# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c182377b-ae77-4b40-8f66-d009a485c131/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 TaCuO3 / C2/m (12) / materials id 756050](https://mdr.nims.go.jp/datasets/5c58d5b3-9339-4dd1-ad20-2f4463c43202)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>  48</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     9.5104011400000008    0.0000000000000000    0.0165647100000000     0.0000000000000000    8.5269694600000001    0.0000000000000000    -0.0157575300000000    0.0000000000000000    6.7439961500000001 Ta Cu O   8   8  24Direct   0.2510021000000000  0.0000000000000000  0.2310340500000000   0.5000000000000000  0.7003708399999999  0.0000000000000000   0.5000000000000000  0.2996291600000000  0.0000000000000000   0.7489979000000000  0.0000000000000000  0.7689659500000000   0.7510021000000000  0.5000000000000000  0.2310340500000000   0.0000000000000000  0.2003708400000000  0.0000000000000000   0.0000000000000000  0.7996291600000001  0.0000000000000000   0.2489979000000000  0.5000000000000000  0.7689659500000000   0.2152468300000000  0.0000000000000000  0.7020670800000000   0.5000000000000000  0.6511784600000000  0.5000000000000000   0.5000000000000000  0.3488215400000000  0.5000000000000000   0.7847531700000000  0.0000000000000000  0.2979329200000000   0.7152468300000000  0.5000000000000000  0.7020670800000000   0.0000000000000000  0.1511784600000000  0.5000000000000000   0.0000000000000000  0.8488215400000000  0.5000000000000000   0.2847531700000000  0.5000000000000000  0.2979329200000000   0.1286497700000000  0.0000000000000000  0.9439156600000000   0.3195977100000000  0.0000000000000000  0.4822496800000000   0.3680631500000000  0.8390150500000000  0.1088516200000000   0.3680631500000000  0.1609849500000000  0.1088516200000000   0.4047242700000000  0.6639530700000000  0.7400441700000000   0.4047242700000000  0.3360469300000000  0.7400441700000000   0.5952757300000000  0.3360469300000000  0.2599558300000000   0.5952757300000000  0.6639530700000000  0.2599558300000000   0.6319368500000000  0.1609849500000000  0.8911483800000000   0.6319368500000000  0.8390150500000000  0.8911483800000000   0.6804022900000000  0.0000000000000000  0.5177503200000000   0.8713502300000000  0.0000000000000000  0.0560843400000000   0.6286497700000000  0.5000000000000000  0.9439156600000000   0.8195977100000000  0.5000000000000000  0.4822496800000000   0.8680631500000000  0.3390150500000000  0.1088516200000000   0.8680631500000000  0.6609849500000000  0.1088516200000000   0.9047242700000000  0.1639530700000000  0.7400441700000000   0.9047242700000000  0.8360469300000000  0.7400441700000000   0.0952757300000000  0.8360469300000000  0.2599558300000000   0.0952757300000000  0.1639530700000000  0.2599558300000000   0.1319368500000000  0.6609849500000000  0.8911483800000000   0.1319368500000000  0.3390150500000000  0.8911483800000000   0.1804022900000000  0.5000000000000000  0.5177503200000000   0.3713502300000000  0.5000000000000000  0.0560843400000000vasp-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     2     3 0.000 0.000 0.000