# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a887795-16f9-4086-b644-80a30748e72c/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 Ba3(BO3)2 / R-3c (167) / materials id 755417](https://mdr.nims.go.jp/datasets/2911b613-d30c-4bac-8089-0f1c3dcabe73)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</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 B O   1.0     9.5025324999999992    0.0000000000000000    0.0000000000000000    -4.7512662499999996    8.2294345500000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4506492400000006 Ba B O  18  12  36Direct   0.0149444800000000  0.6816111499999999  0.0833333300000000   0.0000000000000000  0.3482778200000000  0.2500000000000000   0.3482778200000000  0.0000000000000000  0.2500000000000000   0.3183888500000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.9850555200000000  0.0833333300000000   0.6517221799999999  0.6517221799999999  0.2500000000000000   0.6816111499999999  0.0149444800000000  0.4166666700000000   0.6666666700000000  0.6816111499999999  0.5833333300000000   0.0149444800000000  0.3333333300000000  0.5833333300000000   0.9850555200000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.3183888500000000  0.4166666700000000   0.3183888500000000  0.9850555200000000  0.5833333300000000   0.3482778200000000  0.3482778200000000  0.7500000000000000   0.3333333300000000  0.0149444800000000  0.9166666700000000   0.6816111499999999  0.6666666700000000  0.9166666700000000   0.6517221799999999  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.6517221799999999  0.7500000000000000   0.9850555200000000  0.3183888500000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.5537230300000000   0.3333333300000000  0.6666666700000000  0.2796103100000000   0.3333333300000000  0.6666666700000000  0.7796103100000000   0.3333333300000000  0.6666666700000000  0.0537230300000000   0.0000000000000000  0.0000000000000000  0.8870563600000000   0.0000000000000000  0.0000000000000000  0.6129436400000000   0.0000000000000000  0.0000000000000000  0.1129436400000000   0.0000000000000000  0.0000000000000000  0.3870563600000000   0.6666666700000000  0.3333333300000000  0.2203896900000000   0.6666666700000000  0.3333333300000000  0.9462769700000000   0.6666666700000000  0.3333333300000000  0.4462769700000000   0.6666666700000000  0.3333333300000000  0.7203896900000000   0.8111052200000000  0.4831394500000000  0.2206261800000000   0.1498061200000000  0.0053675700000000  0.1127071500000000   0.1888947800000000  0.6720342400000000  0.2793738200000000   0.1835272100000000  0.5222281100000000  0.0539595200000000   0.9946324300000000  0.1444385600000000  0.1127071500000000   0.3387009100000000  0.8164727899999999  0.0539595200000000   0.3279657600000000  0.5168605500000000  0.2793738200000000   0.4831394500000000  0.8111052200000000  0.2793738200000000   0.6720342400000000  0.1888947800000000  0.2206261800000000   0.4777718900000000  0.6612990900000000  0.0539595200000000   0.5168605500000000  0.3279657600000000  0.2206261800000000   0.8555614400000000  0.8501938800000000  0.1127071500000000   0.4777718900000000  0.8164727899999999  0.5539595200000000   0.8164727899999999  0.3387009100000000  0.4460404800000000   0.8555614400000000  0.0053675700000000  0.6127071500000000   0.8501938800000000  0.8555614400000000  0.3872928500000000   0.6612990900000000  0.4777718900000000  0.4460404800000000   0.0053675700000000  0.1498061200000000  0.3872928500000000   0.9946324300000000  0.8501938800000000  0.6127071500000000   0.1498061200000000  0.1444385600000000  0.6127071500000000   0.3387009100000000  0.5222281100000000  0.5539595200000000   0.1444385600000000  0.9946324300000000  0.3872928500000000   0.1835272100000000  0.6612990900000000  0.5539595200000000   0.5222281100000000  0.1835272100000000  0.4460404800000000   0.1444385600000000  0.1498061200000000  0.8872928500000000   0.4831394500000000  0.6720342400000000  0.7793738200000000   0.5222281100000000  0.3387009100000000  0.9460404800000000   0.5168605500000000  0.1888947800000000  0.7206261800000000   0.3279657600000000  0.8111052200000000  0.7793738200000000   0.6720342400000000  0.4831394500000000  0.7206261800000000   0.6612990900000000  0.1835272100000000  0.9460404800000000   0.8164727899999999  0.4777718900000000  0.9460404800000000   0.0053675700000000  0.8555614400000000  0.8872928500000000   0.8111052200000000  0.3279657600000000  0.7206261800000000   0.8501938800000000  0.9946324300000000  0.8872928500000000   0.1888947800000000  0.5168605500000000  0.7793738200000000vasp-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     1 0.000 0.000 0.000