# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5dc8bbc-bd66-45dc-8d38-8cb70796cb66/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 KDyH2C2SO9 / P2_1/c (14) / materials id 605166](https://mdr.nims.go.jp/datasets/a57b6ca0-148e-4a50-b58d-e343b25b522a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  72</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 H C S O   1.0     6.5432850299999998    0.0000000000000000   -0.0529839800000000     0.0000000000000000    8.4543247400000006    0.0000000000000000    -5.6462891400000004    0.0000000000000000   13.3725776199999995 K Dy H C S O   4   4   8   8   4  36Direct   0.9647818400000000  0.3528522500000000  0.6968956600000000   0.9647818400000000  0.1471477500000000  0.1968956600000000   0.0352181600000000  0.8528522500000000  0.8031043400000000   0.0352181600000000  0.6471477500000000  0.3031043400000000   0.6692563300000001  0.2528621300000000  0.4154709400000000   0.3307436700000000  0.7528621300000000  0.0845290600000000   0.6692563300000001  0.2471378700000000  0.9154709400000000   0.3307436700000000  0.7471378700000000  0.5845290599999999   0.9665178100000000  0.4615454900000000  0.0835927000000000   0.0334821900000000  0.9615454900000000  0.4164073000000000   0.2731299200000000  0.5365015600000000  0.9136359200000000   0.0334821900000000  0.5384545100000000  0.9164073000000000   0.7268700800000000  0.0365015600000000  0.5863640800000001   0.9665178100000000  0.0384545100000000  0.5835927000000001   0.7268700800000000  0.4634984400000000  0.0863640800000000   0.2731299200000000  0.9634984400000000  0.4136359200000000   0.3637536300000000  0.0378211100000000  0.7312633700000000   0.6362463700000001  0.9621788900000000  0.2687366300000000   0.5855811200000001  0.0422930300000000  0.7206449500000001   0.4144188800000000  0.9577069700000000  0.2793550500000000   0.4144188800000000  0.5422930300000000  0.7793550499999999   0.3637536300000000  0.4621788900000000  0.2312633700000000   0.5855811200000001  0.4577069700000000  0.2206449500000000   0.6362463700000001  0.5378211100000000  0.7687366300000000   0.7363708200000000  0.8361727700000000  0.9729238500000000   0.2636291800000000  0.3361727700000000  0.5270761500000001   0.7363708200000000  0.6638272300000000  0.4729238500000000   0.2636291800000000  0.1638272300000000  0.0270761500000000   0.0490076300000000  0.2388462800000000  0.9632901400000000   0.2137767300000000  0.5478583299999999  0.1678796900000000   0.4423692900000000  0.2358276600000000  0.0024370900000000   0.4423692900000000  0.2641723400000000  0.5024370899999999   0.3460681200000000  0.1140876700000000  0.8022167500000000   0.2137767300000000  0.9521416700000001  0.6678796900000000   0.6027910000000001  0.5477211300000000  0.1536574700000000   0.8212846400000000  0.0950268000000000  0.5573322500000000   0.7862232700000000  0.0478583300000000  0.3321203100000000   0.6539318800000000  0.8859123300000000  0.1977832500000000   0.3119877600000000  0.3117606700000000  0.6340637000000000   0.2648092100000000  0.8684461800000001  0.2214969400000000   0.6539318800000000  0.6140876700000000  0.6977832500000001   0.7513817000000000  0.0095526400000000  0.9955411700000000   0.8212846400000000  0.4049732000000000  0.0573322500000000   0.2648092100000000  0.6315538199999999  0.7214969400000000   0.7351907900000000  0.3684461800000000  0.2785030600000000   0.3119877600000000  0.1882393300000000  0.1340637000000000   0.1787153600000000  0.9049732000000000  0.4426677500000000   0.6880122399999999  0.6882393300000000  0.3659363000000000   0.3972090000000000  0.0477211300000000  0.3463425300000000   0.3460681200000000  0.3859123300000000  0.3022167500000000   0.5576307100000000  0.7358276600000000  0.4975629100000000   0.0490076300000000  0.2611537200000000  0.4632901400000000   0.6027910000000001  0.9522788700000000  0.6536574700000000   0.3972090000000000  0.4522788700000000  0.8463425300000000   0.5576307100000000  0.7641723400000000  0.9975629100000000   0.9509923700000000  0.7388462800000000  0.5367098600000000   0.7351907900000000  0.1315538200000000  0.7785030600000000   0.7513817000000000  0.4904473600000000  0.4955411700000000   0.2486183000000000  0.9904473600000000  0.0044588300000000   0.9509923700000000  0.7611537200000000  0.0367098600000000   0.6880122399999999  0.8117606700000000  0.8659363000000000   0.1787153600000000  0.5950268000000001  0.9426677500000000   0.7862232700000000  0.4521416700000000  0.8321203100000000   0.2486183000000000  0.5095526400000000  0.5044588300000000vasp-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     3     2     1 0.000 0.000 0.000