# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c54c94dd-a44c-45a5-bd92-950ec6ac8e84/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 La3TaO7 / Cmcm (63) / materials id 31415](https://mdr.nims.go.jp/datasets/6ff42b74-f76f-4dca-8273-6619fde64ab6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  56</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 La Ta O   1.0    11.1057917600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5080519499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7399384700000002 La Ta O  12   4  28Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2267257000000000  0.7016836500000000  0.7500000000000000   0.7732743000000000  0.2983163500000000  0.2500000000000000   0.7732743000000000  0.7016836500000000  0.7500000000000000   0.2267257000000000  0.2983163500000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7267257000000000  0.2016836500000000  0.7500000000000000   0.2732743000000000  0.7983163500000000  0.2500000000000000   0.2732743000000000  0.2016836500000000  0.7500000000000000   0.7267257000000000  0.7983163500000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5642213899999999  0.7500000000000000   0.0000000000000000  0.4357786100000000  0.2500000000000000   0.1250912200000000  0.6871914400000000  0.0335231600000000   0.8749087799999999  0.3128085600000000  0.5335231600000000   0.8749087799999999  0.6871914400000000  0.4664768400000000   0.1250912200000000  0.3128085600000000  0.9664768400000000   0.8749087799999999  0.3128085600000000  0.9664768400000000   0.1250912200000000  0.6871914400000000  0.4664768400000000   0.1250912200000000  0.3128085600000000  0.5335231600000000   0.8749087799999999  0.6871914400000000  0.0335231600000000   0.6296579900000000  0.4753192800000000  0.7500000000000000   0.3703420100000000  0.5246807200000000  0.2500000000000000   0.3703420100000000  0.4753192800000000  0.7500000000000000   0.6296579900000000  0.5246807200000000  0.2500000000000000   0.5000000000000000  0.0642213900000000  0.7500000000000000   0.5000000000000000  0.9357786100000000  0.2500000000000000   0.6250912200000001  0.1871914400000000  0.0335231600000000   0.3749087800000000  0.8128085600000000  0.5335231600000000   0.3749087800000000  0.1871914400000000  0.4664768400000000   0.6250912200000001  0.8128085600000000  0.9664768400000000   0.3749087800000000  0.8128085600000000  0.9664768400000000   0.6250912200000001  0.1871914400000000  0.4664768400000000   0.6250912200000001  0.8128085600000000  0.5335231600000000   0.3749087800000000  0.1871914400000000  0.0335231600000000   0.1296579900000000  0.9753192800000000  0.7500000000000000   0.8703420100000000  0.0246807200000000  0.2500000000000000   0.8703420100000000  0.9753192800000000  0.7500000000000000   0.1296579900000000  0.0246807200000000  0.2500000000000000vasp-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     3     3 0.000 0.000 0.000