# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c9fc38f1-348c-4d48-915d-442002773f08/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 Ca(BO2)2 / Pa-3 (205) / materials id 13827](https://mdr.nims.go.jp/datasets/d546be24-3453-4502-b63c-369a579d8b98)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 B O Ca   1.0     8.9859543599999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9859543599999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9859543599999991 B O Ca  24  48  12Direct   0.8093315500000000  0.8467275100000000  0.3801175400000000   0.6198824600000000  0.1906684500000000  0.1532724900000000   0.1198824600000000  0.3093315500000000  0.8467275100000000   0.3801175400000000  0.6906684500000000  0.3467275100000000   0.3093315500000000  0.8467275100000000  0.1198824600000000   0.3467275100000000  0.3801175400000000  0.6906684500000000   0.8467275100000000  0.1198824600000000  0.3093315500000000   0.1906684500000000  0.1532724900000000  0.6198824600000000   0.1532724900000000  0.6198824600000000  0.1906684500000000   0.6906684500000000  0.3467275100000000  0.3801175400000000   0.8093315500000000  0.6532724900000000  0.8801175400000000   0.6532724900000000  0.8801175400000000  0.8093315500000000   0.1198824600000000  0.1906684500000000  0.3467275100000000   0.3467275100000000  0.1198824600000000  0.1906684500000000   0.1906684500000000  0.3467275100000000  0.1198824600000000   0.3093315500000000  0.6532724900000000  0.6198824600000000   0.8467275100000000  0.3801175400000000  0.8093315500000000   0.8801175400000000  0.8093315500000000  0.6532724900000000   0.1532724900000000  0.8801175400000000  0.6906684500000000   0.6532724900000000  0.6198824600000000  0.3093315500000000   0.6906684500000000  0.1532724900000000  0.8801175400000000   0.6198824600000000  0.3093315500000000  0.6532724900000000   0.8801175400000000  0.6906684500000000  0.1532724900000000   0.3801175400000000  0.8093315500000000  0.8467275100000000   0.5902032100000000  0.2819434600000000  0.4924613700000000   0.9097967900000000  0.7180565400000001  0.9924613700000000   0.9924613700000000  0.9097967900000000  0.7180565400000001   0.7180565400000001  0.9924613700000000  0.9097967900000000   0.7819434600000000  0.0075386300000000  0.4097967900000000   0.4924613700000000  0.5902032100000000  0.2819434600000000   0.2819434600000000  0.4924613700000000  0.5902032100000000   0.5075386300000000  0.0902032100000000  0.2180565400000000   0.0075386300000000  0.4097967900000000  0.7819434600000000   0.2180565400000000  0.5075386300000000  0.0902032100000000   0.4097967900000000  0.7819434600000000  0.0075386300000000   0.0902032100000000  0.2180565400000000  0.5075386300000000   0.3347556700000000  0.2701054000000000  0.1214117000000000   0.1214117000000000  0.3347556700000000  0.2701054000000000   0.2701054000000000  0.1214117000000000  0.3347556700000000   0.2298946000000000  0.8785883000000000  0.8347556700000001   0.6214117000000000  0.1652443300000000  0.7298945999999999   0.7298945999999999  0.6214117000000000  0.1652443300000000   0.3785883000000000  0.6652443299999999  0.7701054000000001   0.8785883000000000  0.8347556700000001  0.2298946000000000   0.7701054000000001  0.3785883000000000  0.6652443299999999   0.8347556700000001  0.2298946000000000  0.8785883000000000   0.6652443299999999  0.7701054000000001  0.3785883000000000   0.1652443300000000  0.7298945999999999  0.6214117000000000   0.6652443299999999  0.7298945999999999  0.8785883000000000   0.8785883000000000  0.6652443299999999  0.7298945999999999   0.7298945999999999  0.8785883000000000  0.6652443299999999   0.7701054000000001  0.1214117000000000  0.1652443300000000   0.3785883000000000  0.8347556700000001  0.2701054000000000   0.2701054000000000  0.3785883000000000  0.8347556700000001   0.6214117000000000  0.3347556700000000  0.2298946000000000   0.1214117000000000  0.1652443300000000  0.7701054000000001   0.2298946000000000  0.6214117000000000  0.3347556700000000   0.1652443300000000  0.7701054000000001  0.1214117000000000   0.3347556700000000  0.2298946000000000  0.6214117000000000   0.8347556700000001  0.2701054000000000  0.3785883000000000   0.0902032100000000  0.2819434600000000  0.0075386300000000   0.0075386300000000  0.0902032100000000  0.2819434600000000   0.2819434600000000  0.0075386300000000  0.0902032100000000   0.4097967900000000  0.7180565400000001  0.5075386300000000   0.5075386300000000  0.4097967900000000  0.7180565400000001   0.7180565400000001  0.5075386300000000  0.4097967900000000   0.4924613700000000  0.9097967900000000  0.7819434600000000   0.9924613700000000  0.5902032100000000  0.2180565400000000   0.7819434600000000  0.4924613700000000  0.9097967900000000   0.5902032100000000  0.2180565400000000  0.9924613700000000   0.9097967900000000  0.7819434600000000  0.4924613700000000   0.2180565400000000  0.9924613700000000  0.5902032100000000   0.3731470600000000  0.1268529400000000  0.8731470600000000   0.1268529400000000  0.8731470600000000  0.3731470600000000   0.8731470600000000  0.3731470600000000  0.1268529400000000   0.6268529400000000  0.6268529400000000  0.6268529400000000   0.6268529400000000  0.8731470600000000  0.1268529400000000   0.8731470600000000  0.1268529400000000  0.6268529400000000   0.1268529400000000  0.6268529400000000  0.8731470600000000   0.3731470600000000  0.3731470600000000  0.3731470600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000