# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e6cb668-d8bc-4db9-8b40-f83fa3dbc7fe/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 CaH4SeO6 / C2/c (15) / materials id 24534](https://mdr.nims.go.jp/datasets/51bc971c-bfa9-45fd-b6c2-df46012fbf21)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 H O Ca Se   1.0     6.5537713599999998    0.0000000000000000   -0.0251361900000000     0.0000000000000000   15.2945596100000003    0.0000000000000000    -2.5726493900000000    0.0000000000000000    5.1722200599999999 H O Ca Se  16  24   4   4Direct   0.7414114100000000  0.4964098700000000  0.5728584900000000   0.2585885900000000  0.4964098700000000  0.9271415100000000   0.7585885900000000  0.0035901300000000  0.4271415100000000   0.2414114100000000  0.0035901300000000  0.0728584900000000   0.7499619799999999  0.4144819500000000  0.7475075099999999   0.2500380200000000  0.4144819500000000  0.7524924900000001   0.7500380200000000  0.0855180500000000  0.2524924900000000   0.2499619800000000  0.0855180500000000  0.2475075100000000   0.2414114100000000  0.9964098700000000  0.5728584900000000   0.7585885900000000  0.9964098700000000  0.9271415100000000   0.2585885900000000  0.5035901300000001  0.4271415100000000   0.7414114100000000  0.5035901300000001  0.0728584900000000   0.2499619800000000  0.9144819500000000  0.7475075099999999   0.7500380200000000  0.9144819500000000  0.7524924900000001   0.2500380200000000  0.5855180500000000  0.2524924900000000   0.7499619799999999  0.5855180500000000  0.2475075100000000   0.7244424300000001  0.1089911800000000  0.9453641100000000   0.1037480900000000  0.2696974200000000  0.0901292800000000   0.3962519100000000  0.2303025800000000  0.9098707200000000   0.6037480900000001  0.2303025800000000  0.5901292800000000   0.2149950200000000  0.0676179400000000  0.0677859000000000   0.7850049800000000  0.0676179400000000  0.4322141000000000   0.2850049800000000  0.4323820600000000  0.9322141000000000   0.7149950199999999  0.4323820600000000  0.5677859000000001   0.7755575700000000  0.3910088200000000  0.0546358900000000   0.2244424300000000  0.3910088200000000  0.4453641100000000   0.8962519100000000  0.2696974200000000  0.4098707200000000   0.2755575700000000  0.1089911800000000  0.5546358900000000   0.2244424300000000  0.6089911800000001  0.9453641100000000   0.6037480900000001  0.7696974200000000  0.0901292800000000   0.8962519100000000  0.7303025800000000  0.9098707200000000   0.1037480900000000  0.7303025800000000  0.5901292800000000   0.7149950199999999  0.5676179400000000  0.0677859000000000   0.2850049800000000  0.5676179400000000  0.4322141000000000   0.7850049800000000  0.9323820600000000  0.9322141000000000   0.2149950200000000  0.9323820600000000  0.5677859000000001   0.2755575700000000  0.8910088200000000  0.0546358900000000   0.7244424300000001  0.8910088200000000  0.4453641100000000   0.3962519100000000  0.7696974200000000  0.4098707200000000   0.7755575700000000  0.6089911800000001  0.5546358900000000   0.0000000000000000  0.1671620200000000  0.7500000000000000   0.5000000000000000  0.3328379800000000  0.2500000000000000   0.5000000000000000  0.6671620200000000  0.7500000000000000   0.0000000000000000  0.8328379800000000  0.2500000000000000   0.0000000000000000  0.3308924700000000  0.2500000000000000   0.5000000000000000  0.1691075300000000  0.7500000000000000   0.5000000000000000  0.8308924700000000  0.2500000000000000   0.0000000000000000  0.6691075300000000  0.7500000000000000vasp-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     1     4 0.000 0.000 0.000