# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/34d8e531-27df-4d59-98f3-c2eda4994300/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 Bi2SeO5 / Aem2 (39) / materials id 29839](https://mdr.nims.go.jp/datasets/2cf933f7-29f4-439e-bc4c-f33aeb988894)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O Se Bi   1.0    11.2788949100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.3220291999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4883532300000004 O Se Bi  40   8  16Direct   0.2059425000000000  0.1566686200000000  0.2842871300000000   0.7940575000000000  0.3433313800000000  0.7842871300000001   0.7940575000000000  0.1566686200000000  0.7842871300000001   0.2059425000000000  0.3433313800000000  0.2842871300000000   0.4943395500000000  0.1632155800000000  0.7269677400000000   0.5056604499999999  0.3367844200000000  0.2269677400000000   0.5056604499999999  0.1632155800000000  0.2269677400000000   0.4943395500000000  0.3367844200000000  0.7269677400000000   0.6995129500000000  0.2500000000000000  0.3890612200000000   0.3004870500000000  0.2500000000000000  0.8890612200000000   0.0737712800000000  0.1490143500000000  0.6984380700000000   0.9262287200000000  0.3509856500000000  0.1984380700000000   0.2621349900000000  0.4501535400000000  0.6197637600000000   0.7378650099999999  0.0498464600000000  0.1197637600000000   0.7378650099999999  0.4501535400000000  0.1197637600000000   0.2621349900000000  0.0498464600000000  0.6197637600000000   0.5000000000000000  0.0000000000000000  0.2607965000000000   0.5000000000000000  0.0000000000000000  0.7607965000000000   0.0737712800000000  0.3509856500000000  0.6984380700000000   0.9262287200000000  0.1490143500000000  0.1984380700000000   0.2059425000000000  0.6566686200000000  0.7842871300000001   0.7940575000000000  0.8433313800000000  0.2842871300000000   0.7940575000000000  0.6566686200000000  0.2842871300000000   0.2059425000000000  0.8433313800000000  0.7842871300000001   0.4943395500000000  0.6632155800000000  0.2269677400000000   0.5056604499999999  0.8367844200000000  0.7269677400000000   0.5056604499999999  0.6632155800000000  0.7269677400000000   0.4943395500000000  0.8367844200000000  0.2269677400000000   0.6995129500000000  0.7500000000000000  0.8890612200000000   0.3004870500000000  0.7500000000000000  0.3890612200000000   0.0737712800000000  0.6490143500000001  0.1984380700000000   0.9262287200000000  0.8509856500000000  0.6984380700000000   0.2621349900000000  0.9501535400000000  0.1197637600000000   0.7378650099999999  0.5498464599999999  0.6197637600000000   0.7378650099999999  0.9501535400000000  0.6197637600000000   0.2621349900000000  0.5498464599999999  0.1197637600000000   0.5000000000000000  0.5000000000000000  0.7607965000000000   0.5000000000000000  0.5000000000000000  0.2607965000000000   0.0737712800000000  0.8509856500000000  0.1984380700000000   0.9262287200000000  0.6490143500000001  0.6984380700000000   0.1376088300000000  0.0869242800000000  0.4799556900000000   0.8623911700000000  0.4130757200000000  0.9799556900000000   0.8623911700000000  0.0869242800000000  0.9799556900000000   0.1376088300000000  0.4130757200000000  0.4799556900000000   0.1376088300000000  0.5869242800000001  0.9799556900000000   0.8623911700000000  0.9130757200000000  0.4799556900000000   0.8623911700000000  0.5869242800000001  0.4799556900000000   0.1376088300000000  0.9130757200000000  0.9799556900000000   0.6147175300000001  0.2500000000000000  0.0129345600000000   0.3852824700000000  0.2500000000000000  0.5129345599999999   0.8758936100000000  0.2500000000000000  0.4962686600000000   0.1241063900000000  0.2500000000000000  0.9962686600000000   0.3872664900000000  0.0848627200000000  0.9873171600000000   0.6127335100000000  0.4151372800000000  0.4873171600000000   0.6127335100000000  0.0848627200000000  0.4873171600000000   0.3872664900000000  0.4151372800000000  0.9873171600000000   0.6147175300000001  0.7500000000000000  0.5129345599999999   0.3852824700000000  0.7500000000000000  0.0129345600000000   0.8758936100000000  0.7500000000000000  0.9962686600000000   0.1241063900000000  0.7500000000000000  0.4962686600000000   0.3872664900000000  0.5848627200000001  0.4873171600000000   0.6127335100000000  0.9151372799999999  0.9873171600000000   0.6127335100000000  0.5848627200000001  0.9873171600000000   0.3872664900000000  0.9151372799999999  0.4873171600000000vasp-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     4 0.000 0.000 0.000