# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0bedadcc-df1b-423e-93e3-871757317e2e/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 Rb2Be3Cd2F12 / P2_13 (198) / materials id 13614](https://mdr.nims.go.jp/datasets/1279ac9e-1521-468c-8cc1-5f32f6f85d62)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</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 Be F Rb Cd   1.0    10.4474010499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4474010499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4474010499999999 Be F Rb Cd  12  48   8   8Direct   0.6246367700000000  0.4746883800000000  0.2612637000000000   0.8753632300000000  0.5253116200000000  0.7612637000000000   0.3753632300000000  0.9746883800000000  0.2387363000000000   0.1246367700000000  0.0253116200000000  0.7387363000000000   0.9746883800000000  0.2387363000000000  0.3753632300000000   0.7387363000000000  0.1246367700000000  0.0253116200000000   0.2387363000000000  0.3753632300000000  0.9746883800000000   0.5253116200000000  0.7612637000000000  0.8753632300000000   0.7612637000000000  0.8753632300000000  0.5253116200000000   0.0253116200000000  0.7387363000000000  0.1246367700000000   0.4746883800000000  0.2612637000000000  0.6246367700000000   0.2612637000000000  0.6246367700000000 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0.6686746800000001  0.5093594500000000  0.3985172600000000   0.9309301500000000  0.6633677900000000  0.7560615600000000   0.5093594500000000  0.3985172600000000  0.6686746800000001   0.9906405500000000  0.6014827400000000  0.1686746800000000   0.8985172600000000  0.8313253200000000  0.4906405500000000   0.4906405500000000  0.8985172600000000  0.8313253200000000   0.1014827400000000  0.3313253200000000  0.0093594500000000   0.6014827400000000  0.1686746800000000  0.9906405500000000   0.0093594500000000  0.1014827400000000  0.3313253200000000   0.1686746800000000  0.9906405500000000  0.6014827400000000   0.3313253200000000  0.0093594500000000  0.1014827400000000   0.8313253200000000  0.4906405500000000  0.8985172600000000   0.7399518300000000  0.4873029900000000  0.1681891600000000   0.1681891600000000  0.7399518300000000  0.4873029900000000   0.4873029900000000  0.1681891600000000  0.7399518300000000   0.0126970100000000  0.8318108399999999  0.2399518300000000   0.6681891600000001  0.7600481700000000  0.5126970100000000   0.5126970100000000  0.6681891600000001  0.7600481700000000   0.3318108400000000  0.2600481700000000  0.9873029900000000   0.8318108399999999  0.2399518300000000  0.0126970100000000   0.9873029900000000  0.3318108400000000  0.2600481700000000   0.2399518300000000  0.0126970100000000  0.8318108399999999   0.2600481700000000  0.9873029900000000  0.3318108400000000   0.7600481700000000  0.5126970100000000  0.6681891600000001   0.5690698500000000  0.3366322100000000  0.2560615600000000   0.2560615600000000  0.5690698500000000  0.3366322100000000   0.3366322100000000  0.2560615600000000  0.5690698500000000   0.1633677900000000  0.7439384400000000  0.0690698500000000   0.7560615600000000  0.9309301500000000  0.6633677900000000   0.7439384400000000  0.0690698500000000  0.1633677900000000   0.2439384400000000  0.4309301500000000  0.8366322100000000   0.6633677900000000  0.7560615600000000  0.9309301500000000   0.0552604700000000  0.0552604700000000  0.0552604700000000   0.4447395300000000  0.9447395300000000  0.5552604700000000   0.5552604700000000  0.4447395300000000  0.9447395300000000   0.9447395300000000  0.5552604700000000  0.4447395300000000   0.2945648700000000  0.2945648700000000  0.2945648700000000   0.2054351300000000  0.7054351300000000  0.7945648700000000   0.7945648700000000  0.2054351300000000  0.7054351300000000   0.7054351300000000  0.7945648700000000  0.2054351300000000   0.5780901600000000  0.5780901600000000  0.5780901600000000   0.9219098400000000  0.4219098400000000  0.0780901600000000   0.0780901600000000  0.9219098400000000  0.4219098400000000   0.4219098400000000  0.0780901600000000  0.9219098400000000   0.8360905400000000  0.8360905400000000  0.8360905400000000   0.6639094600000000  0.1639094600000000  0.3360905400000000   0.3360905400000000  0.6639094600000000  0.1639094600000000   0.1639094600000000  0.3360905400000000  0.6639094600000000vasp-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     2     2 0.000 0.000 0.000