# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8fb2ac4-0e95-4a2d-b7b0-918c785ed18e/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 Na2BHO3 / Pnma (62) / materials id 556125](https://mdr.nims.go.jp/datasets/ce02eff9-8c09-4788-98d9-9c45ee47a727)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  12</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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/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 Na B H O   1.0     8.5443633499999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.4884773899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8674837300000000 Na B H O   8   4   4  12Direct   0.5697705700000000  0.2500000000000000  0.1040215900000000   0.4302294300000000  0.7500000000000000  0.8959784100000000   0.8290882600000000  0.7500000000000000  0.9471471200000000   0.9302294300000000  0.7500000000000000  0.6040215900000000   0.3290882600000000  0.7500000000000000  0.5528528800000000   0.6709117400000000  0.2500000000000000  0.4471471200000000   0.1709117400000000  0.2500000000000000  0.0528528800000000   0.0697705700000000  0.2500000000000000  0.3959784100000000   0.6345560400000000  0.2500000000000000  0.7422686000000001   0.1345560400000000  0.2500000000000000  0.7577313999999999   0.3654439600000000  0.7500000000000000  0.2577314000000000   0.8654439600000000  0.7500000000000000  0.2422686000000000   0.3944087000000000  0.2500000000000000  0.7342219600000000   0.8944087000000001  0.2500000000000000  0.7657780400000000   0.1055913000000000  0.7500000000000000  0.2342219600000000   0.6055912999999999  0.7500000000000000  0.2657780400000000   0.5073503100000001  0.7500000000000000  0.3348378700000000   0.6285598500000000  0.2500000000000000  0.8804293599999999   0.4926496900000000  0.2500000000000000  0.6651621300000000   0.3714401500000000  0.7500000000000000  0.1195706400000000   0.7711295200000000  0.2500000000000000  0.6693229199999999   0.9926496900000000  0.2500000000000000  0.8348378700000000   0.2288704800000000  0.7500000000000000  0.3306770800000000   0.1285598500000000  0.2500000000000000  0.6195706400000001   0.7288704800000000  0.7500000000000000  0.1693229200000000   0.8714401500000000  0.7500000000000000  0.3804293600000000   0.0073503100000000  0.7500000000000000  0.1651621300000000   0.2711295200000000  0.2500000000000000  0.8306770800000001vasp-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     6     2 0.000 0.000 0.000