# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab8e9f3d-eeb1-488c-b538-8d22bf0b06ac/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 / C2/c (15) / materials id 769390](https://mdr.nims.go.jp/datasets/4456e447-f3fc-47eb-ad0f-a20d0832cb31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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     9.8911573199999996    0.0000000000000000    0.0023523100000000     0.0000000000000000    8.7553826899999994    0.0000000000000000    -3.5939988000000000    0.0000000000000000    8.3331307500000005 Ca Ta O  12   8  32Direct   0.8305502499999999  0.5664304700000000  0.9985522300000000   0.0000000000000000  0.2777845100000000  0.2500000000000000   0.1694497500000000  0.5664304700000000  0.5014477700000000   0.8305502499999999  0.4335695300000000  0.4985522300000000   0.0000000000000000  0.7222154900000000  0.7500000000000000   0.1694497500000000  0.4335695300000000  0.0014477700000000   0.3305502500000000  0.0664304700000000  0.9985522300000000   0.5000000000000000  0.7777845100000000  0.2500000000000000   0.6694497500000001  0.0664304700000000  0.5014477700000000   0.3305502500000000  0.9335695300000000  0.4985522300000000   0.5000000000000000  0.2222154900000000  0.7500000000000000   0.6694497500000001  0.9335695300000000  0.0014477700000000   0.9238357300000000  0.8572042800000000  0.3789144600000000   0.9238357300000000  0.1427957200000000  0.8789144600000000   0.0761642700000000  0.8572042800000000  0.1210855400000000   0.0761642700000000  0.1427957200000000  0.6210855399999999   0.4238357300000000  0.3572042800000000  0.3789144600000000   0.4238357300000000  0.6427957200000001  0.8789144600000000   0.5761642700000000  0.3572042800000000  0.1210855400000000   0.5761642700000000  0.6427957200000001  0.6210855399999999   0.1235284100000000  0.8097602600000000  0.3572534300000000   0.1235284100000000  0.1902397400000000  0.8572534300000000   0.7792323900000000  0.4060971300000000  0.1855178600000000   0.9396229600000000  0.6575439300000000  0.4722621100000000   0.9801903700000000  0.0795421500000000  0.3878215000000000   0.7792323900000000  0.5939028700000000  0.6855178600000000   0.9396229600000000  0.3424560700000000  0.9722621100000000   0.0198096300000000  0.0795421500000000  0.1121785000000000   0.9801903700000000  0.9204578500000000  0.8878215000000000   0.0603770400000000  0.6575439300000000  0.0277378900000000   0.2207676100000000  0.4060971300000000  0.3144821400000000   0.0198096300000000  0.9204578500000000  0.6121785000000000   0.0603770400000000  0.3424560700000000  0.5277378900000000   0.2207676100000000  0.5939028700000000  0.8144821400000000   0.8764715900000000  0.8097602600000000  0.1427465700000000   0.8764715900000000  0.1902397400000000  0.6427465700000000   0.6235284100000000  0.3097602600000000  0.3572534300000000   0.6235284100000000  0.6902397400000000  0.8572534300000000   0.2792323900000000  0.9060971300000000  0.1855178600000000   0.4396229600000000  0.1575439300000000  0.4722621100000000   0.4801903700000000  0.5795421500000000  0.3878215000000000   0.2792323900000000  0.0939028700000000  0.6855178600000000   0.4396229600000000  0.8424560700000000  0.9722621100000000   0.5198096300000000  0.5795421500000000  0.1121785000000000   0.4801903700000000  0.4204578500000000  0.8878215000000000   0.5603770400000000  0.1575439300000000  0.0277378900000000   0.7207676100000000  0.9060971300000000  0.3144821400000000   0.5198096300000000  0.4204578500000000  0.6121785000000000   0.5603770400000000  0.8424560700000000  0.5277378900000000   0.7207676100000000  0.0939028700000000  0.8144821400000000   0.3764715900000000  0.3097602600000000  0.1427465700000000   0.3764715900000000  0.6902397400000000  0.6427465700000000vasp-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     2     2 0.000 0.000 0.000