# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6bdafa84-20d1-4975-9bc0-242e89318a1e/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 Lu3TaO7 / Pnma (62) / materials id 779145](https://mdr.nims.go.jp/datasets/eea69a9b-a504-4a36-a724-af1e25f75a50)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 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 Lu Ta O   1.0     7.2003177400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2427675199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3447957400000004 Lu Ta O  12   4  28Direct   0.9814481800000000  0.2500000000000000  0.2024709000000000   0.7484374700000000  0.5219024299999999  0.0330590700000000   0.7484374700000000  0.9780975700000000  0.0330590700000000   0.7515625300000000  0.0219024300000000  0.5330590700000000   0.7515625300000000  0.4780975700000000  0.5330590700000000   0.5185518200000000  0.7500000000000000  0.7024709000000000   0.4814481800000000  0.2500000000000000  0.2975291000000000   0.2484374700000000  0.5219024299999999  0.4669409300000000   0.2484374700000000  0.9780975700000000  0.4669409300000000   0.2515625300000000  0.0219024300000000  0.9669409300000000   0.2515625300000000  0.4780975700000000  0.9669409300000000   0.0185518200000000  0.7500000000000000  0.7975291000000000   0.0037886600000000  0.7500000000000000  0.2486050300000000   0.4962113400000000  0.2500000000000000  0.7486050300000000   0.5037886600000000  0.7500000000000000  0.2513949700000000   0.9962113400000000  0.2500000000000000  0.7513949700000000   0.9581756000000000  0.1232415100000000  0.9591168400000000   0.9581756000000000  0.3767584900000000  0.9591168400000000   0.9546737100000000  0.6059046400000000  0.4081745500000000   0.9546737100000000  0.8940953600000000  0.4081745500000000   0.7509198000000000  0.2500000000000000  0.6477707100000001   0.7392727299999999  0.1159896400000000  0.2684325200000000   0.7392727299999999  0.3840103600000000  0.2684325200000000   0.7607272700000001  0.6159896400000000  0.7684325200000000   0.7607272700000001  0.8840103600000000  0.7684325200000000   0.7490802000000000  0.7500000000000000  0.1477707100000000   0.5453262900000000  0.1059046400000000  0.9081745500000000   0.5453262900000000  0.3940953600000000  0.9081745500000000   0.5418244000000000  0.6232415099999999  0.4591168400000000   0.5418244000000000  0.8767584900000001  0.4591168400000000   0.4581756000000000  0.1232415100000000  0.5408831599999999   0.4581756000000000  0.3767584900000000  0.5408831599999999   0.4546737100000000  0.6059046400000000  0.0918254500000000   0.4546737100000000  0.8940953600000000  0.0918254500000000   0.2509198000000000  0.2500000000000000  0.8522292900000000   0.2392727300000000  0.1159896400000000  0.2315674800000000   0.2392727300000000  0.3840103600000000  0.2315674800000000   0.2607272700000000  0.6159896400000000  0.7315674800000000   0.2607272700000000  0.8840103600000000  0.7315674800000000   0.2490802000000000  0.7500000000000000  0.3522292900000000   0.0453262900000000  0.1059046400000000  0.5918254500000000   0.0453262900000000  0.3940953600000000  0.5918254500000000   0.0418244000000000  0.6232415099999999  0.0408831600000000   0.0418244000000000  0.8767584900000001  0.0408831600000000vasp-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     3     2     3 0.000 0.000 0.000