# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3513884f-e579-41d9-bd8e-b07d7e989b81/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 Ti3N2O3 / Cmcm (63) / materials id 755054](https://mdr.nims.go.jp/datasets/e3c5ae7e-8cfb-49a1-88ac-89152f497c3f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</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>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</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 N O   1.0     3.8139106599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7143705899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7973810599999993 Ti N O  12   8  12Direct   0.5000000000000000  0.6999166800000001  0.7500000000000000   0.5000000000000000  0.6437662100000000  0.4473042000000000   0.5000000000000000  0.6437662100000000  0.0526958000000000   0.0000000000000000  0.8000833199999999  0.2500000000000000   0.0000000000000000  0.8562337900000000  0.5526958000000000   0.0000000000000000  0.8562337900000000  0.9473042000000000   0.0000000000000000  0.1999166800000000  0.7500000000000000   0.0000000000000000  0.1437662100000000  0.4473042000000000   0.0000000000000000  0.1437662100000000  0.0526958000000000   0.5000000000000000  0.3000833200000000  0.2500000000000000   0.5000000000000000  0.3562337900000000  0.5526958000000000   0.5000000000000000  0.3562337900000000  0.9473042000000000   0.5000000000000000  0.8077842900000000  0.9232963000000000   0.5000000000000000  0.8077842900000000  0.5767036999999999   0.0000000000000000  0.6922157099999999  0.0767037000000000   0.0000000000000000  0.6922157099999999  0.4232963000000000   0.0000000000000000  0.3077842900000000  0.9232963000000000   0.0000000000000000  0.3077842900000000  0.5767036999999999   0.5000000000000000  0.1922157100000000  0.0767037000000000   0.5000000000000000  0.1922157100000000  0.4232963000000000   0.5000000000000000  0.7482845700000000  0.2500000000000000   0.5000000000000000  0.5447675400000001  0.6187555100000000   0.5000000000000000  0.5447675400000001  0.8812444900000000   0.0000000000000000  0.9552324599999999  0.3812444900000000   0.0000000000000000  0.7517154300000000  0.7500000000000000   0.0000000000000000  0.9552324599999999  0.1187555100000000   0.0000000000000000  0.2482845700000000  0.2500000000000000   0.0000000000000000  0.0447675400000000  0.6187555100000000   0.0000000000000000  0.0447675400000000  0.8812444900000000   0.5000000000000000  0.4552324600000000  0.3812444900000000   0.5000000000000000  0.2517154300000000  0.7500000000000000   0.5000000000000000  0.4552324600000000  0.1187555100000000vasp-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     5     2     2 0.000 0.000 0.000