# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfd1bc4c-bff1-478d-b729-2e5eebdec3f1/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 Ca5Ta4O15 / P-3c1 (165) / materials id 769610](https://mdr.nims.go.jp/datasets/bfb100d3-50b0-442c-981b-0df7f0032f0e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  10</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  30</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     5.4672601800000002    0.0000000000000000    0.0000000000000000    -2.7336300800000002    4.7347862000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.1977375499999994 Ca Ta O  10   8  30Direct   0.6666666700000000  0.3333333300000000  0.7683065099999999   0.6666666700000000  0.3333333300000000  0.6179563200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.2683065100000000   0.6666666700000000  0.3333333300000000  0.1179563200000000   0.3333333300000000  0.6666666700000000  0.8820436800000000   0.3333333300000000  0.6666666700000000  0.7316934900000001   0.3333333300000000  0.6666666700000000  0.3820436800000000   0.3333333300000000  0.6666666700000000  0.2316934900000000   0.6666666700000000  0.3333333300000000  0.9473588300000000   0.0000000000000000  0.0000000000000000  0.8429857700000000   0.0000000000000000  0.0000000000000000  0.6570142299999999   0.0000000000000000  0.0000000000000000  0.3429857700000000   0.0000000000000000  0.0000000000000000  0.1570142300000000   0.6666666700000000  0.3333333300000000  0.4473588300000000   0.3333333300000000  0.6666666700000000  0.5526411700000000   0.3333333300000000  0.6666666700000000  0.0526411700000000   0.3399180300000000  0.2682261500000000  0.1931430400000000   0.3210399000000000  0.2268158400000000  0.9041171600000000   0.3210399000000000  0.0942240700000000  0.4041171600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3399180300000000  0.0716918800000000  0.6931430400000000   0.7317738499999999  0.6600819700000000  0.6931430400000000   0.7731841600000000  0.6789601000000001  0.4041171600000000   0.9057759300000000  0.6789601000000001  0.9041171600000000   0.9283081200000000  0.6600819700000000  0.1931430400000000   0.0716918800000000  0.7317738499999999  0.3068569600000000   0.7317738499999999  0.0716918800000000  0.1931430400000000   0.0942240700000000  0.7731841600000000  0.5958828400000000   0.2268158400000000  0.9057759300000000  0.0958828400000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7731841600000000  0.0942240700000000  0.9041171600000000   0.9057759300000000  0.2268158400000000  0.4041171600000000   0.2682261500000000  0.9283081200000000  0.8068569600000000   0.9283081200000000  0.2682261500000000  0.6931430400000000   0.0716918800000000  0.3399180300000000  0.8068569600000000   0.0942240700000000  0.3210399000000000  0.0958828400000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2268158400000000  0.3210399000000000  0.5958828400000000   0.2682261500000000  0.3399180300000000  0.3068569600000000   0.6600819700000000  0.9283081200000000  0.3068569600000000   0.6789601000000001  0.9057759300000000  0.5958828400000000   0.6789601000000001  0.7731841600000000  0.0958828400000000   0.6600819700000000  0.7317738499999999  0.8068569600000000vasp-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