# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/811a5203-9342-4772-89ef-aa42ac603f8a/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 Be2TlF5 / C2/c (15) / materials id 27187](https://mdr.nims.go.jp/datasets/abcee09d-c4ad-466c-87d2-f231c94d8b58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 F Tl   1.0     8.0432377699999993    0.0000000000000000   -0.0110413000000000     0.0000000000000000    4.6363462100000001    0.0000000000000000    -0.2966866700000000    0.0000000000000000   12.2861407600000003 Be F Tl   8  20   4Direct   0.3324821900000000  0.9776091000000000  0.2969168900000000   0.1675178100000000  0.4776091000000000  0.2030831100000000   0.1675178100000000  0.5223909000000000  0.7030831100000000   0.3324821900000000  0.0223909000000000  0.7969168900000000   0.8324821900000000  0.4776091000000000  0.2969168900000000   0.6675178100000000  0.9776091000000000  0.2030831100000000   0.6675178100000000  0.0223909000000000  0.7030831100000000   0.8324821900000000  0.5223909000000000  0.7969168900000000   0.0000000000000000  0.5896586600000000  0.2500000000000000   0.1885271000000000  0.8464840200000000  0.7389056100000000   0.1885271000000000  0.1535159800000000  0.2389056100000000   0.3114729000000000  0.6535159800000000  0.2610943900000000   0.3114729000000000  0.3464840200000000  0.7610943900000000   0.3299774500000000  0.9943170400000000  0.9192516800000000   0.1700225500000000  0.4943170400000000  0.5807483200000000   0.1700225500000000  0.5056829600000000  0.0807483200000000   0.3299774500000000  0.0056829600000000  0.4192516800000000   0.5000000000000000  0.9103413400000000  0.7500000000000000   0.5000000000000000  0.0896586600000000  0.2500000000000000   0.6885270999999999  0.3464840200000000  0.7389056100000000   0.6885270999999999  0.6535159800000000  0.2389056100000000   0.8114729000000001  0.1535159800000000  0.2610943900000000   0.8114729000000001  0.8464840200000000  0.7610943900000000   0.8299774500000000  0.4943170400000000  0.9192516800000000   0.6700225500000000  0.9943170400000000  0.5807483200000000   0.6700225500000000  0.0056829600000000  0.0807483200000000   0.8299774500000000  0.5056829600000000  0.4192516800000000   0.0000000000000000  0.4103413400000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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