# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/facf13bb-37af-4666-b9ff-df9422824fb7/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 Ba2Nb2TeO10 / Pbca (61) / materials id 557108](https://mdr.nims.go.jp/datasets/902f7bd1-52a4-4ae6-bb52-32c3d13b40e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  80</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 Ba Nb Te O   1.0     7.2876831299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4937314799999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9493004200000001 Ba Nb Te O   8   8   4  40Direct   0.9839452300000000  0.1393861300000000  0.6113292000000000   0.5160547700000000  0.6393861300000000  0.6113292000000000   0.0160547700000000  0.6393861300000000  0.8886708000000000   0.5160547700000000  0.8606138700000000  0.1113292000000000   0.9839452300000000  0.3606138700000000  0.1113292000000000   0.4839452300000000  0.3606138700000000  0.3886708000000000   0.4839452300000000  0.1393861300000000  0.8886708000000000   0.0160547700000000  0.8606138700000000  0.3886708000000000   0.7107854200000000  0.8938151599999999  0.7435250000000000   0.7107854200000000  0.6061848400000001  0.2435250000000000   0.2892145800000000  0.1061848400000000  0.2564750000000000   0.7892145800000000  0.1061848400000000  0.2435250000000000   0.7892145800000000  0.3938151600000000  0.7435250000000000   0.2107854200000000  0.8938151599999999  0.7564750000000000   0.2892145800000000  0.3938151600000000  0.7564750000000000   0.2107854200000000  0.6061848400000001  0.2564750000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7780983000000000  0.2455730300000000  0.2951089800000000   0.9468502900000000  0.5840936800000001  0.1649794400000000   0.2333521100000000  0.4867864000000000  0.5952943700000000   0.2780983000000000  0.2544269700000000  0.7048910200000000   0.7333521100000000  0.0132136000000000  0.4047056300000000   0.7219017000000000  0.7455730300000001  0.2951089800000000   0.8769608300000000  0.9453179600000000  0.1547719000000000   0.5531497100000000  0.0840936800000000  0.1649794400000000   0.6230391700000000  0.0546820400000000  0.6547719000000001   0.7780983000000000  0.2544269700000000  0.7951089800000000   0.3769608300000000  0.9453179600000000  0.3452281000000000   0.6230391700000000  0.4453179600000000  0.1547719000000000   0.2333521100000000  0.0132136000000000  0.0952943700000000   0.7666478900000000  0.9867864000000000  0.9047056300000000   0.2780983000000000  0.2455730300000000  0.2048910200000000   0.9233911000000000  0.3599462700000000  0.5691967499999999   0.8769608300000000  0.5546820400000000  0.6547719000000001   0.5766089000000000  0.8599462700000000  0.5691967499999999   0.9233911000000000  0.1400537300000000  0.0691967500000000   0.1230391700000000  0.4453179600000000  0.3452281000000000   0.5766089000000000  0.6400537300000000  0.0691967500000000   0.2219017000000000  0.7455730300000001  0.2048910200000000   0.1230391700000000  0.0546820400000000  0.8452281000000000   0.9468502900000000  0.9159063199999999  0.6649794400000000   0.2219017000000000  0.7544269700000000  0.7048910200000000   0.4233911000000000  0.1400537300000000  0.4308032500000000   0.2666478900000000  0.9867864000000000  0.5952943700000000   0.7333521100000000  0.4867864000000000  0.9047056300000000   0.2666478900000000  0.5132136000000000  0.0952943700000000   0.0766089000000000  0.6400537300000000  0.4308032500000000   0.0531497100000000  0.0840936800000000  0.3350205600000000   0.0531497100000000  0.4159063200000000  0.8350205600000000   0.4233911000000000  0.3599462700000000  0.9308032500000000   0.4468502900000000  0.9159063199999999  0.8350205600000000   0.5531497100000000  0.4159063200000000  0.6649794400000000   0.4468502900000000  0.5840936800000001  0.3350205600000000   0.3769608300000000  0.5546820400000000  0.8452281000000000   0.7219017000000000  0.7544269700000000  0.7951089800000000   0.0766089000000000  0.8599462700000000  0.9308032500000000   0.7666478900000000  0.5132136000000000  0.4047056300000000vasp-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