# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb49fffd-cba8-445c-8552-d63a1d7c5dea/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 ErBO3 / Ama2 (40) / materials id 760405](https://mdr.nims.go.jp/datasets/ed446159-e94f-4474-8208-37c558c34ab5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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>  72</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 Er B O   1.0     8.3989484399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3402903100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2642005899999997 Er B O   4   4  12Direct   0.0000000000000000  0.0000000000000000  0.0675057500000000   0.5000000000000000  0.0000000000000000  0.0675057500000000   0.0000000000000000  0.5000000000000000  0.5675057500000000   0.5000000000000000  0.5000000000000000  0.5675057500000000   0.7500000000000000  0.8629575800000000  0.6291557000000000   0.2500000000000000  0.1370424200000000  0.6291557000000000   0.7500000000000000  0.3629575800000000  0.1291557000000000   0.2500000000000000  0.6370424200000000  0.1291557000000000   0.8983885100000000  0.8292906400000000  0.4944254200000000   0.6016114900000000  0.8292906400000000  0.4944254200000000   0.7500000000000000  0.9290450800000000  0.9350966600000000   0.3983885100000000  0.1707093600000000  0.4944254200000000   0.1016114900000000  0.1707093600000000  0.4944254200000000   0.2500000000000000  0.0709549200000000  0.9350966600000000   0.8983885100000000  0.3292906400000000  0.9944254200000000   0.6016114900000000  0.3292906400000000  0.9944254200000000   0.7500000000000000  0.4290450800000000  0.4350966600000000   0.3983885100000000  0.6707093600000000  0.9944254200000000   0.1016114900000000  0.6707093600000000  0.9944254200000000   0.2500000000000000  0.5709549199999999  0.4350966600000000vasp-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     3     5 0.000 0.000 0.000