# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/962b96f9-584a-41b0-93fa-6a042eb5cfb9/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 ZnBi2B2O7 / Pba2 (32) / materials id 555880](https://mdr.nims.go.jp/datasets/0918d41a-bfbc-4e7b-8461-5aada80dc71e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  84</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 Zn Bi B O   1.0    10.7948121799999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9328346500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8956175499999999 Zn Bi B O   4   8   8  28Direct   0.7418035400000000  0.2428440300000000  0.0689736900000000   0.2418035400000000  0.2571559700000000  0.0689736900000000   0.2581964600000000  0.7571559700000000  0.0689736900000000   0.7581964600000000  0.7428440300000000  0.0689736900000000   0.3225017400000000  0.0285963900000000  0.5831425600000000   0.5127594300000000  0.3156794800000000  0.5779207500000000   0.4872405700000000  0.6843205200000000  0.5779207500000000   0.6774982600000000  0.9714036100000000  0.5831425600000000   0.9872405700000000  0.8156794800000000  0.5779207500000000   0.1774982600000000  0.5285963900000000  0.5831425600000000   0.8225017400000000  0.4714036100000000  0.5831425600000000   0.0127594300000000  0.1843205200000000  0.5779207500000000   0.5133598500000001  0.8717677100000000  0.1272578600000000   0.3832402600000000  0.4794420600000000  0.0760172400000000   0.9866401500000000  0.3717677100000000  0.1272578600000000   0.8832402600000000  0.0205579400000000  0.0760172400000000   0.0133598500000000  0.6282322900000000  0.1272578600000000   0.1167597400000000  0.9794420600000000  0.0760172400000000   0.6167597400000000  0.5205579400000000  0.0760172400000000   0.4866401500000000  0.1282322900000000  0.1272578600000000   0.5000000000000000  0.5000000000000000  0.9512741500000000   0.5000000000000000  0.0000000000000000  0.2198262200000000   0.1981977600000000  0.9136894799999999  0.9230458600000000   0.6981977600000000  0.5863105200000001  0.9230458600000000   0.1991963000000000  0.1704997900000000  0.7408669999999999   0.0000000000000000  0.0000000000000000  0.9512741500000000   0.4800206500000000  0.1404305400000000  0.8294396300000000   0.0892778500000000  0.2988966200000000  0.2514917400000000   0.5199793500000001  0.8595694600000000  0.8294396300000000   0.0000000000000000  0.5000000000000000  0.2198262200000000   0.3008037000000000  0.6704997900000000  0.7408669999999999   0.8018022400000000  0.0863105200000000  0.9230458600000000   0.3018022400000000  0.4136894800000000  0.9230458600000000   0.8721448900000000  0.3244080700000000  0.2713905700000000   0.1278551100000000  0.6755919300000000  0.2713905700000000   0.6351315900000001  0.4806693700000000  0.3358529100000000   0.8648684100000000  0.9806693700000000  0.3358529100000000   0.1351315900000000  0.0193306300000000  0.3358529100000000   0.5892778500000000  0.2011033800000000  0.2514917400000000   0.9107221500000000  0.7011033799999999  0.2514917400000000   0.9800206500000000  0.3595694600000000  0.8294396300000000   0.3648684100000000  0.5193306300000000  0.3358529100000000   0.6991963000000000  0.3295002100000000  0.7408669999999999   0.4107221500000000  0.7988966200000001  0.2514917400000000   0.0199793500000000  0.6404305400000000  0.8294396300000000   0.8008037000000000  0.8295002100000000  0.7408669999999999   0.3721448900000000  0.1755919300000000  0.2713905700000000   0.6278551100000000  0.8244080700000000  0.2713905700000000vasp-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     4 0.000 0.000 0.000