# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18b0d001-83fa-408f-b1db-84a8fcd545bb/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 TlPb8Br9O4 / P4/n (85) / materials id 560133](https://mdr.nims.go.jp/datasets/1c1ad2ac-869d-4c22-b302-ddc4c152e7f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</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 Tl Pb Br O   1.0    12.2457432799999992   -0.0000000200000000    0.0000000000000000     0.0000000200000000   12.2457432799999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1497901899999992 Tl Pb Br O   2  16  18   8Direct   0.0000000000000000  0.5000000000000000  0.6624527300000000   0.5000000000000000  0.0000000000000000  0.3375472700000000   0.5812826400000000  0.7335326099999999  0.8295106000000000   0.4434764600000000  0.3597307600000000  0.3525884500000000   0.9187173600000000  0.7664673900000000  0.1704894000000000   0.6402692400000001  0.4434764600000000  0.6474115499999999   0.3597307600000000  0.5565235399999999  0.6474115499999999   0.0565235400000000  0.1402692400000000  0.6474115499999999   0.0812826400000000  0.2335326100000000  0.1704894000000000   0.2335326100000000  0.9187173600000000  0.8295106000000000   0.8597307600000000  0.0565235400000000  0.3525884500000000   0.7335326099999999  0.4187173600000000  0.1704894000000000   0.4187173600000000  0.2664673900000000  0.8295106000000000   0.1402692400000000  0.9434764600000000  0.3525884500000000   0.5565235399999999  0.6402692400000001  0.3525884500000000   0.2664673900000000  0.5812826400000000  0.1704894000000000   0.9434764600000000  0.8597307600000000  0.6474115499999999   0.7664673900000000  0.0812826400000000  0.8295106000000000   0.1172299200000000  0.7098316900000000  0.8851244500000000   0.3827700800000000  0.7901683100000000  0.1148755500000000   0.7098316900000000  0.8827700800000000  0.1148755500000000   0.6818330100000001  0.8822465900000001  0.5965068600000001   0.8181669900000000  0.6177534099999999  0.4034931400000000   0.8822465900000001  0.3181669900000000  0.4034931400000000   0.6172299200000000  0.2098316900000000  0.1148755500000000   0.2901683100000000  0.1172299200000000  0.1148755500000000   0.3181669900000000  0.1177534100000000  0.5965068600000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2098316900000000  0.3827700800000000  0.8851244500000000   0.1818330100000000  0.3822465900000000  0.4034931400000000   0.7901683100000000  0.6172299200000000  0.8851244500000000   0.6177534099999999  0.1818330100000000  0.5965068600000001   0.1177534100000000  0.6818330100000001  0.4034931400000000   0.8827700800000000  0.2901683100000000  0.8851244500000000   0.3822465900000000  0.8181669900000000  0.5965068600000001   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.4536400400000000  0.3914230900000000  0.6298711400000000   0.3914230900000000  0.5463599600000000  0.3701288600000000   0.9536400400000000  0.8914230900000000  0.3701288600000000   0.8914230900000000  0.0463599600000000  0.6298711400000000   0.1085769100000000  0.9536400400000000  0.6298711400000000   0.6085769100000000  0.4536400400000000  0.3701288600000000   0.5463599600000000  0.6085769100000000  0.6298711400000000   0.0463599600000000  0.1085769100000000  0.3701288600000000vasp-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