# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6ba781bb-4f3d-4499-a106-5afb8fa44762/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 BaGa2B2O7 / Cmcm (63) / materials id 560870](https://mdr.nims.go.jp/datasets/423f9e61-832c-45a8-8597-40350b3af61d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</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 Ga B O   1.0    11.7421445999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7131520299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7984569700000002 Ba Ga B O   4   8   8  28Direct   0.5000000000000000  0.3060462200000000  0.2500000000000000   0.5000000000000000  0.6939537800000000  0.7500000000000000   0.0000000000000000  0.8060462200000000  0.2500000000000000   0.0000000000000000  0.1939537800000000  0.7500000000000000   0.2089631100000000  0.0810887500000000  0.2500000000000000   0.2089631100000000  0.9189112500000000  0.7500000000000000   0.7910368900000000  0.0810887500000000  0.2500000000000000   0.7910368900000000  0.9189112500000000  0.7500000000000000   0.7089631100000000  0.5810887499999999  0.2500000000000000   0.7089631100000000  0.4189112500000000  0.7500000000000000   0.2910368900000000  0.5810887499999999  0.2500000000000000   0.2910368900000000  0.4189112500000000  0.7500000000000000   0.6111990899999999  0.1062256700000000  0.7500000000000000   0.3888009100000000  0.8937743300000001  0.2500000000000000   0.6111990899999999  0.8937743300000001  0.2500000000000000   0.3888009100000000  0.1062256700000000  0.7500000000000000   0.1111990900000000  0.6062256699999999  0.7500000000000000   0.8888009100000001  0.3937743300000000  0.2500000000000000   0.1111990900000000  0.3937743300000000  0.2500000000000000   0.8888009100000001  0.6062256699999999  0.7500000000000000   0.1328978900000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8334425800000000  0.2500000000000000   0.8671021100000000  0.0000000000000000  0.0000000000000000   0.3669773000000000  0.0487568700000000  0.2500000000000000   0.8671021100000000  0.0000000000000000  0.5000000000000000   0.1328978900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.1665574200000000  0.7500000000000000   0.3004636200000000  0.2071448100000000  0.7500000000000000   0.6330226999999999  0.9512431300000000  0.7500000000000000   0.3004636200000000  0.7928551900000000  0.2500000000000000   0.6995363800000001  0.7928551900000000  0.2500000000000000   0.6330226999999999  0.0487568700000000  0.2500000000000000   0.3669773000000000  0.9512431300000000  0.7500000000000000   0.6995363800000001  0.2071448100000000  0.7500000000000000   0.6328978900000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3334425800000000  0.2500000000000000   0.3671021100000000  0.5000000000000000  0.0000000000000000   0.8669773000000001  0.5487568700000001  0.2500000000000000   0.3671021100000000  0.5000000000000000  0.5000000000000000   0.6328978900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.6665574200000000  0.7500000000000000   0.8004636199999999  0.7071448100000000  0.7500000000000000   0.1330227000000000  0.4512431300000000  0.7500000000000000   0.8004636199999999  0.2928551900000000  0.2500000000000000   0.1995363800000000  0.2928551900000000  0.2500000000000000   0.1330227000000000  0.5487568700000001  0.2500000000000000   0.8669773000000001  0.4512431300000000  0.7500000000000000   0.1995363800000000  0.7071448100000000  0.7500000000000000vasp-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     3 0.000 0.000 0.000