# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32cc5837-4033-4c0e-9b50-fe20edfdcddd/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 SrBe2(BO3)2 / P2_1/c (14) / materials id 558981](https://mdr.nims.go.jp/datasets/7c797429-8ca5-4eef-aa52-f6d37c8270c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  24</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>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 Sr Be B O   1.0     9.2457843200000003    0.0000000000000000    0.0405985300000000     0.0000000000000000    4.4961075499999996    0.0000000000000000    -4.8867293199999997    0.0000000000000000   10.6608929200000002 Sr Be B O   4   8   8  24Direct   0.2713034600000000  0.4754596700000000  0.3438202600000000   0.2713034600000000  0.0245403300000000  0.8438202600000000   0.7286965400000001  0.5245403300000000  0.6561797400000000   0.7286965400000001  0.9754596700000000  0.1561797400000000   0.5905583100000000  0.4361256400000000  0.3073227100000000   0.4094416900000000  0.5638743600000000  0.6926772900000000   0.9216430900000000  0.4038959700000000  0.0480695300000000   0.0783569100000000  0.9038959700000000  0.4519304700000000   0.5905583100000000  0.0638743600000000  0.8073227100000000   0.0783569100000000  0.5961040300000000  0.9519304700000000   0.4094416900000000  0.9361256400000000  0.1926772900000000   0.9216430900000000  0.0961040300000000  0.5480695300000000   0.0956923000000000  0.5623511500000000  0.6451897100000000   0.6303826299999999  0.9043508200000000  0.4252454300000000   0.3696173700000000  0.0956491800000000  0.5747545700000001   0.9043077000000000  0.4376488500000000  0.3548102900000000   0.0956923000000000  0.9376488500000000  0.1451897100000000   0.6303826299999999  0.5956491800000000  0.9252454300000000   0.3696173700000000  0.4043508200000000  0.0747545700000000   0.9043077000000000  0.0623511500000000  0.8548102900000000   0.2521901200000000  0.0121508200000000  0.2119154200000000   0.4391784200000000  0.9221968000000000  0.6825543300000000   0.7478098799999999  0.9878491800000000  0.7880845800000000   0.2521901200000000  0.4878491800000000  0.7119154200000000   0.4391784200000000  0.5778032000000000  0.1825543300000000   0.0623636900000000  0.6588893400000000  0.0884615400000000   0.9769206000000000  0.1248963700000000  0.1406259100000000   0.0230794000000000  0.8751036300000000  0.8593740900000000   0.4239322100000000  0.1167679600000000  0.0782169700000000   0.9769206000000000  0.3751036300000000  0.6406259100000000   0.7474076500000000  0.4918746500000000  0.0333017700000000   0.9376363100000000  0.1588893400000000  0.4115384600000000   0.9376363100000000  0.3411106600000000  0.9115384600000001   0.2525923500000000  0.5081253500000000  0.9666982300000000   0.7474076500000000  0.0081253500000000  0.5333017700000000   0.5608215800000000  0.0778032000000000  0.3174456700000000   0.7478098799999999  0.5121508200000000  0.2880845800000000   0.5760677900000000  0.8832320400000000  0.9217830300000001   0.5608215800000000  0.4221968000000000  0.8174456700000000   0.0230794000000000  0.6248963700000000  0.3593740900000000   0.2525923500000000  0.9918746500000000  0.4666982300000000   0.4239322100000000  0.3832320400000000  0.5782169699999999   0.0623636900000000  0.8411106600000000  0.5884615399999999   0.5760677900000000  0.6167679600000000  0.4217830300000000vasp-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     4     2 0.000 0.000 0.000