# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b39f3efb-156f-4e3b-a0a8-730d536a080d/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 LaPb6BrO7 / Cmcm (63) / materials id 560665](https://mdr.nims.go.jp/datasets/37218ccf-acce-4123-b5c2-5781f0ce8e30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <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>   8</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 La Pb Br O   1.0     9.5687840200000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.0250683199999990    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1463675200000001 La Pb Br O   4  24   4  28Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7072288600000001  0.1024066500000000  0.7500000000000000   0.7072288600000001  0.8975933500000000  0.2500000000000000   0.2927711400000000  0.8975933500000000  0.2500000000000000   0.2927711400000000  0.1024066500000000  0.7500000000000000   0.2391463700000000  0.8652219100000000  0.7500000000000000   0.5000000000000000  0.2657656200000000  0.0144798700000000   0.5000000000000000  0.2657656200000000  0.4855201300000000   0.7608536299999999  0.8652219100000000  0.7500000000000000   0.5000000000000000  0.7342343800000000  0.5144798700000000   0.7608536299999999  0.1347780900000000  0.2500000000000000   0.5000000000000000  0.7342343800000000  0.9855201300000000   0.2391463700000000  0.1347780900000000  0.2500000000000000   0.2072288600000000  0.6024066500000000  0.7500000000000000   0.2072288600000000  0.3975933500000000  0.2500000000000000   0.7927711400000000  0.3975933500000000  0.2500000000000000   0.7927711400000000  0.6024066500000000  0.7500000000000000   0.7391463700000001  0.3652219100000000  0.7500000000000000   0.0000000000000000  0.7657656200000000  0.0144798700000000   0.0000000000000000  0.7657656200000000  0.4855201300000000   0.2608536300000000  0.3652219100000000  0.7500000000000000   0.0000000000000000  0.2342343800000000  0.5144798700000000   0.2608536300000000  0.6347780900000000  0.2500000000000000   0.0000000000000000  0.2342343800000000  0.9855201300000000   0.7391463700000001  0.6347780900000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.8475331800000000  0.9908531900000001  0.7500000000000000   0.1526392800000000  0.1322558700000000  0.5293558199999999   0.1526392800000000  0.1322558700000000  0.9706441800000000   0.1524668200000000  0.0091468100000000  0.2500000000000000   0.8473607200000000  0.1322558700000000  0.5293558199999999   0.5000000000000000  0.3056420800000000  0.7500000000000000   0.8473607200000000  0.8677441299999999  0.4706441800000000   0.8475331800000000  0.0091468100000000  0.2500000000000000   0.1524668200000000  0.9908531900000001  0.7500000000000000   0.8473607200000000  0.1322558700000000  0.9706441800000000   0.8473607200000000  0.8677441299999999  0.0293558200000000   0.1526392800000000  0.8677441299999999  0.0293558200000000   0.5000000000000000  0.6943579200000001  0.2500000000000000   0.1526392800000000  0.8677441299999999  0.4706441800000000   0.3475331800000000  0.4908531900000000  0.7500000000000000   0.6526392800000000  0.6322558700000001  0.5293558199999999   0.6526392800000000  0.6322558700000001  0.9706441800000000   0.6524668200000000  0.5091468099999998  0.2500000000000000   0.3473607200000000  0.6322558700000001  0.5293558199999999   0.0000000000000000  0.8056420800000000  0.7500000000000000   0.3473607200000000  0.3677441300000000  0.4706441800000000   0.3475331800000000  0.5091468099999998  0.2500000000000000   0.6524668200000000  0.4908531900000000  0.7500000000000000   0.3473607200000000  0.6322558700000001  0.9706441800000000   0.3473607200000000  0.3677441300000000  0.0293558200000000   0.6526392800000000  0.3677441300000000  0.0293558200000000   0.0000000000000000  0.1943579200000000  0.2500000000000000   0.6526392800000000  0.3677441300000000  0.4706441800000000vasp-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