# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4022fa22-981e-4217-9118-e6d0af6d67d5/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 TaNbO5 / Pnma (62) / materials id 756127](https://mdr.nims.go.jp/datasets/7f984a5a-3e4a-4c3f-bd30-9b477f019669)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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>  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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ta Nb O   1.0    12.3587970400000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7385156799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1871399699999996 Ta Nb O   4   4  20Direct   0.1548360800000000  0.2500000000000000  0.5323045199999998   0.3451639200000000  0.7500000000000000  0.0323045200000000   0.6548360799999999  0.2500000000000000  0.9676954799999999   0.8451639200000001  0.7500000000000000  0.4676954800000000   0.0559015500000000  0.7500000000000000  0.8490778400000000   0.4440984500000000  0.2500000000000000  0.3490778400000000   0.5559015500000000  0.7500000000000000  0.6509221600000000   0.9440984500000000  0.2500000000000000  0.1509221600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0758911900000000  0.2500000000000000  0.3125187400000000   0.1205392000000000  0.9894379000000000  0.6678900900000000   0.1205392000000000  0.5105621000000000  0.6678900900000000   0.1974155700000000  0.7500000000000000  0.9796630100000000   0.3025844300000000  0.2500000000000000  0.4796630100000000   0.3794608000000000  0.0105621000000000  0.1678900900000000   0.3794608000000000  0.4894379000000000  0.1678900900000000   0.4241088100000000  0.7500000000000000  0.8125187400000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5758911900000000  0.2500000000000000  0.1874812600000000   0.6205392000000001  0.9894379000000000  0.8321099100000000   0.6205392000000001  0.5105621000000000  0.8321099100000000   0.6974155700000000  0.7500000000000000  0.5203369900000000   0.8025844300000000  0.2500000000000000  0.0203369900000000   0.8794608000000000  0.4894379000000000  0.3321099100000000   0.8794608000000000  0.0105621000000000  0.3321099100000000   0.9241088100000000  0.7500000000000000  0.6874812600000000vasp-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     3     3 0.000 0.000 0.000