# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7a3705e-d7b9-41c1-8199-82f14da8e9df/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 LuTa3O9 / Pnma (62) / materials id 771005](https://mdr.nims.go.jp/datasets/3118515e-3e54-4c4f-812f-ae4f1d021627)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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>    <rc><c>  72</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     6.3272878400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5168236500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3597525499999996 Lu Ta O   4  12  36Direct   0.5604356800000000  0.2500000000000000  0.9643800300000001   0.9395643200000000  0.7500000000000000  0.4643800300000000   0.0604356800000000  0.2500000000000000  0.5356199699999999   0.4395643200000000  0.7500000000000000  0.0356199700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6910033500000000  0.0030004500000000  0.2102726500000000   0.6910033500000000  0.4969995500000000  0.2102726500000000   0.8089966500000000  0.5030004500000000  0.7102726500000001   0.8089966500000000  0.9969995500000000  0.7102726500000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1910033500000000  0.0030004500000000  0.2897273500000000   0.1910033500000000  0.4969995500000000  0.2897273500000000   0.3089966500000000  0.5030004500000000  0.7897273499999999   0.3089966500000000  0.9969995500000000  0.7897273499999999   0.5049479900000000  0.0541492300000000  0.3417696900000000   0.5049479900000000  0.4458507700000000  0.3417696900000000   0.5790587000000000  0.7500000000000000  0.4688809600000000   0.6176398500000000  0.0464485300000000  0.8316612600000000   0.6176398500000000  0.4535514700000000  0.8316612600000000   0.6399728400000000  0.2500000000000000  0.1588592600000000   0.6966119900000001  0.7500000000000000  0.1874829900000000   0.6988366300000000  0.5345679800000001  0.0331038700000000   0.6988366300000000  0.9654320199999999  0.0331038700000000   0.8011633700000000  0.4654320200000000  0.5331038699999999   0.8011633700000000  0.0345679800000000  0.5331038699999999   0.8033880100000000  0.2500000000000000  0.6874829900000000   0.8600271600000000  0.7500000000000000  0.6588592600000001   0.8823601500000000  0.5464485299999999  0.3316612600000000   0.8823601500000000  0.9535514700000000  0.3316612600000000   0.9209413000000000  0.2500000000000000  0.9688809600000000   0.9950520100000000  0.5541492299999999  0.8417696900000000   0.9950520100000000  0.9458507700000000  0.8417696900000000   0.0049479900000000  0.0541492300000000  0.1582303100000000   0.0049479900000000  0.4458507700000000  0.1582303100000000   0.0790587000000000  0.7500000000000000  0.0311190400000000   0.1176398500000000  0.0464485300000000  0.6683387400000000   0.1176398500000000  0.4535514700000000  0.6683387400000000   0.1399728400000000  0.2500000000000000  0.3411407400000000   0.1966119900000000  0.7500000000000000  0.3125170100000000   0.1988366300000000  0.5345679800000001  0.4668961300000000   0.1988366300000000  0.9654320199999999  0.4668961300000000   0.3011633700000000  0.0345679800000000  0.9668961300000000   0.3011633700000000  0.4654320200000000  0.9668961300000000   0.3033880100000000  0.2500000000000000  0.8125170100000000   0.3600271600000000  0.7500000000000000  0.8411407399999999   0.3823601500000000  0.5464485299999999  0.1683387400000000   0.3823601500000000  0.9535514700000000  0.1683387400000000   0.4209413000000000  0.2500000000000000  0.5311190400000000   0.4950520100000000  0.5541492299999999  0.6582303100000000   0.4950520100000000  0.9458507700000000  0.6582303100000000vasp-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     3     2 0.000 0.000 0.000