# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b883f68-87f4-4d99-a3c8-bc4ae97ad246/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 Yb2Cu2O5 / Pna2_1 (33) / materials id 20205](https://mdr.nims.go.jp/datasets/7f586b13-6c41-4a18-a315-82644e5b074d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 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 Cu Yb   1.0    10.0454105899999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.3577076699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3989136099999993 O Cu Yb  20   8   8Direct   0.9391057500000000  0.3813188800000000  0.9809051800000000   0.0608942500000000  0.6186811200000000  0.4809051800000000   0.4391057500000000  0.1186811200000000  0.9809051800000000   0.5608942500000000  0.8813188800000000  0.4809051800000000   0.9143411100000000  0.6294362700000000  0.7512368300000000   0.0856588900000000  0.3705637300000000  0.2512368300000000   0.4143411100000000  0.8705637300000000  0.7512368300000000   0.5856588899999999  0.1294362700000000  0.2512368300000000   0.6235586700000000  0.2070566400000000  0.6668092200000000   0.3764413300000000  0.7929433600000000  0.1668092200000000   0.1235586700000000  0.2929433600000000  0.6668092200000000   0.8764413300000000  0.7070566400000000  0.1668092200000000   0.8394770900000000  0.8882930000000000  0.5757611800000000   0.1605229100000000  0.1117070000000000  0.0757611800000000   0.3394770900000000  0.6117070000000000  0.5757611800000000   0.6605229100000001  0.3882930000000000  0.0757611800000000   0.8097697400000000  0.3665085100000000  0.3453319600000000   0.1902302600000000  0.6334914899999999  0.8453319600000000   0.3097697400000000  0.1334914900000000  0.3453319600000000   0.6902302600000000  0.8665085100000001  0.8453319600000000   0.7626235700000000  0.8979337700000000  0.7128596800000000   0.2373764300000000  0.1020662300000000  0.2128596800000000   0.2626235700000000  0.6020662299999999  0.7128596800000000   0.7373764300000001  0.3979337700000000  0.2128596800000000   0.4888673300000000  0.8924179000000000  0.6151331700000000   0.5111326700000001  0.1075821000000000  0.1151331700000000   0.9888673300000000  0.6075821000000000  0.6151331700000000   0.0111326700000000  0.3924179000000000  0.1151331700000000   0.5407434600000001  0.3648500200000000  0.8352526800000000   0.4592565400000000  0.6351499800000000  0.3352526800000000   0.0407434600000000  0.1351499800000000  0.8352526800000000   0.9592565400000000  0.8648500200000000  0.3352526800000000   0.7098885300000000  0.3756016800000000  0.5021100800000000   0.2901114700000000  0.6243983200000001  0.0021100800000000   0.2098885300000000  0.1243983200000000  0.5021100800000000   0.7901114700000000  0.8756016799999999  0.0021100800000000vasp-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     6     2 0.000 0.000 0.000