# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e2b258e-ba17-4ef7-968f-6cc43dcb0c76/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 CaMg(SiO3)2 / C2/c (15) / materials id 6766](https://mdr.nims.go.jp/datasets/24bd3be3-864d-4c83-bfd9-ed8e03c7b623)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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>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 Si Ca   1.0     9.7787509799999999    0.0000000000000000    0.0380292200000000     0.0000000000000000    8.8930925199999997    0.0000000000000000    -1.4679496000000001    0.0000000000000000    5.0572362300000000 O Mg Si Ca  24   4   8   4Direct   0.6485117300000001  0.9816412000000000  0.5027440000000001   0.3514882700000000  0.9816412000000000  0.9972560000000000   0.3514882700000000  0.0183588000000000  0.4972560000000000   0.6485117300000001  0.0183588000000000  0.0027440000000000   0.6374977100000000  0.7478922500000000  0.1761466600000000   0.3625022900000000  0.7478922500000000  0.3238533400000000   0.3625022900000000  0.2521077500000000  0.8238533400000000   0.6374977100000000  0.2521077500000000  0.6761466600000000   0.8851133500000000  0.0890381400000000  0.8570464100000000   0.1148866500000000  0.0890381400000000  0.6429535900000001   0.1148866500000000  0.9109618600000000  0.1429535900000000   0.8851133500000000  0.9109618600000000  0.3570464100000000   0.1485117300000000  0.4816412000000000  0.5027440000000001   0.8514882699999999  0.4816412000000000  0.9972560000000000   0.8514882699999999  0.5183588000000000  0.4972560000000000   0.1485117300000000  0.5183588000000000  0.0027440000000000   0.1374977100000000  0.2478922500000000  0.1761466600000000   0.8625022900000000  0.2478922500000000  0.3238533400000000   0.8625022900000000  0.7521077500000000  0.8238533400000000   0.1374977100000000  0.7521077500000000  0.6761466600000000   0.3851133500000000  0.5890381400000000  0.8570464100000000   0.6148866500000000  0.5890381400000000  0.6429535900000001   0.6148866500000000  0.4109618600000000  0.1429535900000000   0.3851133500000000  0.4109618600000000  0.3570464100000000   0.5000000000000000  0.4090703800000000  0.7500000000000000   0.5000000000000000  0.5909296200000000  0.2500000000000000   0.0000000000000000  0.9090703800000000  0.7500000000000000   0.0000000000000000  0.0909296200000000  0.2500000000000000   0.2864393000000000  0.9056636000000000  0.2316498700000000   0.7135606999999999  0.0943364000000000  0.7683501300000000   0.7135606999999999  0.9056636000000000  0.2683501300000000   0.2864393000000000  0.0943364000000000  0.7316498700000000   0.7864393000000001  0.4056636000000000  0.2316498700000000   0.2135607000000000  0.5943364000000000  0.7683501300000000   0.2135607000000000  0.4056636000000000  0.2683501300000000   0.7864393000000001  0.5943364000000000  0.7316498700000000   0.5000000000000000  0.8010262000000000  0.7500000000000000   0.5000000000000000  0.1989738000000000  0.2500000000000000   0.0000000000000000  0.3010262000000000  0.7500000000000000   0.0000000000000000  0.6989738000000000  0.2500000000000000vasp-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     2     2     4 0.000 0.000 0.000