# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc251919-a2a4-4627-a5f8-44bbe73fc881/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 KDy(SeO4)2 / Pna2_1 (33) / materials id 555816](https://mdr.nims.go.jp/datasets/45dd0e0e-7bbf-4cc3-a6d5-b0dffe266f91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 = 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 K Dy Se O   1.0    27.3760712999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6298458900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9783536999999995 K Dy Se O   8   8  16  64Direct   0.3332058600000000  0.2809946100000000  0.7838758700000000   0.9179725600000000  0.7456188800000000  0.4484070800000000   0.1667941400000000  0.7809946100000000  0.2838758700000000   0.4179725600000000  0.7543811200000000  0.4484070800000000   0.0820274400000000  0.2543811200000000  0.9484070800000000   0.8332058600000000  0.2190053900000000  0.7838758700000000   0.6667941399999999  0.7190053900000000  0.2838758700000000   0.5820274400000001  0.2456188800000000  0.9484070800000000   0.0531714200000000  0.2775943200000000  0.4168643100000000   0.9468285800000000  0.7224056800000001  0.9168643100000000   0.4468285800000000  0.7775943199999999  0.9168643100000000   0.3011214000000000  0.3279061400000000  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0.6817763299999999  0.7525498600000000   0.6729096500000000  0.9779737500000000  0.9757670400000000   0.4278957100000000  0.9902584500000000  0.1260426500000000   0.8295130900000001  0.9486540999999999  0.5290796600000001   0.3922625500000000  0.3022200500000000  0.3252933200000000   0.2302360600000000  0.3368102900000000  0.1895886700000000   0.9224105000000000  0.0438271500000000  0.0507408000000000   0.8270903500000000  0.4779737500000000  0.4757670400000000   0.3270903500000000  0.0220262500000000  0.4757670400000000   0.0827482200000000  0.5078598900000000  0.2139274100000000   0.2376739300000000  0.2366226300000000  0.4920615100000000   0.1666680100000000  0.1214123400000000  0.6867593700000000   0.5775895000000000  0.5438271500000000  0.5507408000000000   0.7550341500000000  0.7843455400000000  0.3845226800000000   0.7449658500000000  0.2843455400000000  0.8845226800000000   0.9236456200000001  0.0159194000000000  0.7422480200000000   0.7697639400000000  0.6631897099999999  0.6895886700000000   0.4224105000000000  0.4561728500000000  0.0507408000000000   0.3166650800000000  0.0855237400000000  0.1248377700000000   0.7623260700000000  0.7633773699999999  0.9920615100000000   0.7302360600000000  0.1631897100000000  0.1895886700000000   0.9278957100000000  0.5097415500000000  0.1260426500000000   0.5096430800000000  0.8373482500000000  0.3638875100000000   0.6833349200000001  0.9144762600000000  0.6248377700000001   0.0763543800000000  0.9840806000000000  0.2422480200000000   0.4888208300000000  0.3182236700000000  0.2525498600000000   0.0096430800000000  0.6626517500000000  0.3638875100000000   0.6077374500000000  0.6977799499999999  0.8252933200000000   0.5827482200000000  0.9921401100000000  0.2139274100000000   0.4236456200000000  0.4840806000000000  0.7422480200000000   0.2697639400000000  0.8368102900000001  0.6895886700000000   0.4172517800000000  0.0078598900000000  0.7139274099999999   0.6423116400000000  0.1982850200000000  0.4166121400000000   0.0165328000000000  0.7578889600000001  0.0535172600000000   0.6704869099999999  0.4486541000000000  0.0290796600000000   0.2449658500000000  0.2156544600000000  0.8845226800000000   0.6666680100000000  0.3785876600000000  0.6867593700000000   0.1833349200000000  0.5855237400000000  0.6248377700000001   0.8333319900000000  0.8785876600000000  0.1867593700000000   0.3333319900000000  0.6214123400000000  0.1867593700000000   0.0111791700000000  0.8182236700000000  0.7525498600000000   0.1704869100000000  0.0513459000000000  0.0290796600000000   0.3295130900000000  0.5513459000000001  0.5290796600000001   0.0721042900000000  0.4902584500000000  0.6260426500000000   0.2550341500000000  0.7156544600000000  0.3845226800000000   0.4834672000000000  0.2578889600000000  0.5535172600000000   0.9834672000000000  0.2421110400000000  0.5535172600000000   0.1077374500000000  0.8022200500000000  0.8252933200000000   0.1729096500000000  0.5220262500000000  0.9757670400000000   0.5165328000000000  0.7421110399999999  0.0535172600000000   0.9172517800000000  0.4921401100000000  0.7139274099999999   0.8166650799999999  0.4144762600000000  0.1248377700000000vasp-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     1     3     2 0.000 0.000 0.000