# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4768104-280c-4c4b-8256-c510c6a6f6f7/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 H2Pb3O4 / P-42_1c (114) / materials id 28475](https://mdr.nims.go.jp/datasets/5289d250-8944-46d6-b9a3-e7fc5458a720)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_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 H O Pb   1.0     8.0011641400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0011641400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1629334000000000 H O Pb   8  16  12Direct   0.1739565500000000  0.6676930599999999  0.7447591600000000   0.8260434500000000  0.3323069400000000  0.7447591600000000   0.1676930600000000  0.6739565500000000  0.2447591600000000   0.3323069400000000  0.1739565500000000  0.2552408400000000   0.6676930599999999  0.8260434500000000  0.2552408400000000   0.6739565500000000  0.8323069400000001  0.7552408400000000   0.3260434500000000  0.1676930600000000  0.7552408400000000   0.8323069400000001  0.3260434500000000  0.2447591600000000   0.0853589600000000  0.7999618400000000  0.8683230399999999   0.9146410400000000  0.2000381600000000  0.8683230399999999   0.2999618400000000  0.5853589600000000  0.3683230400000000   0.2000381600000000  0.0853589600000000  0.1316769600000000   0.8912514499999999  0.2528904000000000  0.1708484000000000   0.2528904000000000  0.1087485500000000  0.8291516000000000   0.7471095999999999  0.8912514499999999  0.8291516000000000   0.6087485500000001  0.7528904000000000  0.3291516000000000   0.3912514500000000  0.2471096000000000  0.3291516000000000   0.1087485500000000  0.7471095999999999  0.1708484000000000   0.7528904000000000  0.3912514500000000  0.6708484000000000   0.2471096000000000  0.6087485500000001  0.6708484000000000   0.7000381600000001  0.4146410400000000  0.3683230400000000   0.4146410400000000  0.2999618400000000  0.6316769600000001   0.5853589600000000  0.7000381600000001  0.6316769600000001   0.7999618400000000  0.9146410400000000  0.1316769600000000   0.5000000000000000  0.5000000000000000  0.7838319400000000   0.5000000000000000  0.5000000000000000  0.2161680600000000   0.0000000000000000  0.0000000000000000  0.7161680600000000   0.0000000000000000  0.0000000000000000  0.2838319400000000   0.3756610000000000  0.8050600900000000  0.5019301700000001   0.6243390000000000  0.1949399100000000  0.5019301700000001   0.3050600900000000  0.8756610000000000  0.0019301700000000   0.1949399100000000  0.3756610000000000  0.4980698300000000   0.8050600900000000  0.6243390000000000  0.4980698300000000   0.8756610000000000  0.6949399100000000  0.9980698300000000   0.1243390000000000  0.3050600900000000  0.9980698300000000   0.6949399100000000  0.1243390000000000  0.0019301700000000vasp-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