# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96b5af0f-905e-4fea-9504-cc54eb1ae61c/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 Sr6La2Ta3Al5O24 / R-3m (166) / materials id 676456](https://mdr.nims.go.jp/datasets/e28e475a-ffe3-47fc-b825-c123bcac3e48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   9</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  15</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Sr La Ta Al O   1.0     5.4556900800000001    0.0000000000000000    0.0000000000000000    -2.7278450400000001    4.7247662000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   53.6192466400000001 Sr La Ta Al O  18   6   9  15  72Direct   0.6666666700000000  0.3333333300000000  0.7703592800000000   0.3333333300000000  0.6666666700000000  0.7264706300000000   0.3333333300000000  0.6666666700000000  0.8543945500000000   0.0000000000000000  0.0000000000000000  0.8122721200000000   0.0000000000000000  0.0000000000000000  0.9401960300000000   0.6666666700000000  0.3333333300000000  0.8963073800000000   0.3333333300000000  0.6666666700000000  0.1036926200000000   0.0000000000000000  0.0000000000000000  0.0598039700000000   0.0000000000000000  0.0000000000000000  0.1877278800000000   0.6666666700000000  0.3333333300000000  0.1456054500000000   0.6666666700000000  0.3333333300000000  0.2735293700000000   0.3333333300000000  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0.6625766900000001  0.8312883400000000  0.2724560000000000   0.8301595200000000  0.1698404800000000  0.2293122100000000   0.1687116600000000  0.3374233100000000  0.2724560000000000   0.4976688000000000  0.9953376100000000  0.3135272700000000   0.8356645300000000  0.1643354700000000  0.3531393900000000   0.1646216800000000  0.3292433500000000  0.3942106700000000   0.8356645300000000  0.6713290599999999  0.3531393900000000   0.0046623900000000  0.5023312000000000  0.3135272700000000   0.5031738200000000  0.4968261800000000  0.4373544600000000   0.8300801300000000  0.6601602600000001  0.4785482300000000   0.3286709400000000  0.1643354700000000  0.3531393900000000   0.5031738200000000  0.0063476300000000  0.4373544600000000   0.6707566500000000  0.8353783200000000  0.3942106700000000   0.1699198700000000  0.8300801300000000  0.5214517700000000   0.4976688000000000  0.5023312000000000  0.3135272700000000   0.4968261800000000  0.9936523700000000  0.5626455400000000   0.9936523700000000  0.4968261800000000  0.4373544600000000   0.1699198700000000  0.3398397400000000  0.5214517700000000   0.3398397400000000  0.1699198700000000  0.4785482300000000   0.8353783200000000  0.1646216800000000  0.6057893300000000   0.1646216800000000  0.8353783200000000  0.3942106700000000   0.6601602600000001  0.8300801300000000  0.5214517700000000   0.0063476300000000  0.5031738200000000  0.5626455400000000   0.8300801300000000  0.1699198700000000  0.4785482300000000   0.3292433500000000  0.1646216800000000  0.6057893300000000   0.4968261800000000  0.5031738200000000  0.5626455400000000   0.8353783200000000  0.6707566500000000  0.6057893300000000vasp-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