# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f94bff08-3d8d-4558-bf67-8f6b353d8728/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 Li7TaO6 / R3 (146) / materials id 28891](https://mdr.nims.go.jp/datasets/fc5766cd-91b7-4872-9f43-3b7ec9effd1b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  21</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   3</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O Ta   1.0     5.5238621300000004    0.0000000000000000    0.0000000000000000    -2.7619310600000002    4.7838049299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5397946000000005 Li O Ta  21  18   3Direct   0.3826478000000000  0.3894660100000000  0.1154651800000000   0.6105339900000000  0.9931817900000000  0.1154651800000000   0.0068182100000000  0.6173522000000000  0.1154651800000000   0.2703663500000000  0.9838326500000000  0.2183577200000000   0.0161673500000000  0.2865337000000000  0.2183577200000000   0.7134663000000000  0.7296336500000000  0.2183577200000000   0.3333333300000000  0.6666666700000000  0.3210251300000000   0.0493144600000000  0.7227993400000000  0.4487985100000000   0.2772006600000000  0.3265151200000000  0.4487985100000000   0.6734848800000000  0.9506855400000001  0.4487985100000000   0.9370330200000000  0.3171659800000000  0.5516910500000001   0.6828340200000000  0.6198670300000000  0.5516910500000001   0.3801329700000000  0.0629669800000000  0.5516910500000001   0.0000000000000000  0.0000000000000000  0.6543584700000000   0.7159811300000001  0.0561326700000000  0.7821318500000000   0.9438673300000000  0.6598484600000001  0.7821318500000000   0.3401515400000000  0.2840188700000000  0.7821318500000000   0.6036996800000001  0.6504993200000000  0.8850243900000000   0.3495006800000000  0.9532003700000000  0.8850243900000000   0.0467996300000000  0.3963003200000000  0.8850243900000000   0.6666666700000000  0.3333333300000000  0.9876918000000000   0.6315402500000000  0.0201506800000000  0.2527057200000000   0.3886104200000000  0.3684597500000000  0.2527057200000000   0.9798493200000000  0.6113895800000000  0.2527057200000000   0.7151421800000000  0.7051690700000000  0.0821054000000000   0.2948309300000000  0.0099731200000000  0.0821054000000000   0.9900268800000001  0.2848578200000000  0.0821054000000000   0.2982069100000000  0.3534840200000000  0.5860390600000001   0.0552770900000000  0.7017930900000000  0.5860390600000001   0.6465159800000000  0.9447229100000000  0.5860390600000001   0.3818088500000000  0.0385024000000000  0.4154387300000000   0.9614976000000000  0.3433064500000000  0.4154387300000000   0.6566935500000000  0.6181911500000000  0.4154387300000000   0.9648735800000000  0.6868173500000000  0.9193723900000000   0.7219437600000000  0.0351264200000000  0.9193723900000000   0.3131826500000000  0.2780562400000000  0.9193723900000000   0.0484755200000000  0.3718357300000000  0.7487720600000001   0.6281642700000001  0.6766397800000000  0.7487720600000001   0.3233602200000000  0.9515244800000000  0.7487720600000001   0.0000000000000000  0.0000000000000000  0.0012394700000000   0.6666666700000000  0.3333333300000000  0.3345728000000000   0.3333333300000000  0.6666666700000000  0.6679061399999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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