# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6512cdc-44d8-48c2-b2d5-fc5efced7975/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 B6P / R-3m (166) / materials id 28395](https://mdr.nims.go.jp/datasets/580b4064-2b94-424a-b710-ae8616085271)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 P   1.0     5.9721928699999998    0.0000000000000000    0.0000000000000000    -2.9860964399999999    5.1720707399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7958924399999994 B P  36   6Direct   0.1554927800000000  0.8445072200000000  0.0284026500000000   0.1554927800000000  0.3109855600000000  0.0284026500000000   0.6890144400000000  0.8445072200000000  0.0284026500000000   0.9776522300000000  0.4888261100000000  0.3049306900000000   0.5111738900000000  0.4888261100000000  0.3049306900000000   0.5111738900000000  0.0223477700000000  0.3049306900000000   0.2290240500000000  0.7709759500000000  0.7842311100000000   0.2290240500000000  0.4580481100000000  0.7842311100000000   0.5419518900000000  0.7709759500000000  0.7842311100000000   0.1247147700000000  0.5623573900000001  0.5491022300000000   0.4376426100000000  0.5623573900000001  0.5491022300000000   0.4376426100000000  0.8752852300000000  0.5491022300000000   0.8221594400000000  0.1778405600000000  0.3617359800000000   0.8221594400000000  0.6443188900000000  0.3617359800000000   0.3556811100000000  0.1778405600000000  0.3617359800000000   0.6443188900000000  0.8221594400000000  0.6382640200000000   0.1778405600000000  0.8221594400000000  0.6382640200000000   0.1778405600000000  0.3556811100000000  0.6382640200000000   0.8956907199999999  0.1043092800000000  0.1175644400000000   0.8956907199999999  0.7913814400000000  0.1175644400000000   0.2086185600000000  0.1043092800000000  0.1175644400000000   0.7913814400000000  0.8956907199999999  0.8824355600000000   0.1043092800000000  0.8956907199999999  0.8824355600000000   0.1043092800000000  0.2086185600000000  0.8824355600000000   0.4888261100000000  0.5111738900000000  0.6950693100000001   0.4888261100000000  0.9776522300000000  0.6950693100000001   0.0223477700000000  0.5111738900000000  0.6950693100000001   0.3109855600000000  0.1554927800000000  0.9715973500000000   0.8445072200000000  0.1554927800000000  0.9715973500000000   0.8445072200000000  0.6890144400000000  0.9715973500000000   0.5623573900000001  0.4376426100000000  0.4508977700000000   0.5623573900000001  0.1247147700000000  0.4508977700000000   0.8752852300000000  0.4376426100000000  0.4508977700000000   0.4580481100000000  0.2290240500000000  0.2157688900000000   0.7709759500000000  0.2290240500000000  0.2157688900000000   0.7709759500000000  0.5419518900000000  0.2157688900000000   0.3333333300000000  0.6666666700000000  0.0718036700000000   0.3333333300000000  0.6666666700000000  0.2615296700000000   0.0000000000000000  0.0000000000000000  0.4051370000000000   0.0000000000000000  0.0000000000000000  0.5948629999999999   0.6666666700000000  0.3333333300000000  0.7384703300000000   0.6666666700000000  0.3333333300000000  0.9281963300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2 0.000 0.000 0.000