# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7cf8e1ca-9fad-4425-964b-664cd1c7e7d0/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 NbCuO3 / C2/m (12) / materials id 17272](https://mdr.nims.go.jp/datasets/deb94d86-299e-4322-9e58-d2207e0b6777)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Cu Nb   1.0     9.5836992700000003    0.0000000000000000    0.0990469000000000     0.0000000000000000    8.5991756400000003    0.0000000000000000    -0.0174948500000000    0.0000000000000000    6.7466589099999998 O Cu Nb  24   8   8Direct   0.3158084900000000  0.0000000000000000  0.5135375300000000   0.6841915100000000  0.0000000000000000  0.4864624700000000   0.1283926600000000  0.0000000000000000  0.0550434500000000   0.8716073400000000  0.0000000000000000  0.9449565500000000   0.4052727800000000  0.3360592500000000  0.2636341900000000   0.5947272200000000  0.3360592500000000  0.7363658100000000   0.5947272200000000  0.6639407500000001  0.7363658100000000   0.4052727800000000  0.6639407500000001  0.2636341900000000   0.6320460200000000  0.8383741400000000  0.1096106800000000   0.3679539800000000  0.8383741400000000  0.8903893200000000   0.3679539800000000  0.1616258600000000  0.8903893200000000   0.6320460200000000  0.1616258600000000  0.1096106800000000   0.8158084900000000  0.5000000000000000  0.5135375300000000   0.1841915100000000  0.5000000000000000  0.4864624700000000   0.6283926600000000  0.5000000000000000  0.0550434500000000   0.3716073400000000  0.5000000000000000  0.9449565500000000   0.9052727800000000  0.8360592500000000  0.2636341900000000   0.0947272200000000  0.8360592500000000  0.7363658100000000   0.0947272200000000  0.1639407500000000  0.7363658100000000   0.9052727800000000  0.1639407500000000  0.2636341900000000   0.1320460200000000  0.3383741400000000  0.1096106800000000   0.8679539800000000  0.3383741400000000  0.8903893200000000   0.8679539800000000  0.6616258600000000  0.8903893200000000   0.1320460200000000  0.6616258600000000  0.1096106800000000   0.5000000000000000  0.3501112700000000  0.5000000000000000   0.5000000000000000  0.6498887300000000  0.5000000000000000   0.2145758200000000  0.0000000000000000  0.2935941500000000   0.7854241800000000  0.0000000000000000  0.7064058500000000   0.0000000000000000  0.8501112700000000  0.5000000000000000   0.0000000000000000  0.1498887300000000  0.5000000000000000   0.7145758200000000  0.5000000000000000  0.2935941500000000   0.2854241800000000  0.5000000000000000  0.7064058500000000   0.5000000000000000  0.2984970800000000  0.0000000000000000   0.5000000000000000  0.7015029200000000  0.0000000000000000   0.7487979000000000  0.0000000000000000  0.2322000300000000   0.2512021000000000  0.0000000000000000  0.7677999700000000   0.0000000000000000  0.7984970800000000  0.0000000000000000   0.0000000000000000  0.2015029200000000  0.0000000000000000   0.2487979000000000  0.5000000000000000  0.2322000300000000   0.7512021000000000  0.5000000000000000  0.7677999700000000vasp-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