# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14c4b148-1cae-41d0-9656-1d54fb48a0c3/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 Ta7Cu3O19 / P6_3/m (176) / materials id 28752](https://mdr.nims.go.jp/datasets/33ba0b99-c74c-41fd-ab35-396bc3ef59a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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>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 O Cu Ta   1.0     6.2105206099999997    0.0000000700000000    0.0000000000000000    -3.1052603599999999    5.3784685799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.2534187999999986 O Cu Ta  38   6  14Direct   0.2874048800000000  0.9228739300000000  0.7500000000000000   0.3645309500000000  0.2874048800000000  0.2500000000000000   0.9228739300000000  0.6354690500000000  0.2500000000000000   0.0771260700000000  0.3645309500000000  0.7500000000000000   0.6354690500000000  0.7125951200000000  0.7500000000000000   0.7125951200000000  0.0771260700000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.3375541000000000   0.0000000000000000  0.0000000000000000  0.8375541000000000   0.0000000000000000  0.0000000000000000  0.6624459000000000   0.0000000000000000  0.0000000000000000  0.1624459000000000   0.3339230700000000  0.9167686300000000  0.3453900400000000   0.4171544400000000  0.3339230700000000  0.8453900400000001   0.9167686300000000  0.5828455600000000  0.8453900400000001   0.0832313700000000  0.4171544400000000  0.3453900400000000   0.5828455600000000  0.6660769300000000  0.3453900400000000   0.6660769300000000  0.0832313700000000  0.8453900400000001   0.6660769300000000  0.0832313700000000  0.6546099599999999   0.5828455600000000  0.6660769300000000  0.1546099600000000   0.0832313700000000  0.4171544400000000  0.1546099600000000   0.9167686300000000  0.5828455600000000  0.6546099599999999   0.7491752500000000  0.0263043900000000  0.0563776600000000   0.7228708600000000  0.7491752500000000  0.5563776600000000   0.0263043900000000  0.2771291400000000  0.5563776600000000   0.9736956100000000  0.7228708600000000  0.0563776600000000   0.2771291400000000  0.2508247500000000  0.0563776600000000   0.2508247500000000  0.9736956100000000  0.5563776600000000   0.2508247500000000  0.9736956100000000  0.9436223400000000   0.2771291400000000  0.2508247500000000  0.4436223400000000   0.9736956100000000  0.7228708600000000  0.4436223400000000   0.0263043900000000  0.2771291400000000  0.9436223400000000   0.7228708600000000  0.7491752500000000  0.9436223400000000   0.7491752500000000  0.0263043900000000  0.4436223400000000   0.6666666700000000  0.3333333300000000  0.1356417100000000   0.3333333300000000  0.6666666700000000  0.6356417100000000   0.3333333300000000  0.6666666700000000  0.8643582900000000   0.6666666700000000  0.3333333300000000  0.3643582900000000   0.3339230700000000  0.9167686300000000  0.1546099600000000   0.4171544400000000  0.3339230700000000  0.6546099599999999   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6961391500000000  0.0323591100000000  0.3434543900000000   0.6637800500000000  0.6961391500000000  0.8434543900000000   0.0323591100000000  0.3362199500000000  0.8434543900000000   0.9676408900000000  0.6637800500000000  0.3434543900000000   0.3362199500000000  0.3038608500000000  0.3434543900000000   0.3038608500000000  0.9676408900000000  0.8434543900000000   0.3038608500000000  0.9676408900000000  0.6565456100000000   0.3362199500000000  0.3038608500000000  0.1565456100000000   0.9676408900000000  0.6637800500000000  0.1565456100000000   0.0323591100000000  0.3362199500000000  0.6565456100000000   0.6637800500000000  0.6961391500000000  0.6565456100000000   0.6961391500000000  0.0323591100000000  0.1565456100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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