# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6090a18-325f-41ea-84dc-0b0138957a4c/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 LuTa7O19 / P-6c2 (188) / materials id 780049](https://mdr.nims.go.jp/datasets/0912731c-e022-456b-993f-3da95c1c31f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  14</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  38</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     6.1873379100000001    0.0000000000000000    0.0000000000000000    -3.0936689600000000    5.3583918099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.8711597699999984 Lu Ta O   2  14  38Direct   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.6367978700000000  0.9987677800000000  0.3446889000000000   0.6367978700000000  0.9987677800000000  0.1553111000000000   0.3619699100000000  0.9987677800000000  0.8446889000000000   0.3619699100000000  0.9987677800000000  0.6553111000000000   0.0012322200000000  0.3632021300000000  0.8446889000000000   0.0012322200000000  0.3632021300000000  0.6553111000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.0012322200000000  0.6380300900000000  0.1553111000000000   0.0012322200000000  0.6380300900000000  0.3446889000000000   0.3619699100000000  0.3632021300000000  0.1553111000000000   0.3619699100000000  0.3632021300000000  0.3446889000000000   0.6367978700000000  0.6380300900000000  0.8446889000000000   0.6367978700000000  0.6380300900000000  0.6553111000000000   0.2482604300000000  0.2476325000000000  0.6528848300000001   0.2482604300000000  0.2476325000000000  0.8471151700000000   0.3785604400000000  0.4244023600000000  0.2500000000000000   0.9993720699999999  0.2476325000000000  0.3471151700000000   0.9993720699999999  0.2476325000000000  0.1528848300000000   0.5755976400000000  0.6214395600000000  0.7500000000000000   0.7523675000000000  0.7517395700000000  0.1528848300000000   0.7523675000000000  0.7517395700000000  0.3471151700000000   0.0458419100000000  0.4244023600000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.1296380900000000   0.3333333300000000  0.6666666700000000  0.8703619100000000   0.3333333300000000  0.6666666700000000  0.6296380900000000   0.3333333300000000  0.6666666700000000  0.3703619100000000   0.0458419100000000  0.6214395600000000  0.2500000000000000   0.7523675000000000  0.0006279300000000  0.6528848300000001   0.7523675000000000  0.0006279300000000  0.8471151700000000   0.5755976400000000  0.9541580900000000  0.2500000000000000   0.6095235000000000  0.0389325600000000  0.0550537200000000   0.6095235000000000  0.0389325600000000  0.4449462800000000   0.9993720699999999  0.7517395700000000  0.6528848300000001   0.9993720699999999  0.7517395700000000  0.8471151700000000   0.3785604400000000  0.9541580900000000  0.7500000000000000   0.4294090600000000  0.0389325600000000  0.9449462800000000   0.4294090600000000  0.0389325600000000  0.5550537200000000   0.2482604300000000  0.0006279300000000  0.3471151700000000   0.2482604300000000  0.0006279300000000  0.1528848300000000   0.9610674400000000  0.3904765000000000  0.5550537200000000   0.9610674400000000  0.3904765000000000  0.9449462800000000   0.6666666700000000  0.3333333300000000  0.3338186200000000   0.6666666700000000  0.3333333300000000  0.8338186200000000   0.6666666700000000  0.3333333300000000  0.6661813800000000   0.6666666700000000  0.3333333300000000  0.1661813800000000   0.9610674400000000  0.5705909400000000  0.0550537200000000   0.9610674400000000  0.5705909400000000  0.4449462800000000   0.4294090600000000  0.3904765000000000  0.0550537200000000   0.4294090600000000  0.3904765000000000  0.4449462800000000   0.6095235000000000  0.5705909400000000  0.9449462800000000   0.6095235000000000  0.5705909400000000  0.5550537200000000vasp-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