# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d6b2458-acc5-4407-814a-e70f0e9e0514/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 BaB4O7 / Pnma (62) / materials id 556974](https://mdr.nims.go.jp/datasets/015395b8-b044-49f5-b31d-ff2f3fa3b410)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  84</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     9.0171775699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0108914599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.3026452400000004 Ba B O   4  16  28Direct   0.3531184900000000  0.7500000000000000  0.7296996300000000   0.6468815100000000  0.2500000000000000  0.2703003700000000   0.1468815100000000  0.2500000000000000  0.2296996300000000   0.8531184900000000  0.7500000000000000  0.7703003700000000   0.4104248100000000  0.1265442100000000  0.7065458200000000   0.5895751900000000  0.8734557900000000  0.2934541800000000   0.6581331699999999  0.4995704000000000  0.7799007500000000   0.3418668300000000  0.9995704000000000  0.2200992500000000   0.6581331699999999  0.0004296000000000  0.7799007500000000   0.9104248100000000  0.3734557900000000  0.7934541800000000   0.4104248100000000  0.3734557900000000  0.7065458200000000   0.0895751900000000  0.6265442100000000  0.2065458200000000   0.1581331700000000  0.0004296000000000  0.7200992500000001   0.8418668300000001  0.5004295999999999  0.2799007500000000   0.9104248100000000  0.1265442100000000  0.7934541800000000   0.8418668300000001  0.9995704000000000  0.2799007500000000   0.1581331700000000  0.4995704000000000  0.7200992500000001   0.0895751900000000  0.8734557900000000  0.2065458200000000   0.3418668300000000  0.5004295999999999  0.2200992500000000   0.5895751900000000  0.6265442100000000  0.2934541800000000   0.1954469000000000  0.5378390600000000  0.3770951300000000   0.9362952000000000  0.8950909100000000  0.2959083900000000   0.5637048000000000  0.3950909100000000  0.7959083900000000   0.0637048000000000  0.1049090900000000  0.7040916100000000   0.3906687900000000  0.3935042700000000  0.3737670800000000   0.6093312100000000  0.8935042700000000  0.6262329200000001   0.6954469000000000  0.9621609400000000  0.1229048700000000   0.1093312100000000  0.6064957300000000  0.8737670800000000   0.3906687900000000  0.1064957300000000  0.3737670800000000   0.0637048000000000  0.3950909100000000  0.7040916100000000   0.4362952000000000  0.8950909100000000  0.2040916100000000   0.3657741000000000  0.2500000000000000  0.7876396999999999   0.1342259000000000  0.7500000000000000  0.2876397000000000   0.4362952000000000  0.6049090900000000  0.2040916100000000   0.9362952000000000  0.6049090900000000  0.2959083900000000   0.8906687900000000  0.3935042700000000  0.1262329200000000   0.8045531000000000  0.0378390600000000  0.6229048699999999   0.6954469000000000  0.5378390600000000  0.1229048700000000   0.6093312100000000  0.6064957300000000  0.6262329200000001   0.8045531000000000  0.4621609400000000  0.6229048699999999   0.1093312100000000  0.8935042700000000  0.8737670800000000   0.6342259000000000  0.7500000000000000  0.2123603000000000   0.8657741000000000  0.2500000000000000  0.7123603000000001   0.3045531000000000  0.0378390600000000  0.8770951300000001   0.3045531000000000  0.4621609400000000  0.8770951300000001   0.5637048000000000  0.1049090900000000  0.7959083900000000   0.8906687900000000  0.1064957300000000  0.1262329200000000   0.1954469000000000  0.9621609400000000  0.3770951300000000vasp-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     5 0.000 0.000 0.000