# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a897fd9-08bb-4a7a-b7ad-bcdeafdfb844/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 Nb2O5 / P2 (3) / materials id 581967](https://mdr.nims.go.jp/datasets/78d8dba1-36a2-4ddf-a0a3-a313a13e2160)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  70</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 Nb O   1.0    19.5719785299999991    0.0000000000000000    0.0112232400000000     0.0000000000000000    3.8470318799999998    0.0000000000000000    -8.9198478100000003    0.0000000000000000   18.5722452199999992 Nb O  28  70Direct   0.8394290200000000  0.9882466000000000  0.8349188600000000   0.5793356100000000  0.4989148300000000  0.7030205199999999   0.9956697700000000  0.0079030700000000  0.7641773199999999   0.8439479599999999  0.9799284400000000  0.5671959500000000   0.3075917000000000  0.0015927900000000  0.6291231200000000   0.0043302300000000  0.0079030700000000  0.2358226800000000   0.8479878800000000  0.9965257100000000  0.3028216900000000   0.2658856500000000  0.4966929300000000  0.8403997400000001   0.6839978900000000  0.9987231100000000  0.6387800800000000   0.3160021100000000  0.9987231100000000  0.3612199200000000   0.1520121200000000  0.9965257100000000  0.6971783100000000   0.4694291500000000  0.9989938400000000  0.5624682200000000 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0.4931460900000000  0.8467757400000000   0.9187427800000000  0.9976370200000000  0.3971344000000000   0.3442582300000000  0.4988141300000000  0.3549373600000000   0.2534919900000000  0.9975753000000001  0.4034539200000000   0.0832734000000000  0.0077035400000000  0.8821362200000000   0.6609777000000000  0.4986359900000000  0.9271944800000000   0.6637195900000000  0.5007379400000000  0.3467594200000000   0.1801018700000000  0.5020366800000000  0.0035675700000000   0.5004081600000000  0.4996860800000000  0.7268593200000000   0.0241510200000000  0.5086947700000000  0.9399095100000000   0.6063456000000000  0.9993599100000000  0.4100159300000000   0.0795213300000000  0.9917329700000000  0.4636386600000000   0.2386549000000000  0.0028140400000000  0.5339595699999999   0.5000000000000000  0.5070876100000000  0.0000000000000000   0.9167266000000001  0.0077035400000000  0.1178637800000000   0.0769634200000000  0.0016419300000000  0.7370532300000000   0.3392081600000000  0.4983161000000000  0.9336663400000000   0.7525688500000001  0.9952800500000000  0.8844375500000000   0.3390223000000000  0.4986359900000000  0.0728055200000000   0.2474311500000000  0.9952800500000000  0.1155624500000000   0.2474771400000000  0.9984530900000000  0.2626551200000000vasp-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     1     5     1 0.000 0.000 0.000