a31-441c-9429-7500350f90ba)

## 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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 = 312.390000     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 = 312.390000     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 Al Te I   1.0    11.2511832900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1041356599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7560422100000004 Al Te I  12  12   4Direct   0.8298631200000000  0.7500000000000000  0.6321539199999999   0.1701368800000000  0.2500000000000000  0.3678460800000000   0.3298631200000000  0.7500000000000000  0.8678460800000000   0.6701368800000000  0.2500000000000000  0.1321539200000000   0.6627924500000000  0.2500000000000000  0.4915325600000000   0.3372075500000000  0.7500000000000000  0.5084674400000000   0.1627924500000000  0.2500000000000000  0.0084674400000000   0.8372075500000000  0.7500000000000000  0.9915325600000000   0.5433875900000000  0.2500000000000000  0.6014709100000000   0.4566124100000000  0.7500000000000000  0.3985290900000000   0.0433875900000000  0.2500000000000000  0.8985290900000000   0.9566124100000000  0.7500000000000000  0.1014709100000000   0.7214301100000000  0.2500000000000000  0.6917754600000000   0.2785698900000000  0.7500000000000000  0.3082245400000000   0.2214301100000000  0.2500000000000000  0.8082245400000000   0.7785698900000000  0.7500000000000000  0.1917754600000000   0.4043195900000000  0.7500000000000000  0.6377043099999999   0.5956804099999999  0.2500000000000000  0.3622956900000000   0.9043195900000001  0.7500000000000000  0.8622956900000001   0.0956804100000000  0.2500000000000000  0.1377043100000000   0.8179801100000000  0.7500000000000000  0.4986065400000000   0.1820198900000000  0.2500000000000000  0.5013934600000001   0.3179801100000000  0.7500000000000000  0.0013934600000000   0.6820198900000001  0.2500000000000000  0.9986065400000000   0.0450845000000000  0.7500000000000000  0.6678270900000001   0.9549155000000000  0.2500000000000000  0.3321729100000000   0.5450845000000000  0.7500000000000000  0.8321729099999999   0.4549155000000000  0.2500000000000000  0.1678270900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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