# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0294c75a-3f04-4e68-af35-eaaad5f96389/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 Ca4Al6TeO12 / I-43m (217) / materials id 15312](https://mdr.nims.go.jp/datasets/6518b712-e8c8-49e2-9099-7b9ad69e22b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   2</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 Al Ca Te   1.0     9.1519264299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1519264299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1519264299999996 O Al Ca Te  24  12   8   2Direct   0.9335097900000000  0.6497956600000000  0.3502043400000000   0.5664902100000000  0.1497956600000000  0.1497956600000000   0.3502043400000000  0.0664902100000000  0.3502043400000000   0.3502043400000000  0.3502043400000000  0.0664902100000000   0.8502043400000000  0.4335097900000000  0.1497956600000000   0.1497956600000000  0.5664902100000000  0.1497956600000000   0.1497956600000000  0.1497956600000000  0.5664902100000000   0.8502043400000000  0.1497956600000000  0.4335097900000000   0.9335097900000000  0.3502043400000000  0.6497956600000000   0.1497956600000000  0.8502043400000000  0.4335097900000000   0.0664902100000000  0.3502043400000000  0.3502043400000000   0.1497956600000000  0.4335097900000000  0.8502043400000000   0.4335097900000000  0.1497956600000000  0.8502043400000000   0.0664902100000000  0.6497956600000000  0.6497956600000000   0.8502043400000000  0.5664902100000000  0.8502043400000000   0.8502043400000000  0.8502043400000000  0.5664902100000000   0.3502043400000000  0.9335097900000000  0.6497956600000000   0.6497956600000000  0.0664902100000000  0.6497956600000000   0.6497956600000000  0.6497956600000000  0.0664902100000000   0.3502043400000000  0.6497956600000000  0.9335097900000000   0.4335097900000000  0.8502043400000000  0.1497956600000000   0.6497956600000000  0.3502043400000000  0.9335097900000000   0.5664902100000000  0.8502043400000000  0.8502043400000000   0.6497956600000000  0.9335097900000000  0.3502043400000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.3051449800000000  0.3051449800000000  0.3051449800000000   0.8051449800000000  0.1948550200000000  0.1948550200000000   0.6948550200000000  0.6948550200000000  0.3051449800000000   0.1948550200000000  0.8051449800000000  0.1948550200000000   0.8051449800000000  0.8051449800000000  0.8051449800000000   0.3051449800000000  0.6948550200000000  0.6948550200000000   0.1948550200000000  0.1948550200000000  0.8051449800000000   0.6948550200000000  0.3051449800000000  0.6948550200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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