# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19915fb0-a029-4e9c-82f3-a1d632dddf0c/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 TiNb2O7 / Cm (8) / materials id 758243](https://mdr.nims.go.jp/datasets/b119afc6-5026-4ad7-9de6-58fcb9352d47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  84</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 Ti Nb O   1.0    20.6204047499999987    0.0000000000000000    0.0013081200000000     0.0000000000000000    3.7921022099999999    0.0000000000000000    -6.0536687499999999    0.0000000000000000   10.4226984500000004 Ti Nb O   6  12  42Direct   0.0788460500000000  0.0000000000000000  0.6398414100000001   0.9997193400000000  0.0000000000000000  0.9956190200000000   0.7908702400000001  0.5000000000000000  0.3616461600000000   0.5788460500000000  0.5000000000000000  0.6398414100000001   0.4997193400000000  0.5000000000000000  0.9956190200000000   0.2908702400000000  0.0000000000000000  0.3616461600000000   0.8913904800000000  0.0000000000000000  0.6296025900000000   0.8210423300000000  0.0000000000000000  0.0047891100000000   0.2056579800000000  0.5000000000000000  0.6363676600000000   0.9243947900000000  0.0000000000000000  0.3726992600000000   0.6819535200000000  0.5000000000000000  0.0013841200000000   0.1094843100000000  0.0000000000000000  0.3612230600000000   0.3913904800000000  0.5000000000000000  0.6296025900000000   0.3210423300000000  0.5000000000000000  0.0047891100000000   0.7056579800000000  0.0000000000000000  0.6363676600000000   0.4243947900000000  0.5000000000000000  0.3726992600000000   0.1819535200000000  0.0000000000000000  0.0013841200000000   0.6094843100000000  0.5000000000000000  0.3612230600000000   0.9488577300000000  0.0000000000000000  0.8010154800000000   0.2929563800000000  0.0000000000000000  0.9993175000000000   0.1266783800000000  0.0000000000000000  0.8098198599999999   0.8696715200000000  0.5000000000000000  0.5761205899999999   0.4022445900000000  0.5000000000000000  0.9868974000000000   0.7071432000000000  0.5000000000000000  0.3781578700000000   0.9755598700000000  0.0000000000000000  0.5840869700000000   0.2525518000000000  0.5000000000000000  0.8104083600000000   0.4989982500000000  0.0000000000000000  0.9955093200000000   0.8259222300000000  0.0000000000000000  0.4010669600000000   0.0970261900000000  0.5000000000000000  0.6244252600000000   0.9023261200000000  0.5000000000000000  0.3815746800000000   0.1718495900000000  0.0000000000000000  0.5975178600000000   0.7496525400000000  0.5000000000000000  0.1942230800000000   0.0262916000000000  0.0000000000000000  0.4196455000000000   0.2891092900000000  0.5000000000000000  0.6145502300000000   0.5981206700000000  0.5000000000000000  0.0126031400000000   0.1256758400000000  0.5000000000000000  0.4198509700000000   0.8774699900000000  0.0000000000000000  0.1944981300000000   0.7107170800000000  0.0000000000000000  0.0040884100000000   0.0478207500000000  0.0000000000000000  0.1914520700000000   0.4488577300000000  0.5000000000000000  0.8010154800000000   0.7929563800000000  0.5000000000000000  0.9993175000000000   0.6266783800000000  0.5000000000000000  0.8098198599999999   0.3696715200000000  0.0000000000000000  0.5761205899999999   0.9022445900000000  0.0000000000000000  0.9868974000000000   0.2071432000000000  0.0000000000000000  0.3781578700000000   0.4755598700000000  0.5000000000000000  0.5840869700000000   0.7525518000000000  0.0000000000000000  0.8104083600000000   0.9989982500000000  0.5000000000000000  0.9955093200000000   0.3259222300000000  0.5000000000000000  0.4010669600000000   0.5970261900000000  0.0000000000000000  0.6244252600000000   0.4023261200000000  0.0000000000000000  0.3815746800000000   0.6718495900000000  0.5000000000000000  0.5975178600000000   0.2496525400000000  0.0000000000000000  0.1942230800000000   0.5262916000000000  0.5000000000000000  0.4196455000000000   0.7891092900000000  0.0000000000000000  0.6145502300000000   0.0981206700000000  0.0000000000000000  0.0126031400000000   0.6256758400000000  0.0000000000000000  0.4198509700000000   0.3774699900000000  0.5000000000000000  0.1944981300000000   0.2107170800000000  0.5000000000000000  0.0040884100000000   0.5478207500000001  0.5000000000000000  0.1914520700000000vasp-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     2 0.000 0.000 0.000