# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fd49e7f-72ac-42c6-b1dc-319124166a67/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 TePbO3 / P4_1 (76) / materials id 555021](https://mdr.nims.go.jp/datasets/8024394c-9b33-43d6-80da-4954b1119e0a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Te Pb O   1.0     5.3056368899999997    0.0000000100000000    0.0000000000000000    -0.0000000100000000    5.3056368899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8132324200000003 Te Pb O   4   4  12Direct   0.2533895000000000  0.2564914200000000  0.4868243000000000   0.2564914200000000  0.7466105000000001  0.2368243000000000   0.7466105000000001  0.7435085800000000  0.9868243000000000   0.7435085800000000  0.2533895000000000  0.7368243000000000   0.7498886499999999  0.2476670400000000  0.2531033300000000   0.2476670400000000  0.2501113500000000  0.0031033300000000   0.2501113500000000  0.7523329599999999  0.7531033300000000   0.7523329599999999  0.7498886499999999  0.5031033300000001   0.3996172300000000  0.0218976300000000  0.5894780300000000   0.5284530700000001  0.1136745800000000  0.8485017800000000   0.4715469300000000  0.8863254200000000  0.3485017800000000   0.1133643500000000  0.0643453500000000  0.1972925600000000   0.0643453500000000  0.8866356500000000  0.9472925600000000   0.0218976300000000  0.6003827700000000  0.3394780300000000   0.1136745800000000  0.4715469300000000  0.5985017800000000   0.8863254200000000  0.5284530700000001  0.0985017800000000   0.9781023700000000  0.3996172300000000  0.8394780300000000   0.6003827700000000  0.9781023700000000  0.0894780300000000   0.8866356500000000  0.9356546500000000  0.6972925600000000   0.9356546500000000  0.1133643500000000  0.4472925600000000vasp-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     4     4     2 0.000 0.000 0.000