# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15b5dd4f-57d7-466b-aed4-bb84897ed4c8/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 BiTeO4 / Cc (9) / materials id 863374](https://mdr.nims.go.jp/datasets/2babb649-39c7-43a9-a57b-825288fce1ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Bi Te O   1.0    12.7986177199999993    0.0000000000000000    0.0230649600000000     0.0000000000000000    5.5922855000000000    0.0000000000000000    -4.3983285600000004    0.0000000000000000    9.2920926900000005 Bi Te O   8   8  32Direct   0.7731669500000000  0.4536331600000000  0.1556793000000000   0.9992287500000000  0.0446946300000000  0.7442155400000000   0.9992287500000000  0.9553053700000000  0.2442155400000000   0.2731669500000000  0.0463668400000000  0.6556793000000001   0.2731669500000000  0.9536331600000000  0.1556793000000000   0.4992287500000000  0.5446946300000000  0.7442155400000000   0.4992287500000000  0.4553053700000000  0.2442155400000000   0.7731669500000000  0.5463668400000000  0.6556793000000001   0.7281846800000000  0.9184647700000000  0.3803589900000000   0.9995433200000000  0.4925890200000000  0.5037226900000000   0.2281846800000000  0.5815352300000001  0.8803589900000000   0.9995433200000000  0.5074109800000000  0.0037226900000000   0.2281846800000000  0.4184647700000000  0.3803589900000000   0.4995433200000000  0.9925890200000000  0.5037226900000000   0.7281846800000000  0.0815352300000000  0.8803589900000000   0.4995433200000000  0.0074109800000000  0.0037226900000000   0.6018448599999999  0.2526988100000000  0.1221802800000000   0.8158917400000000  0.9026415200000000  0.5902590500000000   0.9251068400000000  0.7259803200000000  0.8438223900000000   0.8978862800000000  0.3782531700000000  0.5852744999999999   0.8959589000000000  0.7392871100000000  0.3806848700000000   0.8158917400000000  0.0973584800000000  0.0902590500000000   0.1055825200000000  0.4050511100000000  0.9154042200000000   0.9251068400000000  0.2740196800000000  0.3438223900000000   0.0769485500000000  0.7209403100000000  0.6565611600000000   0.8978862800000000  0.6217468300000000  0.0852745000000000   0.1852376100000000  0.9004528400000000  0.9034390400000000   0.1018448600000000  0.2473011900000000  0.6221802800000000   0.1055825200000000  0.5949488900000000  0.4154042200000000   0.0769485500000000  0.2790596900000000  0.1565611600000000   0.1852376100000000  0.0995471600000000  0.4034390400000000   0.3959589000000000  0.7607128900000000  0.8806848700000000   0.1018448600000000  0.7526988100000001  0.1221802800000000   0.3158917400000000  0.4026415200000000  0.5902590500000000   0.4251068400000000  0.2259803200000000  0.8438223900000000   0.3978862800000000  0.8782531700000000  0.5852744999999999   0.3959589000000000  0.2392871100000000  0.3806848700000000   0.3158917400000000  0.5973584800000000  0.0902590500000000   0.6055825200000000  0.9050511100000000  0.9154042200000000   0.4251068400000000  0.7740196800000000  0.3438223900000000   0.5769485500000000  0.2209403100000000  0.6565611600000000   0.3978862800000000  0.1217468300000000  0.0852745000000000   0.6852376099999999  0.4004528400000000  0.9034390400000000   0.6018448599999999  0.7473011899999999  0.6221802800000000   0.6055825200000000  0.0949488900000000  0.4154042200000000   0.5769485500000000  0.7790596900000000  0.1565611600000000   0.6852376099999999  0.5995471600000000  0.4034390400000000   0.8959589000000000  0.2607128900000000  0.8806848700000000vasp-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     4     2 0.000 0.000 0.000