# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b82eac3-4832-4ea8-8db4-1f4ec19dc4cf/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 Ca4Ta2O9 / Pbcn (60) / materials id 769301](https://mdr.nims.go.jp/datasets/105f8955-d272-4541-b92a-f0d02cfbfd26)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <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>  72</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 Ca Ta O   1.0     9.7456928400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6229916700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.6545967000000008 Ca Ta O  16   8  36Direct   0.3355136000000000  0.9996238900000000  0.7043185300000000   0.6644863999999999  0.9996238900000000  0.7956814700000000   0.6637751199999999  0.0064421000000000  0.5125618199999999   0.3362248800000000  0.0064421000000000  0.9874381800000001   0.1637751200000000  0.4935579000000000  0.4874381800000000   0.8362248800000001  0.4935579000000000  0.0125618200000000   0.8355136000000000  0.5003761099999999  0.2956814700000000   0.1644864000000000  0.5003761099999999  0.2043185300000000   0.8355136000000000  0.4996238900000000  0.7956814700000000   0.1644864000000000  0.4996238900000000  0.7043185300000000   0.1637751200000000  0.5064421000000000  0.9874381800000001   0.8362248800000001  0.5064421000000000  0.5125618199999999   0.3362248800000000  0.9935579000000000  0.4874381800000000   0.6637751199999999  0.9935579000000000  0.0125618200000000   0.6644863999999999  0.0003761100000000  0.2956814700000000   0.3355136000000000  0.0003761100000000  0.2043185300000000   0.0030956900000000  0.9976140500000000  0.8537134800000000   0.9969043100000000  0.9976140500000000  0.6462865200000000   0.4969043100000000  0.5023859500000001  0.3537134800000000   0.5030956900000000  0.5023859500000001  0.1462865200000000   0.5030956900000000  0.4976140500000000  0.6462865200000000   0.4969043100000000  0.4976140500000000  0.8537134800000000   0.0030956900000000  0.0023859500000000  0.3537134800000000   0.9969043100000000  0.0023859500000000  0.1462865200000000   0.1316373700000000  0.1317275700000000  0.2538116800000000   0.8683626300000000  0.1317275700000000  0.2461883200000000   0.8537645400000000  0.1440453500000000  0.5816608300000000   0.1462354600000000  0.1440453500000000  0.9183391700000000   0.4850825400000000  0.1863031100000000  0.5926320000000000   0.5149174599999999  0.1863031100000000  0.9073680000000000   0.1596919200000000  0.1620463900000000  0.5982209800000000   0.8403080800000000  0.1620463900000000  0.9017790200000000   0.5000000000000000  0.2429413100000000  0.2500000000000000   0.0000000000000000  0.2570586900000000  0.7500000000000000   0.3403080800000000  0.3379536100000000  0.0982209800000000   0.6596919200000000  0.3379536100000000  0.4017790200000000   0.9850825400000000  0.3136968900000000  0.4073680000000000   0.0149174600000000  0.3136968900000000  0.0926320000000000   0.3537645400000000  0.3559546500000000  0.4183391700000000   0.6462354600000000  0.3559546500000000  0.0816608300000000   0.3683626300000000  0.3682724300000000  0.7538116800000000   0.6316373700000000  0.3682724300000000  0.7461883200000000   0.6316373700000000  0.6317275700000000  0.2461883200000000   0.3683626300000000  0.6317275700000000  0.2538116800000000   0.6462354600000000  0.6440453500000001  0.5816608300000000   0.3537645400000000  0.6440453500000001  0.9183391700000000   0.0149174600000000  0.6863031100000000  0.5926320000000000   0.9850825400000000  0.6863031100000000  0.9073680000000000   0.3403080800000000  0.6620463900000000  0.5982209800000000   0.6596919200000000  0.6620463900000000  0.9017790200000000   0.0000000000000000  0.7429413100000000  0.2500000000000000   0.5000000000000000  0.7570586900000000  0.7500000000000000   0.1596919200000000  0.8379536100000000  0.0982209800000000   0.8403080800000000  0.8379536100000000  0.4017790200000000   0.4850825400000000  0.8136968900000000  0.0926320000000000   0.5149174599999999  0.8136968900000000  0.4073680000000000   0.1462354600000000  0.8559546500000000  0.4183391700000000   0.8537645400000000  0.8559546500000000  0.0816608300000000   0.1316373700000000  0.8682724300000000  0.7538116800000000   0.8683626300000000  0.8682724300000000  0.7461883200000000vasp-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     1 0.000 0.000 0.000