# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f484e36d-94d2-4290-97a1-b3d334f45727/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 CdSe2O5 / C2/c (15) / materials id 9178](https://mdr.nims.go.jp/datasets/6ae798da-d743-49eb-be70-92c4ddac6777)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 O Se Cd   1.0     8.0979057599999997    0.0000000000000000    0.0495349200000000     0.0000000000000000   11.3458696000000003    0.0000000000000000    -2.8126308500000001    0.0000000000000000    5.2064896400000000 O Se Cd  20   8   4Direct   0.5000000000000000  0.4152865700000000  0.7500000000000000   0.5000000000000000  0.5847134300000000  0.2500000000000000   0.6576314400000001  0.9357062700000001  0.6828887000000000   0.3423685600000000  0.9357062700000001  0.8171113000000000   0.3423685600000000  0.0642937300000000  0.3171113000000000   0.6576314400000001  0.0642937300000000  0.1828887000000000   0.2963413100000000  0.7798479600000000  0.2760241800000000   0.7036586899999999  0.7798479600000000  0.2239758200000000   0.7036586899999999  0.2201520400000000  0.7239758199999999   0.2963413100000000  0.2201520400000000  0.7760241800000001   0.0000000000000000  0.9152865700000000  0.7500000000000000   0.0000000000000000  0.0847134300000000  0.2500000000000000   0.1576314400000000  0.4357062700000000  0.6828887000000000   0.8423685599999999  0.4357062700000000  0.8171113000000000   0.8423685599999999  0.5642937299999999  0.3171113000000000   0.1576314400000000  0.5642937299999999  0.1828887000000000   0.7963413100000000  0.2798479600000000  0.2760241800000000   0.2036586900000000  0.2798479600000000  0.2239758200000000   0.2036586900000000  0.7201520400000000  0.7239758199999999   0.7963413100000000  0.7201520400000000  0.7760241800000001   0.8511933700000001  0.8592015300000000  0.8860735900000000   0.1488066300000000  0.8592015300000000  0.6139264099999999   0.1488066300000000  0.1407984700000000  0.1139264100000000   0.8511933700000001  0.1407984700000000  0.3860735900000000   0.3511933700000000  0.3592015300000000  0.8860735900000000   0.6488066299999999  0.3592015300000000  0.6139264099999999   0.6488066299999999  0.6407984700000000  0.1139264100000000   0.3511933700000000  0.6407984700000000  0.3860735900000000   0.5000000000000000  0.9087847099999999  0.2500000000000000   0.5000000000000000  0.0912152900000000  0.7500000000000000   0.0000000000000000  0.4087847100000000  0.2500000000000000   0.0000000000000000  0.5912152900000001  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     2     4 0.000 0.000 0.000