# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1f8d6272-86e6-46ed-b6ae-2a4bbd987e12/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 LiTa3O8 / C2/c (15) / materials id 7638](https://mdr.nims.go.jp/datasets/7d418086-65fb-46d4-b001-cd371094dc4b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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     9.4149139599999998    0.0000000000000000    0.0173547100000000     0.0000000000000000   11.5455806899999995    0.0000000000000000    -0.0843517300000000    0.0000000000000000    5.0445723300000003 Li O Ta   4  32  12Direct   0.5000000000000000  0.6584966100000000  0.7500000000000000   0.5000000000000000  0.3415033900000000  0.2500000000000000   0.0000000000000000  0.1584966100000000  0.7500000000000000   0.0000000000000000  0.8415033900000000  0.2500000000000000   0.6167384800000000  0.3028657000000000  0.6045507700000000   0.3832615200000000  0.3028657000000000  0.8954492300000000   0.3832615200000000  0.6971343000000000  0.3954492300000000   0.6167384800000000  0.6971343000000000  0.1045507700000000   0.8549075300000000  0.9502259000000000  0.4344370100000000   0.1450924700000000  0.9502259000000000  0.0655629900000000   0.1450924700000000  0.0497741000000000  0.5655629900000000   0.8549075300000000  0.0497741000000000  0.9344370100000000   0.3841173800000000  0.1777205200000000  0.4237484900000000   0.6158826200000000  0.1777205200000000  0.0762515100000000   0.6158826200000000  0.8222794800000000  0.5762515100000001   0.3841173800000000  0.8222794800000000  0.9237484900000000   0.6333579899999999  0.9372235100000000  0.0831001300000000   0.3666420100000000  0.9372235100000000  0.4168998700000000   0.3666420100000000  0.0627764900000000  0.9168998700000000   0.6333579899999999  0.0627764900000000  0.5831001300000000   0.1167384800000000  0.8028657000000000  0.6045507700000000   0.8832615200000000  0.8028657000000000  0.8954492300000000   0.8832615200000000  0.1971343000000000  0.3954492300000000   0.1167384800000000  0.1971343000000000  0.1045507700000000   0.3549075300000000  0.4502259000000000  0.4344370100000000   0.6450924700000000  0.4502259000000000  0.0655629900000000   0.6450924700000000  0.5497741000000000  0.5655629900000000   0.3549075300000000  0.5497741000000000  0.9344370100000000   0.8841173800000000  0.6777205200000000  0.4237484900000000   0.1158826200000000  0.6777205200000000  0.0762515100000000   0.1158826200000000  0.3222794800000000  0.5762515100000001   0.8841173800000000  0.3222794800000000  0.9237484900000000   0.1333579900000000  0.4372235100000000  0.0831001300000000   0.8666420100000000  0.4372235100000000  0.4168998700000000   0.8666420100000000  0.5627764900000001  0.9168998700000000   0.1333579900000000  0.5627764900000001  0.5831001300000000   0.5000000000000000  0.1702750600000000  0.7500000000000000   0.5000000000000000  0.8297249400000000  0.2500000000000000   0.2410865800000000  0.9143736300000000  0.7459124900000000   0.7589134200000001  0.9143736300000000  0.7540875100000000   0.7589134200000001  0.0856263700000000  0.2540875100000000   0.2410865800000000  0.0856263700000000  0.2459124900000000   0.0000000000000000  0.6702750600000000  0.7500000000000000   0.0000000000000000  0.3297249400000000  0.2500000000000000   0.7410865799999999  0.4143736300000000  0.7459124900000000   0.2589134200000000  0.4143736300000000  0.7540875100000000   0.2589134200000000  0.5856263700000000  0.2540875100000000   0.7410865799999999  0.5856263700000000  0.2459124900000000vasp-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     2     2     4 0.000 0.000 0.000