# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/836deef4-4425-423a-9e9e-130f72597902/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 MgTe2O5 / Pbcn (60) / materials id 5746](https://mdr.nims.go.jp/datasets/81826d2c-ae8a-465a-9e56-ec0aadfa3e32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</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 = 525.107700     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 Mg Te   1.0     7.2840549100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6555508099999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9337653799999996 O Mg Te  20   4   8Direct   0.0000000000000000  0.5551906600000001  0.2500000000000000   0.5000000000000000  0.9448093399999999  0.7500000000000000   0.0000000000000000  0.4448093400000000  0.7500000000000000   0.5000000000000000  0.0551906600000000  0.2500000000000000   0.8516029400000000  0.9365963100000000  0.5493550300000001   0.6483970600000000  0.5634036900000000  0.0493550300000000   0.3516029400000000  0.5634036900000000  0.4506449700000000   0.1483970600000000  0.9365963100000000  0.9506449700000000   0.1483970600000000  0.0634036900000000  0.4506449700000000   0.3516029400000000  0.4365963100000000  0.9506449700000000   0.6483970600000000  0.4365963100000000  0.5493550300000001   0.8516029400000000  0.0634036900000000  0.0493550300000000   0.6919930100000000  0.2925950400000000  0.1922481700000000   0.8080069900000000  0.2074049600000000  0.6922481700000001   0.1919930100000000  0.2074049600000000  0.8077518299999999   0.3080069900000000  0.2925950400000000  0.3077518300000000   0.3080069900000000  0.7074049600000001  0.8077518299999999   0.1919930100000000  0.7925950400000000  0.3077518300000000   0.8080069900000000  0.7925950400000000  0.1922481700000000   0.6919930100000000  0.7074049600000001  0.6922481700000001   0.5000000000000000  0.4413248000000000  0.2500000000000000   0.0000000000000000  0.0586752000000000  0.7500000000000000   0.5000000000000000  0.5586751999999999  0.7500000000000000   0.0000000000000000  0.9413248000000000  0.2500000000000000   0.3660749200000000  0.1531460900000000  0.4939434800000000   0.1339250800000000  0.3468539100000000  0.9939434800000000   0.8660749200000000  0.3468539100000000  0.5060565200000000   0.6339250800000000  0.1531460900000000  0.0060565200000000   0.3660749200000000  0.8468539100000000  0.9939434800000000   0.1339250800000000  0.6531460900000000  0.4939434800000000   0.8660749200000000  0.6531460900000000  0.0060565200000000   0.6339250800000000  0.8468539100000000  0.5060565200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     2     3 0.000 0.000 0.000