# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/261fe2ff-9a22-4fa9-b1ec-854d53f99f1c/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 AlBPbO4 / Pbcn (60) / materials id 558137](https://mdr.nims.go.jp/datasets/0411ef84-8b87-46ba-9f2f-c34a0457ae93)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  64</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 Al B Pb O   1.0     7.0076916799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8902548800000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4406730900000007 Al B Pb O   8   8   8  32Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1644760400000000  0.7500000000000000   0.0000000000000000  0.8355239600000000  0.2500000000000000   0.5000000000000000  0.6644760400000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3355239600000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7781543900000000  0.0948194500000000  0.2527059100000000   0.7218456100000000  0.5948194500000000  0.2527059100000000   0.7218456100000000  0.4051805500000000  0.7527059100000000   0.7781543900000000  0.9051805500000000  0.7527059100000000   0.2218456100000000  0.0948194500000000  0.2472940900000000   0.2218456100000000  0.9051805500000000  0.7472940900000000   0.2781543900000000  0.4051805500000000  0.7472940900000000   0.2781543900000000  0.5948194500000000  0.2472940900000000   0.5665200800000000  0.1710777700000000  0.5478813100000000   0.4334799200000000  0.8289222300000000  0.4521186900000000   0.4334799200000000  0.1710777700000000  0.9521186900000000   0.9334799200000000  0.6710777700000000  0.5478813100000000   0.5665200800000000  0.8289222300000000  0.0478813100000000   0.0665200800000000  0.3289222300000000  0.4521186900000000   0.9334799200000000  0.3289222300000000  0.0478813100000000   0.0665200800000000  0.6710777700000000  0.9521186900000000   0.3313156200000000  0.3907033500000000  0.8875448100000000   0.6723299000000000  0.1965050400000000  0.3158812800000000   0.8313156200000000  0.1092966500000000  0.1124551900000000   0.6686843800000000  0.6092966500000000  0.1124551900000000   0.8346148000000000  0.0173117300000000  0.8299507000000000   0.6686843800000000  0.3907033500000000  0.6124551899999999   0.3313156200000000  0.6092966500000000  0.3875448100000000   0.3983892500000000  0.6565247100000000  0.9291367400000000   0.8983892500000000  0.8434752900000000  0.0708632600000000   0.8313156200000000  0.8907033500000000  0.6124551899999999   0.8276701000000000  0.6965050400000000  0.3158812800000000   0.1016107500000000  0.1565247100000000  0.9291367400000000   0.6653852000000000  0.5173117300000001  0.8299507000000000   0.3276701000000000  0.8034949600000000  0.6841187200000001   0.1723299000000000  0.6965050400000000  0.1841187200000000   0.1723299000000000  0.3034949600000000  0.6841187200000001   0.3276701000000000  0.1965050400000000  0.1841187200000000   0.1016107500000000  0.8434752900000000  0.4291367400000000   0.6723299000000000  0.8034949600000000  0.8158812799999999   0.6653852000000000  0.4826882700000000  0.3299507000000000   0.6016107500000001  0.3434752900000000  0.0708632600000000   0.8346148000000000  0.9826882700000000  0.3299507000000000   0.3346148000000000  0.5173117300000001  0.6700493000000001   0.3346148000000000  0.4826882700000000  0.1700493000000000   0.1686843800000000  0.1092966500000000  0.3875448100000000   0.8276701000000000  0.3034949600000000  0.8158812799999999   0.1653852000000000  0.9826882700000000  0.1700493000000000   0.6016107500000001  0.6565247100000000  0.5708632600000000   0.8983892500000000  0.1565247100000000  0.5708632600000000   0.1653852000000000  0.0173117300000000  0.6700493000000001   0.1686843800000000  0.8907033500000000  0.8875448100000000   0.3983892500000000  0.3434752900000000  0.4291367400000000vasp-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     3     2     2 0.000 0.000 0.000