# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2856b3c8-5593-4116-bb23-6c23686594bd/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 Mg2TiO4 / P4_122 (91) / materials id 757031](https://mdr.nims.go.jp/datasets/f23d0e73-16b6-44df-a5a4-f9b45cee341c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Mg Ti O   1.0     5.9868805700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9868805700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3980808899999992 Mg Ti O   8   4  16Direct   0.5000000000000000  0.7494939000000000  0.0000000000000000   0.5000000000000000  0.2505061000000000  0.5000000000000000   0.7494939000000000  0.5000000000000000  0.7500000000000000   0.7517700899999999  0.7517700899999999  0.3750000000000000   0.7517700899999999  0.2482299100000000  0.1250000000000000   0.2482299100000000  0.7517700899999999  0.6250000000000000   0.2482299100000000  0.2482299100000000  0.8750000000000000   0.2505061000000000  0.5000000000000000  0.2500000000000000   0.7377397800000001  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7377397800000001  0.0000000000000000   0.0000000000000000  0.2622602200000000  0.5000000000000000   0.2622602200000000  0.0000000000000000  0.2500000000000000   0.5273826500000001  0.7628997300000000  0.7518557100000001   0.5273826500000001  0.2371002700000000  0.7481442899999999   0.7615572600000000  0.9833782200000000  0.9833088600000000   0.7615572600000000  0.0166217800000000  0.5166911400000000   0.7628997300000000  0.5273826500000001  0.9981442900000000   0.7628997300000000  0.4726173500000000  0.5018557100000001   0.9833782200000000  0.7615572600000000  0.7666911400000000   0.9833782200000000  0.2384427400000000  0.7333088600000000   0.0166217800000000  0.7615572600000000  0.2333088600000000   0.0166217800000000  0.2384427400000000  0.2666911400000000   0.2371002700000000  0.4726173500000000  0.4981442900000000   0.2371002700000000  0.5273826500000001  0.0018557100000000   0.2384427400000000  0.9833782200000000  0.0166911400000000   0.2384427400000000  0.0166217800000000  0.4833088600000000   0.4726173500000000  0.7628997300000000  0.2481442900000000   0.4726173500000000  0.2371002700000000  0.2518557100000000vasp-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     3     2 0.000 0.000 0.000