# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/751d28b0-da6b-4d92-b099-0fcd3b282dd8/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 As2Pb2O5 / P2_1/c (14) / materials id 505465](https://mdr.nims.go.jp/datasets/30e05481-fce2-4e1c-ac07-0b6c4fa5c8d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  80</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 As O   1.0     8.5228338200000007    0.0000000000000000    0.0648246200000000     0.0000000000000000    5.6679698700000003    0.0000000000000000    -4.4320694700000001    0.0000000000000000   12.7987123599999997 Pb As O   8   8  20Direct   0.3592849200000000  0.6575312799999999  0.8799230200000000   0.6407150800000000  0.1575312800000000  0.6200769800000000   0.6407150800000000  0.3424687200000000  0.1200769800000000   0.3592849200000000  0.8424687200000001  0.3799230200000000   0.1469193000000000  0.3439744000000000  0.2009546100000000   0.8530807000000000  0.8439744000000000  0.2990453900000000   0.8530807000000000  0.6560256000000000  0.7990453900000000   0.1469193000000000  0.1560256000000000  0.7009546099999999   0.1127703100000000  0.1332554600000000  0.9390266000000000   0.8872296900000000  0.6332554600000000  0.5609734000000000   0.8872296900000000  0.8667445400000000  0.0609734000000000   0.1127703100000000  0.3667445400000000  0.4390266000000000   0.3850100500000000  0.8673858600000000  0.1299097800000000   0.6149899500000000  0.3673858600000000  0.3700902200000000   0.6149899500000000  0.1326141400000000  0.8700902200000000   0.3850100500000000  0.6326141400000000  0.6299097800000000   0.1480532800000000  0.3440273700000000  0.8532254500000001   0.8519467199999999  0.8440273700000001  0.6467745499999999   0.8519467199999999  0.6559726299999999  0.1467745500000000   0.1480532800000000  0.1559726300000000  0.3532254500000000   0.1204346400000000  0.8832439200000000  0.8611012800000000   0.8795653600000000  0.3832439200000000  0.6388987200000000   0.8795653600000000  0.1167560800000000  0.1388987200000000   0.1204346400000000  0.6167560800000000  0.3611012800000000   0.3237472800000000  0.1129661300000000  0.0332332900000000   0.6762527199999999  0.6129661300000000  0.4667667100000000   0.6762527199999999  0.8870338700000000  0.9667667100000000   0.3237472800000000  0.3870338700000000  0.5332332900000001   0.2535482300000000  0.9416358800000000  0.2041155800000000   0.7464517700000000  0.4416358800000000  0.2958844200000000   0.7464517700000000  0.0583641200000000  0.7958844200000000   0.2535482300000000  0.5583641200000000  0.7041155800000001   0.5697216899999999  0.0005906200000000  0.2042625200000000   0.4302783100000000  0.5005906200000000  0.2957374800000000   0.4302783100000000  0.9994093800000000  0.7957374800000000   0.5697216899999999  0.4994093800000000  0.7042625200000000vasp-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     2 0.000 0.000 0.000