# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/583f5023-0169-4bee-ae1e-584e841a5cf0/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 Pb2CO3F2 / Pbcn (60) / materials id 555946](https://mdr.nims.go.jp/datasets/45531f99-0bd7-4845-a27a-7d2b406eec15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 C O F   1.0     8.0478227300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2835436599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7881058300000001 Pb C O F   8   4  12   8Direct   0.3166716800000000  0.3400814000000000  0.5491009499999999   0.8166716800000000  0.1599186000000000  0.4508990500000000   0.3166716800000000  0.6599186000000000  0.0491009500000000   0.6833283200000000  0.6599186000000000  0.4508990500000000   0.1833283200000000  0.1599186000000000  0.0491009500000000   0.8166716800000000  0.8400814000000000  0.9508990500000000   0.1833283200000000  0.8400814000000000  0.5491009499999999   0.6833283200000000  0.3400814000000000  0.9508990500000000   0.5000000000000000  0.0199233700000000  0.2500000000000000   0.0000000000000000  0.5199233700000000  0.2500000000000000   0.0000000000000000  0.4800766300000000  0.7500000000000000   0.5000000000000000  0.9800766300000000  0.7500000000000000   0.0000000000000000  0.3235808000000000  0.7500000000000000   0.5000000000000000  0.1764192000000000  0.2500000000000000   0.6316182299999999  0.0579436900000000  0.8061675000000000   0.8683817700000001  0.4420563100000000  0.3061675000000000   0.1316182300000000  0.5579436900000000  0.6938325000000001   0.5000000000000000  0.8235808000000000  0.7500000000000000   0.3683817700000000  0.9420563100000000  0.1938325000000000   0.3683817700000000  0.0579436900000000  0.6938325000000001   0.8683817700000001  0.5579436900000000  0.8061675000000000   0.0000000000000000  0.6764192000000000  0.2500000000000000   0.6316182299999999  0.9420563100000000  0.3061675000000000   0.1316182300000000  0.4420563100000000  0.1938325000000000   0.8864246500000000  0.1141697000000000  0.1005864900000000   0.8864246500000000  0.8858303000000000  0.6005864900000000   0.1135753500000000  0.8858303000000000  0.8994135100000000   0.3864246500000000  0.6141696999999999  0.3994135100000000   0.6135753500000001  0.3858303000000000  0.6005864900000000   0.3864246500000000  0.3858303000000000  0.8994135100000000   0.6135753500000001  0.6141696999999999  0.1005864900000000   0.1135753500000000  0.1141697000000000  0.3994135100000000vasp-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