# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ccfa615-3de4-40ab-832f-2f67c36bb4f7/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 BaNd2BeO5 / P2_1/c (14) / materials id 17836](https://mdr.nims.go.jp/datasets/ab272d3f-aa11-46e4-bb5f-fdff0fa367c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 O Ba Nd   1.0     7.4039999700000001    0.0000000000000000    0.0052800100000000     0.0000000000000000    6.6459225000000002    0.0000000000000000    -0.1340040800000000    0.0000000000000000    9.6916367700000006 Be O Ba Nd   4  20   4   8Direct   0.7393846399999999  0.1920700500000000  0.9027747900000000   0.7393846399999999  0.3079299500000000  0.4027747900000000   0.2606153600000000  0.8079299500000000  0.0972252100000000   0.2606153600000000  0.6920700500000000  0.5972252100000000   0.7202540200000001  0.3699376400000000  0.2302334400000000   0.2797459800000000  0.8699376400000001  0.2697665600000000   0.2797459800000000  0.6300623599999999  0.7697665600000000   0.7202540200000001  0.1300623600000000  0.7302334400000000   0.7153241500000000  0.8339752300000001  0.2824970700000000   0.2846758500000000  0.3339752300000000  0.2175029300000000   0.2846758500000000  0.1660247700000000  0.7175029300000000   0.7153241500000000  0.6660247699999999  0.7824970700000000   0.7205441800000000  0.9785127100000000  0.9903092500000000   0.7205441800000000  0.5214872900000000  0.4903092500000000   0.2794558200000000  0.0214872900000000  0.0096907500000000   0.2794558200000000  0.4785127100000000  0.5096907500000001   0.0680637700000000  0.8079670300000000  0.5617370300000000   0.9319362300000000  0.3079670300000000  0.9382629700000000   0.9319362300000000  0.1920329700000000  0.4382629700000000   0.0680637700000000  0.6920329700000001  0.0617370300000000   0.5584035600000000  0.1803223700000000  0.4346561800000000   0.4415964400000000  0.6803223700000001  0.0653438200000000   0.4415964400000000  0.8196776299999999  0.5653438200000001   0.5584035600000000  0.3196776300000000  0.9346561799999999   0.9792259600000000  0.4178290900000000  0.6732076800000000   0.0207740400000000  0.9178290900000000  0.8267923200000000   0.0207740400000000  0.5821709100000000  0.3267923200000000   0.9792259600000000  0.0821709100000000  0.1732076800000000   0.4782792600000000  0.5834429999999999  0.3241798600000000   0.5217207400000000  0.0834430000000000  0.1758201400000000   0.5217207400000000  0.4165570000000000  0.6758201400000000   0.4782792600000000  0.9165570000000000  0.8241798600000000   0.7436702700000000  0.9064049600000000  0.5225029500000000   0.2563297300000000  0.4064049600000000  0.9774970500000000   0.2563297300000000  0.0935950400000000  0.4774970500000000   0.7436702700000000  0.5935950400000001  0.0225029500000000vasp-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     3     2 0.000 0.000 0.000