# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e7d8b5b-e794-440b-973a-3e58046f1875/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 / Pbcn (60) / materials id 771771](https://mdr.nims.go.jp/datasets/b1df509b-7190-4e44-a7c5-b29ee54ea05e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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    15.7442273700000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8844112900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2622210100000002 Ta Pb O   8   4  24Direct   0.6704797400000000  0.6767117700000000  0.6986752500000000   0.6704797400000000  0.3232882300000000  0.1986752500000000   0.8295202600000000  0.8232882300000000  0.1986752500000000   0.8295202600000000  0.1767117700000000  0.6986752500000000   0.1704797400000000  0.8232882300000000  0.3013247500000000   0.1704797400000000  0.1767117700000000  0.8013247500000000   0.3295202600000000  0.6767117700000000  0.8013247500000000   0.3295202600000000  0.3232882300000000  0.3013247500000000   0.5000000000000000  0.7838384200000000  0.2500000000000000   0.5000000000000000  0.2161615800000000  0.7500000000000000   0.0000000000000000  0.7161615800000001  0.7500000000000000   0.0000000000000000  0.2838384200000000  0.2500000000000000   0.5934996900000000  0.8922897900000000  0.6091397900000000   0.5934996900000000  0.1077102100000000  0.1091397900000000   0.6108370000000001  0.5710014400000001  0.9977954800000000   0.6108370000000001  0.4289985600000000  0.4977954800000000   0.7430134500000001  0.3584563500000000  0.8738177100000000   0.7430134500000001  0.6415436500000000  0.3738177100000000   0.7569865500000000  0.8584563500000000  0.8738177100000000   0.7569865500000000  0.1415436500000000  0.3738177100000000   0.8891630000000000  0.9289985600000000  0.4977954800000000   0.8891630000000000  0.0710014400000000  0.9977954800000000   0.9065003100000000  0.6077102100000000  0.1091397900000000   0.9065003100000000  0.3922897900000000  0.6091397900000000   0.0934996900000000  0.6077102100000000  0.3908602100000000   0.0934996900000000  0.3922897900000000  0.8908602100000000   0.1108370000000000  0.9289985600000000  0.0022045200000000   0.1108370000000000  0.0710014400000000  0.5022045200000000   0.2430134500000000  0.8584563500000000  0.6261822900000000   0.2430134500000000  0.1415436500000000  0.1261822900000000   0.2569865500000000  0.6415436500000000  0.1261822900000000   0.2569865500000000  0.3584563500000000  0.6261822900000000   0.3891630000000000  0.5710014400000001  0.5022045200000000   0.3891630000000000  0.4289985600000000  0.0022045200000000   0.4065003100000000  0.8922897900000000  0.8908602100000000   0.4065003100000000  0.1077102100000000  0.3908602100000000vasp-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     1     3     4 0.000 0.000 0.000