# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba170469-97f2-4295-adbc-f8a8791cd269/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 Dy2SiO5 / C2/c (15) / materials id 768317](https://mdr.nims.go.jp/datasets/211c26ed-be6b-4863-8721-90b3b3063903)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </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>  80</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 = 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 Dy Si O   1.0    14.4235880099999996    0.0000000000000000    0.0460033200000000     0.0000000000000000    6.6801765499999997    0.0000000000000000    -5.5443658500000002    0.0000000000000000    8.7224920899999994 Dy Si O  16   8  40Direct   0.6400118900000000  0.8710506000000000  0.3332662300000000   0.4640109700000000  0.2442058600000000  0.0370381600000000   0.5359890300000000  0.2442058600000000  0.4629618400000000   0.6400118900000000  0.1289494000000000  0.8332662300000000   0.3599881100000000  0.8710506000000000  0.1667337700000000   0.4640109700000000  0.7557941400000000  0.5370381600000000   0.5359890300000000  0.7557941400000000  0.9629618400000000   0.3599881100000000  0.1289494000000000  0.6667337700000000   0.1400118900000000  0.3710506000000000  0.3332662300000000   0.9640109700000000  0.7442058600000000  0.0370381600000000   0.0359890300000000  0.7442058600000000  0.4629618400000000   0.1400118900000000  0.6289494000000000  0.8332662300000000   0.8599881100000000  0.3710506000000000  0.1667337700000000   0.9640109700000000  0.2557941400000000  0.5370381600000000   0.0359890300000000  0.2557941400000000  0.9629618400000000   0.8599881100000000  0.6289494000000000  0.6667337700000000   0.3181882600000000  0.4086369300000000  0.1905347800000000   0.8181882600000000  0.0913630700000000  0.6905347800000000   0.1818117400000000  0.9086369300000000  0.3094652200000000   0.6818117400000000  0.5913630700000000  0.8094652200000000   0.8181882600000000  0.9086369300000000  0.1905347800000000   0.3181882600000000  0.5913630700000000  0.6905347800000000   0.6818117400000000  0.4086369300000000  0.3094652200000000   0.1818117400000000  0.0913630700000000  0.8094652200000000   0.2993294000000000  0.5651980900000000  0.0565810500000000   0.4116128000000000  0.5041375800000000  0.3564238500000000   0.2024844700000000  0.3534902000000000  0.1732401900000000   0.2993294000000000  0.4348019100000000  0.5565810500000000   0.9116128000000000  0.9958624200000000  0.8564238500000000   0.6175366200000000  0.2085731200000000  0.3175939900000000   0.7024844700000000  0.1465098000000000  0.6732401900000000   0.4814341400000000  0.9034461000000000  0.1010593400000000   0.5185658600000000  0.9034461000000000  0.3989406600000000   0.6175366200000000  0.7914268799999999  0.8175939900000000   0.3824633800000000  0.2085731200000000  0.1824060100000000   0.4814341400000000  0.0965539000000000  0.6010593399999999   0.5185658600000000  0.0965539000000000  0.8989406600000001   0.2975155300000000  0.8534902000000000  0.3267598100000000   0.3824633800000000  0.7914268799999999  0.6824060100000000   0.0883872000000000  0.0041375800000000  0.1435761500000000   0.7006706000000000  0.5651980900000000  0.4434189500000000   0.7975155300000000  0.6465098000000000  0.8267598100000000   0.5883872000000000  0.4958624200000000  0.6435761500000000   0.7006706000000000  0.4348019100000000  0.9434189500000000   0.7993294000000000  0.0651980900000000  0.0565810500000000   0.9116128000000000  0.0041375800000000  0.3564238500000000   0.7024844700000000  0.8534902000000000  0.1732401900000000   0.7993294000000000  0.9348019100000000  0.5565810500000000   0.4116128000000000  0.4958624200000000  0.8564238500000000   0.1175366200000000  0.7085731200000001  0.3175939900000000   0.2024844700000000  0.6465098000000000  0.6732401900000000   0.9814341400000000  0.4034461000000000  0.1010593400000000   0.0185658600000000  0.4034461000000000  0.3989406600000000   0.1175366200000000  0.2914268800000000  0.8175939900000000   0.8824633800000000  0.7085731200000001  0.1824060100000000   0.9814341400000000  0.5965539000000000  0.6010593399999999   0.0185658600000000  0.5965539000000000  0.8989406600000001   0.7975155300000000  0.3534902000000000  0.3267598100000000   0.8824633800000000  0.2914268800000000  0.6824060100000000   0.5883872000000000  0.5041375800000000  0.1435761500000000   0.2006706000000000  0.0651980900000000  0.4434189500000000   0.2975155300000000  0.1465098000000000  0.8267598100000000   0.0883872000000000  0.9958624200000000  0.6435761500000000   0.2006706000000000  0.9348019100000000  0.9434189500000000vasp-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     3     2 0.000 0.000 0.000