# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd94b85c-7b2a-4292-b39d-f4265da84af0/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 Be3Al2(SiO3)6 / P6/mcc (192) / materials id 6030](https://mdr.nims.go.jp/datasets/35f01e2b-4b8d-4728-8958-d339ac096e8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 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>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Be O Al Si   1.0     9.2448499099999992    0.0000000000000000    0.0000000000000000    -4.6224249500000001    8.0062748700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2532853399999997 Be O Al Si   6  36   4  12Direct   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2367436600000000  0.9261655000000000  0.5000000000000000   0.9261655000000000  0.6894218400000001  0.5000000000000000   0.0738345000000000  0.3105781600000000  0.5000000000000000   0.6894218400000001  0.7632563400000000  0.5000000000000000   0.9261655000000000  0.2367436600000000  0.0000000000000000   0.7632563400000000  0.0738345000000000  0.5000000000000000   0.3105781600000000  0.2367436600000000  0.5000000000000000   0.2367436600000000  0.3105781600000000  0.0000000000000000   0.6894218400000001  0.9261655000000000  0.0000000000000000   0.3105781600000000  0.0738345000000000  0.0000000000000000   0.7632563400000000  0.6894218400000001  0.0000000000000000   0.0738345000000000  0.7632563400000000  0.0000000000000000   0.8546266300000001  0.3541795400000000  0.3541628200000000   0.4995529000000000  0.1453733700000000  0.3541628200000000   0.6458204599999999  0.5004470999999999  0.3541628200000000   0.3541795400000000  0.4995529000000000  0.3541628200000000   0.3541795400000000  0.8546266300000001  0.8541628200000000   0.8546266300000001  0.5004470999999999  0.8541628200000000   0.4995529000000000  0.3541795400000000  0.8541628200000000   0.5004470999999999  0.6458204599999999  0.8541628200000000   0.1453733700000000  0.4995529000000000  0.8541628200000000   0.4995529000000000  0.1453733700000000  0.6458371800000000   0.8546266300000001  0.3541795400000000  0.6458371800000000   0.6458204599999999  0.1453733700000000  0.8541628200000000   0.6458204599999999  0.5004470999999999  0.6458371800000000   0.3541795400000000  0.4995529000000000  0.6458371800000000   0.5004470999999999  0.8546266300000001  0.6458371800000000   0.1453733700000000  0.6458204599999999  0.6458371800000000   0.6458204599999999  0.1453733700000000  0.1458371800000000   0.1453733700000000  0.4995529000000000  0.1458371800000000   0.5004470999999999  0.6458204599999999  0.1458371800000000   0.4995529000000000  0.3541795400000000  0.1458371800000000   0.8546266300000001  0.5004470999999999  0.1458371800000000   0.5004470999999999  0.8546266300000001  0.3541628200000000   0.1453733700000000  0.6458204599999999  0.3541628200000000   0.3541795400000000  0.8546266300000001  0.1458371800000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.7272268300000000  0.1158746200000000  0.0000000000000000   0.8841253800000000  0.2727731700000000  0.5000000000000000   0.3886477800000000  0.1158746200000000  0.5000000000000000   0.1158746200000000  0.3886477800000000  0.0000000000000000   0.6113522200000000  0.7272268300000000  0.0000000000000000   0.3886477800000000  0.2727731700000000  0.0000000000000000   0.8841253800000000  0.6113522200000000  0.0000000000000000   0.2727731700000000  0.8841253800000000  0.0000000000000000   0.7272268300000000  0.6113522200000000  0.5000000000000000   0.2727731700000000  0.3886477800000000  0.5000000000000000   0.6113522200000000  0.8841253800000000  0.5000000000000000   0.1158746200000000  0.7272268300000000  0.5000000000000000vasp-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     2     2 0.000 0.000 0.000