# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2b66d1f-52ce-408a-b209-c1d7bec77cc5/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 SiPb4(ClO)4 / P2_1/c (14) / materials id 561110](https://mdr.nims.go.jp/datasets/97b9cf7e-6a81-468b-9974-76b4a91d7873)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 Si Pb Cl O   1.0     8.7189075599999999    0.0000000000000000   -0.0251723300000000     0.0000000000000000   15.5028082400000002    0.0000000000000000    -0.3269133500000000    0.0000000000000000    8.2388277500000004 Si Pb Cl O   4  16  16  16Direct   0.8658127500000000  0.6481690400000000  0.3507763800000000   0.8658127500000000  0.8518309600000000  0.8507763800000000   0.1341872500000000  0.3518309600000000  0.6492236200000000   0.1341872500000000  0.1481690400000000  0.1492236200000000   0.0696340900000000  0.8000031300000000  0.4970108400000000   0.6534207500000000  0.9948119300000000  0.7017069400000000   0.3465792500000000  0.4948119300000000  0.7982930600000000   0.3975156400000000  0.2425280300000000  0.9351789200000000   0.6024843600000001  0.7425280300000000  0.5648210800000000   0.1570199300000000  0.9706129800000000  0.8453414700000000   0.8429800700000000  0.0293870200000000  0.1546585300000000   0.0696340900000000  0.6999968700000000  0.9970108400000000   0.9303659100000000  0.3000031300000000  0.0029891600000000   0.6534207500000000  0.5051880700000000  0.2017069400000000   0.9303659100000000  0.1999968700000000  0.5029891600000000   0.3465792500000000  0.0051880700000000  0.2982930600000000   0.8429800700000000  0.4706129800000000  0.6546585300000001   0.1570199300000000  0.5293870199999999  0.3453414700000000   0.3975156400000000  0.2574719700000000  0.4351789200000000   0.6024843600000001  0.7574719700000000  0.0648210800000000   0.6597855100000001  0.6223050500000000  0.8309036000000000   0.6291001899999999  0.3907542500000000  0.8872523800000000   0.7666195700000000  0.3444223000000000  0.3839231000000000   0.3708998100000000  0.6092457499999999  0.1127476200000000   0.2333804300000000  0.8444223000000000  0.1160769000000000   0.2333804300000000  0.6555777000000000  0.6160768999999999   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3708998100000000  0.8907542500000000  0.6127476199999999   0.6597855100000001  0.8776949500000000  0.3309036000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3402144900000000  0.1223050500000000  0.6690963999999999   0.3402144900000000  0.3776949500000000  0.1690964000000000   0.7666195700000000  0.1555777000000000  0.8839231000000000   0.6291001899999999  0.1092457500000000  0.3872523800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9718259299999999  0.1723360800000000  0.2323062600000000   0.1238117800000000  0.0438709000000000  0.1072853900000000   0.8761882200000000  0.5438708999999999  0.3927146100000000   0.1238117800000000  0.4561291000000000  0.6072853899999999   0.8537078499999999  0.7900590500000000  0.0111601900000000   0.9718259299999999  0.3276639200000000  0.7323062600000000   0.8537078499999999  0.7099409500000000  0.5111601900000000   0.7077696000000000  0.6563407000000000  0.2360711800000000   0.0281740700000000  0.8276639200000000  0.7676937400000000   0.1462921500000000  0.2900590500000000  0.4888398100000000   0.8761882200000000  0.9561291000000000  0.8927146100000000   0.1462921500000000  0.2099409500000000  0.9888398100000000   0.2922304000000000  0.1563407000000000  0.2639288200000000   0.7077696000000000  0.8436593000000000  0.7360711799999999   0.2922304000000000  0.3436593000000000  0.7639288200000001   0.0281740700000000  0.6723360800000000  0.2676937400000000vasp-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     1     2 0.000 0.000 0.000