# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9633c54-4866-468c-a605-97b33195cb5d/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 B2O3 / Cmc2_1 (36) / materials id 717](https://mdr.nims.go.jp/datasets/e7e44c41-40ea-4895-92a0-d44c99b7c48a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell B O   1.0     7.8409140400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6296169599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.1382940399999999 B O   8  12Direct   0.1652712900000000  0.1588733000000000  0.5676146000000000   0.8347287100000000  0.8411267000000000  0.0676146000000000   0.1652712900000000  0.8411267000000000  0.0676146000000000   0.8347287100000000  0.1588733000000000  0.5676146000000000   0.6652712900000000  0.6588733000000000  0.5676146000000000   0.3347287100000000  0.3411267000000000  0.0676146000000000   0.6652712900000000  0.3411267000000000  0.0676146000000000   0.3347287100000000  0.6588733000000000  0.5676146000000000   0.5000000000000000  0.7436512200000001  0.5007983200000000   0.5000000000000000  0.2563487800000000  0.0007983200000000   0.7900653300000000  0.8700815700000000  0.4182862400000000   0.2099346700000000  0.1299184300000000  0.9182862400000000   0.7900653300000000  0.1299184300000000  0.9182862400000000   0.2099346700000000  0.8700815700000000  0.4182862400000000   0.0000000000000000  0.2436512200000000  0.5007983200000000   0.0000000000000000  0.7563487799999999  0.0007983200000000   0.2900653300000000  0.3700815700000000  0.4182862400000000   0.7099346700000000  0.6299184300000000  0.9182862400000000   0.2900653300000000  0.6299184300000000  0.9182862400000000   0.7099346700000000  0.3700815700000000  0.4182862400000000vasp-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     4     5 0.000 0.000 0.000