# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ac5028a-446d-490b-9f2a-bf8bf0779468/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 Ca3Ta2O8 / Cmce (64) / materials id 769381](https://mdr.nims.go.jp/datasets/3281cc3f-3903-4666-9a50-583e48f18d9a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>  64</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     6.7665736200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5584073099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1881628699999993 Ca Ta O  12   8  32Direct   0.7500000000000000  0.3571637500000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.1428362500000000  0.7500000000000000   0.2500000000000000  0.3571637500000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.1428362500000000  0.7500000000000000   0.2500000000000000  0.8571637500000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.6428362500000000  0.7500000000000000   0.7500000000000000  0.8571637500000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.6428362500000000  0.7500000000000000   0.0000000000000000  0.3862936600000000  0.6176908999999999   0.0000000000000000  0.1137063400000000  0.1176909000000000   0.5000000000000000  0.1137063400000000  0.3823091000000000   0.5000000000000000  0.3862936600000000  0.8823091000000000   0.5000000000000000  0.8862936600000000  0.6176908999999999   0.5000000000000000  0.6137063400000000  0.1176909000000000   0.0000000000000000  0.6137063400000000  0.3823091000000000   0.0000000000000000  0.8862936600000000  0.8823091000000000   0.7223471500000000  0.3862358300000000  0.9996673400000000   0.7776528500000000  0.3862358300000000  0.5003326600000000   0.0000000000000000  0.4960344100000000  0.2509849000000000   0.0000000000000000  0.0039655900000000  0.7509849000000000   0.0000000000000000  0.2595225600000000  0.7214862700000000   0.0000000000000000  0.2404774400000000  0.2214862700000000   0.2223471500000000  0.1137641700000000  0.0003326600000000   0.2223471500000000  0.3862358300000000  0.5003326600000000   0.2776528500000000  0.1137641700000000  0.4996673400000000   0.2776528500000000  0.3862358300000000  0.9996673400000000   0.5000000000000000  0.0039655900000000  0.7490151000000000   0.5000000000000000  0.2404774400000000  0.2785137300000000   0.5000000000000000  0.2595225600000000  0.7785137300000000   0.5000000000000000  0.4960344100000000  0.2490151000000000   0.7223471500000000  0.1137641700000000  0.4996673400000000   0.7776528500000000  0.1137641700000000  0.0003326600000000   0.2223471500000000  0.8862358299999999  0.9996673400000000   0.2776528500000000  0.8862358299999999  0.5003326600000000   0.5000000000000000  0.9960344100000000  0.2509849000000000   0.5000000000000000  0.5039655900000000  0.7509849000000000   0.5000000000000000  0.7595225600000000  0.7214862700000000   0.5000000000000000  0.7404774400000000  0.2214862700000000   0.7223471500000000  0.6137641700000001  0.0003326600000000   0.7223471500000000  0.8862358299999999  0.5003326600000000   0.7776528500000000  0.6137641700000001  0.4996673400000000   0.7776528500000000  0.8862358299999999  0.9996673400000000   0.0000000000000000  0.5039655900000000  0.7490151000000000   0.0000000000000000  0.7404774400000000  0.2785137300000000   0.0000000000000000  0.7595225600000000  0.7785137300000000   0.0000000000000000  0.9960344100000000  0.2490151000000000   0.2223471500000000  0.6137641700000001  0.4996673400000000   0.2776528500000000  0.6137641700000001  0.0003326600000000vasp-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