# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de73301e-8227-478b-8e86-9bc88aef9bf9/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 Al5BO9 / Cmc2_1 (36) / materials id 3281](https://mdr.nims.go.jp/datasets/f4d375a7-5edf-4ca6-9034-416e6d299394)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 O Al   1.0     5.7092505600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.0166817199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7118855000000002 B O Al   4  36  20Direct   0.5000000000000000  0.5150411100000001  0.7226933600000001   0.0000000000000000  0.9849588900000000  0.2226933600000000   0.0000000000000000  0.0150411100000000  0.7226933600000001   0.5000000000000000  0.4849588900000000  0.2226933600000000   0.0000000000000000  0.8085218900000000  0.4356063000000000   0.5000000000000000  0.5467315200000000  0.0933641800000000   0.0000000000000000  0.9532684800000000  0.5933641800000000   0.0000000000000000  0.5456058200000000  0.0736708200000000   0.5000000000000000  0.9543941800000000  0.5736708200000000   0.5000000000000000  0.8317732600000000  0.3656105200000000   0.0000000000000000  0.6682267399999999  0.8656105199999999   0.7901911500000001  0.9525407900000000  0.2872544000000000   0.5000000000000000  0.6914781100000000  0.9356063000000000   0.5000000000000000  0.8528367700000000  0.0358381200000000   0.2901911500000000  0.5474592100000000  0.7872544000000000   0.2098088500000000  0.9525407900000000  0.2872544000000000   0.7098088499999999  0.5474592100000000  0.7872544000000000   0.2573035500000000  0.8095768400000000  0.6987512400000000   0.7573035500000000  0.6904231599999999  0.1987512400000000   0.2426964500000000  0.6904231599999999  0.1987512400000000   0.7426964500000000  0.8095768400000000  0.6987512400000000   0.0000000000000000  0.6471632300000000  0.5358381200000000   0.5000000000000000  0.3085218900000000  0.4356063000000000   0.0000000000000000  0.0467315200000000  0.0933641800000000   0.5000000000000000  0.4532684800000000  0.5933641800000000   0.5000000000000000  0.0456058200000000  0.0736708200000000   0.0000000000000000  0.4543941800000000  0.5736708200000000   0.0000000000000000  0.3317732600000000  0.3656105200000000   0.5000000000000000  0.1682267400000000  0.8656105199999999   0.2901911500000000  0.4525407900000000  0.2872544000000000   0.0000000000000000  0.1914781100000000  0.9356063000000000   0.0000000000000000  0.3528367700000000  0.0358381200000000   0.7901911500000001  0.0474592100000000  0.7872544000000000   0.7098088499999999  0.4525407900000000  0.2872544000000000   0.2098088500000000  0.0474592100000000  0.7872544000000000   0.7573035500000000  0.3095768400000000  0.6987512400000000   0.2573035500000000  0.1904231600000000  0.1987512400000000   0.7426964500000000  0.1904231600000000  0.1987512400000000   0.2426964500000000  0.3095768400000000  0.6987512400000000   0.5000000000000000  0.1471632300000000  0.5358381200000000   0.2518375700000000  0.8843145100000001  0.4997156900000000   0.0000000000000000  0.7026006800000000  0.3323140300000000   0.5000000000000000  0.7973993200000000  0.8323140300000000   0.5000000000000000  0.9433258900000000  0.1864342600000000   0.0000000000000000  0.5566741100000000  0.6864342600000000   0.5000000000000000  0.7555921100000000  0.1818257400000000   0.0000000000000000  0.7444078900000000  0.6818257400000001   0.7518375700000000  0.6156854899999999  0.9997156900000000   0.7481624300000000  0.8843145100000001  0.4997156900000000   0.2481624300000000  0.6156854899999999  0.9997156900000000   0.7518375700000000  0.3843145100000000  0.4997156900000000   0.5000000000000000  0.2026006800000000  0.3323140300000000   0.0000000000000000  0.2973993200000000  0.8323140300000000   0.0000000000000000  0.4433258900000000  0.1864342600000000   0.5000000000000000  0.0566741100000000  0.6864342600000000   0.0000000000000000  0.2555921100000000  0.1818257400000000   0.5000000000000000  0.2444078900000000  0.6818257400000001   0.2518375700000000  0.1156854900000000  0.9997156900000000   0.2481624300000000  0.3843145100000000  0.4997156900000000   0.7481624300000000  0.1156854900000000  0.9997156900000000vasp-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     3     1     3 0.000 0.000 0.000