# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/559f160b-3bb1-4963-9850-177f76bf979f/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 Ta4Cu2O11 / C2/c (15) / materials id 676563](https://mdr.nims.go.jp/datasets/af0acd49-64fd-4135-a9b8-280903ecb3d1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  88</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 Ta Cu O   1.0    10.7154456699999994    0.0000000000000000   -0.0221775400000000     0.0000000000000000    6.2167605799999999    0.0000000000000000    -3.5443636399999998    0.0000000000000000   12.5005609599999996 Ta Cu O  16   8  44Direct   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.1830743200000000  0.0525052000000000  0.7510960300000000   0.3169256800000000  0.5525051999999999  0.7489039700000000   0.5000000000000000  0.0983134600000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.4016865400000000  0.2500000000000000   0.1830743200000000  0.9474948000000000  0.2510960300000000   0.3169256800000000  0.4474948000000000  0.2489039700000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.6830743200000000  0.5525051999999999  0.7510960300000000   0.8169256800000000  0.0525052000000000  0.7489039700000000   0.0000000000000000  0.5983134600000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.9016865400000000  0.2500000000000000   0.6830743200000000  0.4474948000000000  0.2510960300000000   0.8169256800000000  0.9474948000000000  0.2489039700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6561111600000000  0.2349110000000000  0.7209323800000000   0.3740523300000000  0.1389759300000000  0.2490718600000000   0.5000000000000000  0.5129658000000000  0.2500000000000000   0.2346131100000000  0.9897354500000000  0.9010136100000000   0.3420113800000000  0.5834066500000000  0.9099950800000000   0.5811260300000001  0.1304100300000000  0.9074908300000000   0.1259476700000000  0.3610240700000000  0.7509281400000000   0.3438888400000000  0.2349110000000000  0.7790676200000000   0.8740523300000000  0.3610240700000000  0.7490718599999999   0.0000000000000000  0.9870342000000000  0.7500000000000000   0.1579886200000000  0.0834066500000000  0.5900049199999999   0.2653868900000000  0.4897354500000000  0.5989863900000000   0.4188739700000000  0.1304100300000000  0.5925091700000000   0.0811260300000000  0.3695899700000000  0.4074908300000000   0.2346131100000000  0.0102645500000000  0.4010136100000000   0.3420113800000000  0.4165933500000000  0.4099950800000000   0.6259476700000000  0.1389759300000000  0.2509281400000000   0.1561111600000000  0.2650890000000000  0.2209323800000000   0.9188739700000000  0.3695899700000000  0.0925091700000000   0.1579886200000000  0.9165933500000000  0.0900049200000000   0.2653868900000000  0.5102645500000000  0.0989863900000000   0.8438888400000000  0.2650890000000000  0.2790676200000000   0.1561111600000000  0.7349110000000000  0.7209323800000000   0.8740523300000000  0.6389759300000000  0.2490718600000000   0.0000000000000000  0.0129658000000000  0.2500000000000000   0.7346131100000000  0.4897354500000000  0.9010136100000000   0.8420113800000000  0.0834066500000000  0.9099950800000000   0.0811260300000000  0.6304100300000000  0.9074908300000000   0.6259476700000000  0.8610240700000000  0.7509281400000000   0.8438888400000000  0.7349110000000000  0.7790676200000000   0.3740523300000000  0.8610240700000000  0.7490718599999999   0.5000000000000000  0.4870342000000000  0.7500000000000000   0.6579886200000000  0.5834066500000000  0.5900049199999999   0.7653868900000000  0.9897354500000000  0.5989863900000000   0.9188739700000000  0.6304100300000000  0.5925091700000000   0.5811260300000001  0.8695899700000000  0.4074908300000000   0.7346131100000000  0.5102645500000000  0.4010136100000000   0.8420113800000000  0.9165933500000000  0.4099950800000000   0.1259476700000000  0.6389759300000000  0.2509281400000000   0.6561111600000000  0.7650890000000000  0.2209323800000000   0.4188739700000000  0.8695899700000000  0.0925091700000000   0.6579886200000000  0.4165933500000000  0.0900049200000000   0.7653868900000000  0.0102645500000000  0.0989863900000000   0.3438888400000000  0.7650890000000000  0.2790676200000000vasp-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     2 0.000 0.000 0.000