# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/191c4275-1a69-424e-9c82-1950a1232b97/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 Sb2Pb2O7 / Ima2 (46) / materials id 633099](https://mdr.nims.go.jp/datasets/7091e43e-c516-4399-90c7-d27ff74e79d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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>  56</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 Sb Pb O   1.0    10.4745808000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8858893900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5123418099999997 Sb Pb O   8   8  28Direct   0.7500000000000000  0.7479076099999999  0.0111211900000000   0.2500000000000000  0.2520923900000000  0.0111211900000000   0.0000000000000000  0.5000000000000000  0.2589501400000000   0.0000000000000000  0.0000000000000000  0.7589501400000001   0.2500000000000000  0.2479076100000000  0.5111211900000000   0.7500000000000000  0.7520923900000001  0.5111211900000000   0.5000000000000000  0.0000000000000000  0.7589501400000001   0.5000000000000000  0.5000000000000000  0.2589501400000000   0.7500000000000000  0.2884250300000000  0.4964139800000000   0.2500000000000000  0.7115749700000000  0.4964139800000000   0.0000000000000000  0.5000000000000000  0.7705716600000000   0.0000000000000000  0.0000000000000000  0.2705716600000000   0.2500000000000000  0.7884250300000000  0.9964139800000000   0.7500000000000000  0.2115749700000000  0.9964139800000000   0.5000000000000000  0.0000000000000000  0.2705716600000000   0.5000000000000000  0.5000000000000000  0.7705716600000000   0.1210610500000000  0.4304690100000000  0.4607477400000000   0.8789389500000000  0.5695309900000001  0.4607477400000000   0.3789389500000000  0.4304690100000000  0.4607477400000000   0.6210610500000000  0.5695309900000001  0.4607477400000000   0.9100408300000000  0.2839087600000000  0.2650303100000000   0.0899591700000000  0.7160912400000000  0.2650303100000000   0.0899591700000000  0.7839087600000000  0.7650303100000000   0.9100408300000000  0.2160912400000000  0.7650303100000000   0.1161517500000000  0.4257009700000000  0.0571763500000000   0.8838482500000000  0.5742990299999999  0.0571763500000000   0.3838482500000000  0.4257009700000000  0.0571763500000000   0.6161517500000000  0.5742990299999999  0.0571763500000000   0.2500000000000000  0.3437276800000000  0.7603342600000000   0.7500000000000000  0.6562723200000000  0.7603342600000000   0.6210610500000000  0.9304690100000000  0.9607477400000000   0.3789389500000000  0.0695309900000000  0.9607477400000000   0.8789389500000000  0.9304690100000000  0.9607477400000000   0.1210610500000000  0.0695309900000000  0.9607477400000000   0.4100408300000000  0.7839087600000000  0.7650303100000000   0.5899591700000000  0.2160912400000000  0.7650303100000000   0.5899591700000000  0.2839087600000000  0.2650303100000000   0.4100408300000000  0.7160912400000000  0.2650303100000000   0.6161517500000000  0.9257009700000000  0.5571763500000000   0.3838482500000000  0.0742990300000000  0.5571763500000000   0.8838482500000000  0.9257009700000000  0.5571763500000000   0.1161517500000000  0.0742990300000000  0.5571763500000000   0.7500000000000000  0.8437276800000000  0.2603342600000000   0.2500000000000000  0.1562723200000000  0.2603342600000000vasp-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     3 0.000 0.000 0.000