# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1ff867c-dcf2-49bb-b1cd-ed185e94b470/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 Pb3I2(Cl2O3)2 / C2/c (15) / materials id 974035](https://mdr.nims.go.jp/datasets/36c4fa53-085a-414e-adbf-cafe93d5f8ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 I Cl O   1.0    15.3078102200000004    0.0000000000000000   -0.0757298800000000     0.0000000000000000    7.3336854200000001    0.0000000000000000    -5.6494050299999996    0.0000000000000000   10.4546114600000006 Pb I Cl O  12   8  16  24Direct   0.0000000000000000  0.8233592800000000  0.7500000000000000   0.0000000000000000  0.1766407200000000  0.2500000000000000   0.3033188000000000  0.6383576300000000  0.8243495199999999   0.1966812000000000  0.1383576300000000  0.6756504800000001   0.6966812000000000  0.3616423700000000  0.1756504800000000   0.8033188000000000  0.8616423700000000  0.3243495200000000   0.5000000000000000  0.3233592800000000  0.7500000000000000   0.5000000000000000  0.6766407200000000  0.2500000000000000   0.8033188000000000  0.1383576300000000  0.8243495199999999   0.6966812000000000  0.6383576300000000  0.6756504800000001   0.1966812000000000  0.8616423700000000  0.1756504800000000   0.3033188000000000  0.3616423700000000  0.3243495200000000   0.0515165400000000  0.2919095800000000  0.9682386200000000   0.9484834599999999  0.2919095800000000  0.5317613800000001   0.9484834599999999  0.7080904200000000  0.0317613800000000   0.0515165400000000  0.7080904200000000  0.4682386200000000   0.5515165399999999  0.7919095800000000  0.9682386200000000   0.4484834600000000  0.7919095800000000  0.5317613800000001   0.4484834600000000  0.2080904200000000  0.0317613800000000   0.5515165399999999  0.2080904200000000  0.4682386200000000   0.8789889500000000  0.4474318500000000  0.7292745000000000   0.1210110500000000  0.4474318500000000  0.7707255000000000   0.1210110500000000  0.5525681499999999  0.2707255000000000   0.8789889500000000  0.5525681499999999  0.2292745000000000   0.2936676600000000  0.4476640100000000  0.6049124900000000   0.2063323400000000  0.9476640100000000  0.8950875100000000   0.7063323400000000  0.5523359900000000  0.3950875100000000   0.7936676600000000  0.0523359900000000  0.1049124900000000   0.3789889500000000  0.9474318500000000  0.7292745000000000   0.6210110500000000  0.9474318500000000  0.7707255000000000   0.6210110500000000  0.0525681500000000  0.2707255000000000   0.3789889500000000  0.0525681500000000  0.2292745000000000   0.7936676600000000  0.9476640100000000  0.6049124900000000   0.7063323400000000  0.4476640100000000  0.8950875100000000   0.2063323400000000  0.0523359900000000  0.3950875100000000   0.2936676600000000  0.5523359900000000  0.1049124900000000   0.9935989500000000  0.0832504200000000  0.8784446400000000   0.0064010500000000  0.0832504200000000  0.6215553600000000   0.0064010500000000  0.9167495800000000  0.1215553600000000   0.9935989500000000  0.9167495800000000  0.3784446400000000   0.3486215200000000  0.3057031300000000  0.8833024500000000   0.1513784800000000  0.8057031299999999  0.6166975500000000   0.6513784800000000  0.6942968700000001  0.1166975500000000   0.8486215200000000  0.1942968700000000  0.3833024500000000   0.0423876400000000  0.6740000200000000  0.9784372700000000   0.9576123600000001  0.6740000200000000  0.5215627300000000   0.9576123600000001  0.3259999800000000  0.0215627300000000   0.0423876400000000  0.3259999800000000  0.4784372700000000   0.4935989500000000  0.5832504199999999  0.8784446400000000   0.5064010500000000  0.5832504199999999  0.6215553600000000   0.5064010500000000  0.4167495800000000  0.1215553600000000   0.4935989500000000  0.4167495800000000  0.3784446400000000   0.8486215200000000  0.8057031299999999  0.8833024500000000   0.6513784800000000  0.3057031300000000  0.6166975500000000   0.1513784800000000  0.1942968700000000  0.1166975500000000   0.3486215200000000  0.6942968700000001  0.3833024500000000   0.5423876399999998  0.1740000200000000  0.9784372700000000   0.4576123600000000  0.1740000200000000  0.5215627300000000   0.4576123600000000  0.8259999800000000  0.0215627300000000   0.5423876399999998  0.8259999800000000  0.4784372700000000vasp-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