# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71304a8e-f857-46bf-8b26-30c61718fc51/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 HoBiO3 / R-3 (148) / materials id 754300](https://mdr.nims.go.jp/datasets/97665857-40f6-487d-a441-7ad4201add6e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</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 Ho Bi O   1.0     5.9472763000000004    0.0000000000000000    0.0000000000000000    -2.9736381399999998    5.1504923600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7222179999999998 Ho Bi O   6   6  18Direct   0.6666666700000000  0.3333333300000000  0.1925696700000000   0.0000000000000000  0.0000000000000000  0.1407636600000000   0.3333333300000000  0.6666666700000000  0.5259030000000000   0.6666666700000000  0.3333333300000000  0.4740970000000000   0.0000000000000000  0.0000000000000000  0.8592363400000000   0.3333333300000000  0.6666666700000000  0.8074303300000000   0.3333333300000000  0.6666666700000000  0.3066070200000000   0.3333333300000000  0.6666666700000000  0.0267263200000000   0.0000000000000000  0.0000000000000000  0.6399403500000000   0.0000000000000000  0.0000000000000000  0.3600596500000000   0.6666666700000000  0.3333333300000000  0.9732736800000000   0.6666666700000000  0.3333333300000000  0.6933929800000000   0.2925000000000000  0.2560857200000000  0.2516023200000000   0.7030809499999999  0.6258333300000001  0.0817310200000000   0.9227523800000000  0.2969190500000000  0.0817310200000000   0.7439142800000000  0.0364142800000000  0.2516023200000000   0.9635857200000000  0.7075000000000000  0.2516023200000000   0.3741666700000000  0.0772476200000000  0.0817310200000000   0.9591666599999999  0.5894190500000001  0.5849356500000000   0.3697476100000000  0.9591666599999999  0.4150643500000000   0.5894190500000001  0.6302523900000000  0.4150643500000000   0.4105809500000000  0.3697476100000000  0.5849356500000000   0.6302523900000000  0.0408333400000000  0.5849356500000000   0.0408333400000000  0.4105809500000000  0.4150643500000000   0.6258333300000001  0.9227523800000000  0.9182689800000000   0.0364142800000000  0.2925000000000000  0.7483976800000001   0.2560857200000000  0.9635857200000000  0.7483976800000001   0.0772476200000000  0.7030809499999999  0.9182689800000000   0.2969190500000000  0.3741666700000000  0.9182689800000000   0.7075000000000000  0.7439142800000000  0.7483976800000001vasp-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     4     4     1 0.000 0.000 0.000