# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/434b5043-035c-49ff-9de4-0d2059a3460d/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 BaNd2Ti3O10 / Cmcm (63) / materials id 6622](https://mdr.nims.go.jp/datasets/55196d0c-e1a3-413f-9a6f-bb83aef68c92)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     3 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>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</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 O Ti Ba Nd   1.0     3.8903029600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   28.0111564299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6075190399999997 O Ti Ba Nd  40  12   4   8Direct   0.5000000000000000  0.3694369500000000  0.4921080900000000   0.0000000000000000  0.1305630500000000  0.5078919100000000   0.0000000000000000  0.1305630500000000  0.9921080900000000   0.5000000000000000  0.3694369500000000  0.0078919100000000   0.0000000000000000  0.2924094000000000  0.4512368200000000   0.5000000000000000  0.2075906000000000  0.5487631800000000   0.5000000000000000  0.2075906000000000  0.9512368200000000   0.0000000000000000  0.2924094000000000  0.0487631800000000   0.0000000000000000  0.4330612500000000  0.5544695300000000   0.5000000000000000  0.0669387500000000  0.4455304700000000   0.5000000000000000  0.0669387500000000  0.0544695300000000   0.0000000000000000  0.4330612500000000  0.9455304700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0171137500000000  0.7500000000000000   0.0000000000000000  0.4828862500000000  0.2500000000000000   0.5000000000000000  0.1220246000000000  0.7500000000000000   0.0000000000000000  0.3779754000000000  0.2500000000000000   0.0000000000000000  0.3529301800000000  0.7500000000000000   0.5000000000000000  0.1470698200000000  0.2500000000000000   0.0000000000000000  0.8694369500000000  0.4921080900000000   0.5000000000000000  0.6305630500000000  0.5078919100000000   0.5000000000000000  0.6305630500000000  0.9921080900000000   0.0000000000000000  0.8694369500000000  0.0078919100000000   0.5000000000000000  0.7924094000000000  0.4512368200000000   0.0000000000000000  0.7075906000000001  0.5487631800000000   0.0000000000000000  0.7075906000000001  0.9512368200000000   0.5000000000000000  0.7924094000000000  0.0487631800000000   0.5000000000000000  0.9330612500000000  0.5544695300000000   0.0000000000000000  0.5669387500000000  0.4455304700000000   0.0000000000000000  0.5669387500000000  0.0544695300000000   0.5000000000000000  0.9330612500000000  0.9455304700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5171137500000000  0.7500000000000000   0.5000000000000000  0.9828862500000000  0.2500000000000000   0.0000000000000000  0.6220246000000000  0.7500000000000000   0.5000000000000000  0.8779754000000000  0.2500000000000000   0.5000000000000000  0.8529301800000000  0.7500000000000000   0.0000000000000000  0.6470698200000000  0.2500000000000000   0.0000000000000000  0.3541492900000000  0.4944084000000000   0.5000000000000000  0.1458507100000000  0.5055916000000000   0.5000000000000000  0.1458507100000000  0.9944084000000000   0.0000000000000000  0.3541492900000000  0.0055916000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.8541492900000001  0.4944084000000000   0.0000000000000000  0.6458507099999999  0.5055916000000000   0.0000000000000000  0.6458507099999999  0.9944084000000000   0.5000000000000000  0.8541492900000001  0.0055916000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2434190200000000  0.7500000000000000   0.5000000000000000  0.2565809800000000  0.2500000000000000   0.5000000000000000  0.7434190199999999  0.7500000000000000   0.0000000000000000  0.7565809800000000  0.2500000000000000   0.0000000000000000  0.0803506000000000  0.2500000000000000   0.5000000000000000  0.4196494000000000  0.7500000000000000   0.0000000000000000  0.0725631000000000  0.7500000000000000   0.5000000000000000  0.4274369000000000  0.2500000000000000   0.5000000000000000  0.5803506000000000  0.2500000000000000   0.0000000000000000  0.9196494000000000  0.7500000000000000   0.5000000000000000  0.5725631000000000  0.7500000000000000   0.0000000000000000  0.9274369000000000  0.2500000000000000vasp-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     5     1     3 0.000 0.000 0.000