# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5067c10c-e881-4673-8a4e-f90f0a57619b/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 Ba2B2O5 / P2_1/c (14) / materials id 768345](https://mdr.nims.go.jp/datasets/23d33835-1804-40a8-aede-e3fa2a682a6f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Ba B O   1.0    10.7151689900000004    0.0000000000000000    0.0111529900000000     0.0000000000000000    4.2218751100000000    0.0000000000000000    -3.5657352400000000    0.0000000000000000   12.8070658599999998 Ba B O   8   8  20Direct   0.4219143100000000  0.2764603400000000  0.0896392800000000   0.1016544500000000  0.7469384800000001  0.1373230100000000   0.8983455500000000  0.2469384800000000  0.3626769900000000   0.5780856900000000  0.7764603400000000  0.4103607200000000   0.4219143100000000  0.2235396600000000  0.5896392800000000   0.1016544500000000  0.7530615200000000  0.6373230100000000   0.8983455500000000  0.2530615200000000  0.8626769900000000   0.5780856900000000  0.7235396599999999  0.9103607200000000   0.8238546500000000  0.1653864400000000  0.0713127500000000   0.7025991200000000  0.8271131800000000  0.1847787100000000   0.2974008800000000  0.3271131800000000  0.3152212900000000   0.1761453500000000  0.6653864400000000  0.4286872500000000   0.8238546500000000  0.3346135600000000  0.5713127499999999   0.7025991200000000  0.6728868200000000  0.6847787100000000   0.2974008800000000  0.1728868200000000  0.8152212900000000   0.1761453500000000  0.8346135600000000  0.9286872500000000   0.2754537600000000  0.7795236300000000  0.0154464300000000   0.5862068300000001  0.7836650100000000  0.1133666000000000   0.8076630100000000  0.9920181700000000  0.1594850200000000   0.9486837900000000  0.2548710000000000  0.0784918300000000   0.2695043500000000  0.2334245900000000  0.2130728500000000   0.7304956499999999  0.7334245900000000  0.2869271500000000   0.1923369900000000  0.4920181700000000  0.3405149800000000   0.4137931700000000  0.2836650100000000  0.3866334000000000   0.7245462400000000  0.2795236300000000  0.4845535700000000   0.0513162100000000  0.7548710000000000  0.4215081700000000   0.2754537600000000  0.7204763700000000  0.5154464300000000   0.5862068300000001  0.7163349900000000  0.6133666000000000   0.8076630100000000  0.5079818300000001  0.6594850200000000   0.9486837900000000  0.2451290000000000  0.5784918299999999   0.2695043500000000  0.2665754100000000  0.7130728500000000   0.7304956499999999  0.7665754100000000  0.7869271500000000   0.1923369900000000  0.0079818300000000  0.8405149800000000   0.4137931700000000  0.2163349900000000  0.8866334000000000   0.7245462400000000  0.2204763700000000  0.9845535700000000   0.0513162100000000  0.7451289999999999  0.9215081700000000vasp-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     5     2 0.000 0.000 0.000