# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47ade5f1-f4d4-4600-97b7-dba73d59de41/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 Pb3SeO5 / Cmc2_1 (36) / materials id 510293](https://mdr.nims.go.jp/datasets/d2efa127-8b8f-4ab3-9e41-6ae2a2ededca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Se O   1.0    10.5828216099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6927054800000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7453857299999997 Pb Se O  12   4  20Direct   0.5000000000000000  0.3823373800000000  0.1888304200000000   0.5000000000000000  0.6176626199999999  0.6888304199999999   0.7530823500000000  0.1136733800000000  0.1876226000000000   0.2469176500000000  0.8863266200000000  0.6876226000000000   0.2469176500000000  0.1136733800000000  0.1876226000000000   0.7530823500000000  0.8863266200000000  0.6876226000000000   0.0000000000000000  0.8823373800000001  0.1888304200000000   0.0000000000000000  0.1176626200000000  0.6888304199999999   0.2530823500000000  0.6136733800000000  0.1876226000000000   0.7469176500000000  0.3863266200000000  0.6876226000000000   0.7469176500000000  0.6136733800000000  0.1876226000000000   0.2530823500000000  0.3863266200000000  0.6876226000000000   0.5000000000000000  0.8738854600000000  0.1374089600000000   0.5000000000000000  0.1261145400000000  0.6374089600000000   0.0000000000000000  0.3738854600000000  0.1374089600000000   0.0000000000000000  0.6261145400000000  0.6374089600000000   0.8667670199999999  0.9974029900000000  0.9506391000000000   0.1332329800000000  0.0025970100000000  0.4506391000000000   0.1332329800000000  0.9974029900000000  0.9506391000000000   0.8667670199999999  0.0025970100000000  0.4506391000000000   0.5000000000000000  0.7207568200000001  0.2241805000000000   0.5000000000000000  0.2792431800000000  0.7241805000000000   0.3709428200000000  0.9325687900000000  0.2880283500000000   0.6290571800000000  0.0674312100000000  0.7880283500000000   0.6290571800000000  0.9325687900000000  0.2880283500000000   0.3709428200000000  0.0674312100000000  0.7880283500000000   0.3667670200000000  0.4974029900000000  0.9506391000000000   0.6332329800000001  0.5025970100000000  0.4506391000000000   0.6332329800000001  0.4974029900000000  0.9506391000000000   0.3667670200000000  0.5025970100000000  0.4506391000000000   0.0000000000000000  0.2207568200000000  0.2241805000000000   0.0000000000000000  0.7792431800000000  0.7241805000000000   0.8709428200000000  0.4325687900000000  0.2880283500000000   0.1290571800000000  0.5674312100000001  0.7880283500000000   0.1290571800000000  0.4325687900000000  0.2880283500000000   0.8709428200000000  0.5674312100000001  0.7880283500000000vasp-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     3 0.000 0.000 0.000