# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45831cf9-199c-4c0a-bda3-2380f5c626e2/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 HfB2O5 / P2_1/c (14) / materials id 559617](https://mdr.nims.go.jp/datasets/89c01544-3734-4efe-a1d9-75ddf49ce8a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</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 Hf B O   1.0     4.3686293999999997    0.0000000000000000    0.0025171100000000     0.0000000000000000    6.8847475899999999    0.0000000000000000    -0.1013930800000000    0.0000000000000000    8.9576980899999992 Hf B O   4   8  20Direct   0.0007078600000000  0.1119588900000000  0.6706057300000000   0.9992921400000000  0.8880411100000000  0.3293942700000000   0.0007078600000000  0.3880411100000000  0.1706057300000000   0.9992921400000000  0.6119588899999999  0.8293942700000000   0.4639202900000000  0.4128114200000000  0.6672004400000000   0.5360797100000000  0.5871885800000001  0.3327995600000000   0.5360797100000000  0.9128114200000000  0.8327995600000000   0.5266575900000000  0.2716972600000000  0.9237669800000000   0.4639202900000000  0.0871885800000000  0.1672004400000000   0.4733424100000000  0.7283027399999999  0.0762330200000000   0.5266575900000000  0.2283027400000000  0.4237669800000000   0.4733424100000000  0.7716972600000001  0.5762330200000000   0.3286716700000000  0.8945077900000000  0.1510682400000000   0.7696480800000001  0.4041543000000000  0.9683713200000000   0.3286716700000000  0.6054922100000000  0.6510682400000001   0.6980527200000000  0.8450492500000000  0.6914033900000001   0.2303519200000000  0.9041543000000000  0.5316286800000001   0.2110988800000000  0.9091677800000000  0.8199396800000001   0.3456834900000000  0.2773041200000000  0.5554249400000000   0.6713283299999999  0.1054922100000000  0.8489317600000000   0.6713283299999999  0.3945077900000000  0.3489317600000000   0.3456834900000000  0.2226958800000000  0.0554249400000000   0.7889011200000000  0.0908322200000000  0.1800603200000000   0.7889011200000000  0.4091677800000000  0.6800603199999999   0.6543165100000000  0.7226958800000001  0.4445750600000000   0.3019472800000000  0.3450492500000000  0.8085966099999999   0.3019472800000000  0.1549507500000000  0.3085966100000000   0.6980527200000000  0.6549507500000000  0.1914033900000000   0.7696480800000001  0.0958457000000000  0.4683713200000000   0.6543165100000000  0.7773041199999999  0.9445750600000000   0.2110988800000000  0.5908322200000000  0.3199396800000000   0.2303519200000000  0.5958456999999999  0.0316286800000000vasp-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     5     3     2 0.000 0.000 0.000