# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b20531f-cd54-4816-9f87-2b543055779e/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 Ta2PbO6 / Pnma (62) / materials id 771957](https://mdr.nims.go.jp/datasets/9fc06609-1fc1-4ecd-b321-0bc9179bea62)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  96</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 Ta Pb O   1.0    11.0715234700000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6463171100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6652996900000003 Ta Pb O   8   4  24Direct   0.1424642100000000  0.4966337400000000  0.9628052200000000   0.1424642100000000  0.0033662600000000  0.9628052200000000   0.3575357900000000  0.9966337400000000  0.4628052200000000   0.3575357900000000  0.5033662600000000  0.4628052200000000   0.6424642100000000  0.4966337400000000  0.5371947800000000   0.6424642100000000  0.0033662600000000  0.5371947800000000   0.8575357900000000  0.9966337400000000  0.0371947800000000   0.8575357900000000  0.5033662600000000  0.0371947800000000   0.0382112600000000  0.7500000000000000  0.4618746200000000   0.4617887400000000  0.2500000000000000  0.9618746200000000   0.5382112600000000  0.7500000000000000  0.0381253800000000   0.9617887400000000  0.2500000000000000  0.5381253800000000   0.0223343500000000  0.4642311500000000  0.2161993900000000   0.0223343500000000  0.0357688500000000  0.2161993900000000   0.1305042800000000  0.2500000000000000  0.8628858200000000   0.1465972700000000  0.7500000000000000  0.0322458100000000   0.2159242100000000  0.9512463799999999  0.6472929000000001   0.2159242100000000  0.5487536200000001  0.6472929000000001   0.2840757900000000  0.0487536200000000  0.1472929000000000   0.2840757900000000  0.4512463800000000  0.1472929000000000   0.3534027300000000  0.2500000000000000  0.5322458100000000   0.3694957200000000  0.7500000000000000  0.3628858200000000   0.4776656500000000  0.9642311500000000  0.7161993900000000   0.4776656500000000  0.5357688500000000  0.7161993900000000   0.5223343499999999  0.4642311500000000  0.2838006100000000   0.5223343499999999  0.0357688500000000  0.2838006100000000   0.6305042800000000  0.2500000000000000  0.6371141800000000   0.6465972700000000  0.7500000000000000  0.4677541900000000   0.7159242100000001  0.9512463799999999  0.8527070999999999   0.7159242100000001  0.5487536200000001  0.8527070999999999   0.7840757899999999  0.4512463800000000  0.3527071000000000   0.7840757899999999  0.0487536200000000  0.3527071000000000   0.8534027300000000  0.2500000000000000  0.9677541900000000   0.8694957200000000  0.7500000000000000  0.1371141800000000   0.9776656500000001  0.9642311500000000  0.7838006100000000   0.9776656500000001  0.5357688500000000  0.7838006100000000vasp-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     3     3 0.000 0.000 0.000