# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f57e61d9-a3e2-4ed1-b7fa-1e3164154131/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 / P2_1/c (14) / materials id 752405](https://mdr.nims.go.jp/datasets/4d754e92-8d7e-4807-8755-2e1e76388259)

## 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     9.0150860599999998    0.0000000000000000   -0.0107477700000000     0.0000000000000000    6.8294360400000000    0.0000000000000000    -1.8305601400000000    0.0000000000000000    6.4053344399999999 Dy Si O   8   4  20Direct   0.8758632800000000  0.6397175399999999  0.5606316300000000   0.8758632800000000  0.8602824600000000  0.0606316300000000   0.5286598300000001  0.8747477400000000  0.2323148700000000   0.4713401700000000  0.3747477400000000  0.2676851300000000   0.5286598300000001  0.6252522600000000  0.7323148700000000   0.4713401700000000  0.1252522600000000  0.7676851300000000   0.1241367200000000  0.1397175400000000  0.9393683700000000   0.1241367200000000  0.3602824600000000  0.4393683700000000   0.7989592400000000  0.0895128000000000  0.5277822900000000   0.7989592400000000  0.4104872000000000  0.0277822900000000   0.2010407600000000  0.5895128000000001  0.9722177100000000   0.2010407600000000  0.9104871999999999  0.4722177100000000   0.8757633600000000  0.9497126700000000  0.7285668199999999   0.8954584900000000  0.2853718000000000  0.5207969099999998   0.8757633600000000  0.5502873300000000  0.2285668200000000   0.7918862900000000  0.9266656500000000  0.3396045600000000   0.8954584900000000  0.2146282000000000  0.0207969100000000   0.6126346600000000  0.1353203700000000  0.4903205100000000   0.6146546500000001  0.6180002099999999  0.4407453000000000   0.7918862900000000  0.5733343500000000  0.8396045599999999   0.6126346600000000  0.3646796300000000  0.9903205100000000   0.6146546500000001  0.8819997900000001  0.9407453000000000   0.3853453500000000  0.1180002100000000  0.0592547000000000   0.3873653400000000  0.6353203700000001  0.0096794900000000   0.2081137100000000  0.4266656500000000  0.1603954400000000   0.3853453500000000  0.3819997900000000  0.5592547000000000   0.3873653400000000  0.8646796300000000  0.5096794900000000   0.1045415100000000  0.7853718000000001  0.9792030900000001   0.2081137100000000  0.0733343500000000  0.6603954400000001   0.1242366400000000  0.4497126700000000  0.7714331800000001   0.1045415100000000  0.7146281999999999  0.4792030900000000   0.1242366400000000  0.0502873300000000  0.2714331800000000vasp-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     3 0.000 0.000 0.000