# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d3dc0ea-c1c1-43ff-b29e-8227249ead32/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 BHO2 / P-43n (218) / materials id 721851](https://mdr.nims.go.jp/datasets/87fa1fe1-e55c-4b27-9394-852fa9cb1469)

## 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>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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/POSCAR-unitcell B H O   1.0     8.8527085400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8527085400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8527085400000001 B H O  24  24  48Direct   0.1910942300000000  0.5791077300000000  0.2828995100000000   0.4208922700000000  0.7171004900000000  0.1910942300000000   0.2828995100000000  0.8089057700000000  0.4208922700000000   0.8089057700000000  0.4208922700000000  0.2828995100000000   0.5791077300000000  0.2828995100000000  0.1910942300000000   0.7171004900000000  0.1910942300000000  0.4208922700000000   0.1910942300000000  0.4208922700000000  0.7171004900000000   0.4208922700000000  0.2828995100000000  0.8089057700000000   0.2828995100000000  0.1910942300000000  0.5791077300000000   0.8089057700000000  0.5791077300000000  0.7171004900000000   0.5791077300000000  0.7171004900000000  0.8089057700000000   0.7171004900000000  0.8089057700000000  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0.8230126500000000  0.0757615600000000  0.3550640800000000   0.0757615600000000  0.3550640800000000  0.8230126500000000   0.3550640800000000  0.1769873500000000  0.9242384400000000   0.1769873500000000  0.0757615600000000  0.6449359200000000   0.9242384400000000  0.6449359200000000  0.8230126500000000   0.6449359200000000  0.8230126500000000  0.9242384400000000   0.8230126500000000  0.9242384400000000  0.6449359200000000   0.5757615600000000  0.6769873500000000  0.1449359200000000   0.8550640800000000  0.5757615600000000  0.3230126500000000   0.6769873500000000  0.8550640800000000  0.4242384400000000   0.4242384400000000  0.6769873500000000  0.8550640800000000   0.1449359200000000  0.5757615600000000  0.6769873500000000   0.3230126500000000  0.8550640800000000  0.5757615600000000   0.5757615600000000  0.3230126500000000  0.8550640800000000   0.8550640800000000  0.4242384400000000  0.6769873500000000   0.6769873500000000  0.1449359200000000  0.5757615600000000   0.4242384400000000  0.3230126500000000  0.1449359200000000   0.1449359200000000  0.4242384400000000  0.3230126500000000   0.3230126500000000  0.1449359200000000  0.4242384400000000vasp-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