# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da690a4d-aa63-4403-b6d9-196d6ba6e00d/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 P2Pb3O8 / C2/c (15) / materials id 542152](https://mdr.nims.go.jp/datasets/647d55ff-631b-40cd-bf11-7919f7dde0af)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 Pb P O   1.0    13.7307030599999997    0.0000000000000000   -0.0573420600000000     0.0000000000000000    5.8051254400000003    0.0000000000000000    -1.9461844699999999    0.0000000000000000    9.0992343499999997 Pb P O  12   8  32Direct   0.0000000000000000  0.3008853400000000  0.2500000000000000   0.0000000000000000  0.6991146600000000  0.7500000000000000   0.3163966700000000  0.3206452100000000  0.3479688800000000   0.1836033300000000  0.8206452100000000  0.1520311200000000   0.1836033300000000  0.1793547900000000  0.6520311200000000   0.3163966700000000  0.6793547900000000  0.8479688800000000   0.5000000000000000  0.8008853400000000  0.2500000000000000   0.5000000000000000  0.1991146600000000  0.7500000000000000   0.8163966700000000  0.8206452100000000  0.3479688800000000   0.6836033300000000  0.3206452100000000  0.1520311200000000   0.6836033300000000  0.6793547900000000  0.6520311200000000   0.8163966700000000  0.1793547900000000  0.8479688800000000   0.1014724800000000  0.7499118100000000  0.4463395500000000   0.3985275200000000  0.2499118100000000  0.0536604500000000   0.3985275200000000  0.7500881900000000  0.5536604500000000   0.1014724800000000  0.2500881900000000  0.9463395500000000   0.6014724800000000  0.2499118100000000  0.4463395500000000   0.8985275200000000  0.7499118100000000  0.0536604500000000   0.8985275200000000  0.2500881900000000  0.5536604500000000   0.6014724800000000  0.7500881900000000  0.9463395500000000   0.4872652000000000  0.2224823900000000  0.4201507700000000   0.0127348000000000  0.7224823899999999  0.0798492300000000   0.0127348000000000  0.2775176100000000  0.5798492300000000   0.4872652000000000  0.7775176100000000  0.9201507700000000   0.1467945000000000  0.5373661700000000  0.3836283200000000   0.3532055000000000  0.0373661700000000  0.1163716800000000   0.3532055000000000  0.9626338300000000  0.6163716800000000   0.1467945000000000  0.4626338300000000  0.8836283200000000   0.1313244700000000  0.9718398300000000  0.3701869100000000   0.3686755300000000  0.4718398300000000  0.1298130900000000   0.3686755300000000  0.5281601700000000  0.6298130900000001   0.1313244700000000  0.0281601700000000  0.8701869100000000   0.1440308800000000  0.7769376700000000  0.6152032599999999   0.3559691200000000  0.2769376700000000  0.8847967400000000   0.3559691200000000  0.7230623300000000  0.3847967400000000   0.1440308800000000  0.2230623300000000  0.1152032600000000   0.9872652000000000  0.7224823899999999  0.4201507700000000   0.5127348000000000  0.2224823900000000  0.0798492300000000   0.5127348000000000  0.7775176100000000  0.5798492300000000   0.9872652000000000  0.2775176100000000  0.9201507700000000   0.6467944999999999  0.0373661700000000  0.3836283200000000   0.8532055000000001  0.5373661700000000  0.1163716800000000   0.8532055000000001  0.4626338300000000  0.6163716800000000   0.6467944999999999  0.9626338300000000  0.8836283200000000   0.6313244700000000  0.4718398300000000  0.3701869100000000   0.8686755300000000  0.9718398300000000  0.1298130900000000   0.8686755300000000  0.0281601700000000  0.6298130900000001   0.6313244700000000  0.5281601700000000  0.8701869100000000   0.6440308800000000  0.2769376700000000  0.6152032599999999   0.8559691200000000  0.7769376700000000  0.8847967400000000   0.8559691200000000  0.2230623300000000  0.3847967400000000   0.6440308800000000  0.7230623300000000  0.1152032600000000vasp-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     2 0.000 0.000 0.000