# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/953c43ba-5551-4ca7-8082-a1a76e3791d2/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 Li4Be3P3BrO12 / P-43n (218) / materials id 554560](https://mdr.nims.go.jp/datasets/a8f8f819-064a-4bff-8cd9-c78572a24296)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 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>    <rc><c>   2</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</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 = 648.744200     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 Li Be P Br O   1.0     8.0744913900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0744913900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0744913900000004 Li Be P Br O   8   6   6   2  24Direct   0.8181946900000000  0.8181946900000000  0.1818053100000000   0.6818053100000000  0.6818053100000000  0.6818053100000000   0.6818053100000000  0.3181946900000000  0.3181946900000000   0.1818053100000000  0.8181946900000000  0.8181946900000000   0.8181946900000000  0.1818053100000000  0.8181946900000000   0.3181946900000000  0.3181946900000000  0.6818053100000000   0.1818053100000000  0.1818053100000000  0.1818053100000000   0.3181946900000000  0.6818053100000000  0.3181946900000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0823778600000000  0.3559116100000000  0.6363299800000000   0.8559116099999999  0.4176221400000000  0.8636700200000000   0.1363299800000000  0.1440883900000000  0.4176221400000000   0.5823778600000000  0.1363299800000000  0.8559116099999999   0.6363299800000000  0.9176221400000000  0.6440883900000001   0.9176221400000000  0.3559116100000000  0.3636700200000000   0.8636700200000000  0.1440883900000000  0.5823778600000000   0.4176221400000000  0.1363299800000000  0.1440883900000000   0.3559116100000000  0.3636700200000000  0.9176221400000000   0.3559116100000000  0.6363299800000000  0.0823778600000000   0.3636700200000000  0.9176221400000000  0.3559116100000000   0.4176221400000000  0.8636700200000000  0.8559116099999999   0.1440883900000000  0.4176221400000000  0.1363299800000000   0.0823778600000000  0.6440883900000001  0.3636700200000000   0.8636700200000000  0.8559116099999999  0.4176221400000000   0.6440883900000001  0.3636700200000000  0.0823778600000000   0.3636700200000000  0.0823778600000000  0.6440883900000001   0.1363299800000000  0.8559116099999999  0.5823778600000000   0.5823778600000000  0.8636700200000000  0.1440883900000000   0.6363299800000000  0.0823778600000000  0.3559116100000000   0.6440883900000001  0.6363299800000000  0.9176221400000000   0.9176221400000000  0.6440883900000001  0.6363299800000000   0.8559116099999999  0.5823778600000000  0.1363299800000000   0.1440883900000000  0.5823778600000000  0.8636700200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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