# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ec42370-3569-43f5-b83a-59e07d573135/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 LaTa7O19 / P-6c2 (188) / materials id 14485](https://mdr.nims.go.jp/datasets/e6992bd0-b55a-472a-8812-a78a21016122)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   2</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  14</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 La Ta   1.0     6.2266500899999997    0.0000000000000000    0.0000000000000000    -3.1133250499999998    5.3924371600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.0431703399999996 O La Ta  38   2  14Direct   0.0976687300000000  0.7101364600000000  0.5573091900000000   0.6124677199999999  0.7101364600000000  0.4426908100000000   0.2898635400000000  0.3875322800000000  0.5573091900000000   0.6124677199999999  0.9023312700000000  0.5573091900000000   0.2898635400000000  0.3875322800000000  0.9426908100000000   0.6124677199999999  0.9023312700000000  0.9426908100000000   0.0976687300000000  0.7101364600000000  0.9426908100000000   0.0976687300000000  0.3875322800000000  0.0573091900000000   0.2898635400000000  0.9023312700000000  0.0573091900000000   0.2898635400000000  0.9023312700000000  0.4426908100000000   0.0976687300000000  0.3875322800000000  0.4426908100000000   0.6124677199999999  0.7101364600000000  0.0573091900000000   0.2458391500000000  0.2874022900000000  0.7500000000000000   0.7125977100000001  0.9584368599999999  0.7500000000000000   0.0415631400000000  0.7541608500000000  0.7500000000000000   0.2458391500000000  0.9584368599999999  0.2500000000000000   0.6668222400000000  0.0854147300000000  0.1535261600000000   0.4185924900000000  0.3331777600000000  0.3464738400000000   0.9145852700000000  0.5814075100000000  0.3464738400000000   0.9145852700000000  0.5814075100000000  0.1535261600000000   0.4185924900000000  0.3331777600000000  0.1535261600000000   0.4185924900000000  0.0854147300000000  0.8464738400000000   0.6668222400000000  0.5814075100000000  0.8464738400000000   0.9145852700000000  0.3331777600000000  0.8464738400000000   0.6668222400000000  0.5814075100000000  0.6535261600000000   0.9145852700000000  0.3331777600000000  0.6535261600000000   0.6668222400000000  0.0854147300000000  0.3464738400000000   0.4185924900000000  0.0854147300000000  0.6535261600000000   0.3333333300000000  0.6666666700000000  0.1689396600000000   0.3333333300000000  0.6666666700000000  0.3310603400000000   0.3333333300000000  0.6666666700000000  0.8310603400000001   0.3333333300000000  0.6666666700000000  0.6689396599999999   0.0000000000000000  0.0000000000000000  0.1313143300000000   0.0000000000000000  0.0000000000000000  0.3686856700000000   0.0000000000000000  0.0000000000000000  0.8686856700000000   0.0000000000000000  0.0000000000000000  0.6313143299999999   0.7125977100000001  0.7541608500000000  0.2500000000000000   0.0415631400000000  0.2874022900000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3054953200000000  0.3341534700000000  0.6561418800000001   0.6658465300000000  0.9713418500000000  0.6561418800000001   0.3054953200000000  0.3341534700000000  0.8438581199999999   0.6658465300000000  0.9713418500000000  0.8438581199999999   0.0286581500000000  0.6945046800000000  0.8438581199999999   0.0286581500000000  0.3341534700000000  0.1561418800000000   0.3054953200000000  0.9713418500000000  0.1561418800000000   0.3054953200000000  0.9713418500000000  0.3438581200000000   0.0286581500000000  0.3341534700000000  0.3438581200000000   0.6658465300000000  0.6945046800000000  0.1561418800000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6658465300000000  0.6945046800000000  0.3438581200000000   0.0286581500000000  0.6945046800000000  0.6561418800000001vasp-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     4     4     1 0.000 0.000 0.000