# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b2886e03-e4c8-4f88-ab46-346bb169e679/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 LuBO3 / Cmcm (63) / materials id 760461](https://mdr.nims.go.jp/datasets/3cdb8a0f-ee0f-4bb7-9211-5b3a294a8005)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_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 Lu B O   1.0     3.4106402500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3957327300000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9360959500000003 Lu B O   4   4  12Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7191131800000000  0.2500000000000000   0.5000000000000000  0.7808868200000000  0.7500000000000000   0.5000000000000000  0.2191131800000000  0.2500000000000000   0.0000000000000000  0.2808868200000000  0.7500000000000000   0.0000000000000000  0.8820010500000000  0.2500000000000000   0.0000000000000000  0.6358424800000000  0.4011390300000000   0.0000000000000000  0.6358424800000000  0.0988609700000000   0.5000000000000000  0.8641575200000000  0.9011390300000000   0.5000000000000000  0.8641575200000000  0.5988609700000000   0.5000000000000000  0.6179989500000000  0.7500000000000000   0.5000000000000000  0.3820010500000000  0.2500000000000000   0.5000000000000000  0.1358424800000000  0.4011390300000000   0.5000000000000000  0.1358424800000000  0.0988609700000000   0.0000000000000000  0.3641575200000000  0.9011390300000000   0.0000000000000000  0.3641575200000000  0.5988609700000000   0.0000000000000000  0.1179989500000000  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     6     2     3 0.000 0.000 0.000