# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab338dc6-77d2-4b6e-a544-735bb3f8428a/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 / Cm (8) / materials id 849335](https://mdr.nims.go.jp/datasets/1b25ea4d-ce31-4dfe-8721-84726a9a126c)

## 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     9.7767622599999999    0.0000000000000000   -0.0042820800000000     0.0000000000000000    3.7788642600000002    0.0000000000000000    -0.0909988100000000    0.0000000000000000    9.8579002100000004 Ti N O  12   8  12Direct   0.1910471700000000  0.0000000000000000  0.2488230200000000   0.1439532700000000  0.0000000000000000  0.9460356300000000   0.1353509600000000  0.0000000000000000  0.5537229200000000   0.2985775400000000  0.5000000000000000  0.7477418400000000   0.3557079200000000  0.5000000000000000  0.0496502800000000   0.3641901800000000  0.5000000000000000  0.4435111700000000   0.6910471700000000  0.5000000000000000  0.2488230200000000   0.6439532700000000  0.5000000000000000  0.9460356300000000   0.6353509600000000  0.5000000000000000  0.5537229200000000   0.7985775400000000  0.0000000000000000  0.7477418400000000   0.8557079200000000  0.0000000000000000  0.0496502800000000   0.8641901800000000  0.0000000000000000  0.4435111700000000   0.3055087700000000  0.0000000000000000  0.0768515800000000   0.0456466200000000  0.0000000000000000  0.3816078800000000   0.1950590300000000  0.5000000000000000  0.5747746700000000   0.1925572800000000  0.5000000000000000  0.9216453099999999   0.8055087700000000  0.5000000000000000  0.0768515800000000   0.5456466200000001  0.5000000000000000  0.3816078800000000   0.6950590300000000  0.0000000000000000  0.5747746700000000   0.6925572799999999  0.0000000000000000  0.9216453099999999   0.3153613400000000  0.0000000000000000  0.4239171600000000   0.2482056000000000  0.0000000000000000  0.7522637400000000   0.0451561000000000  0.0000000000000000  0.1173240800000000   0.2535757000000000  0.5000000000000000  0.2576721400000000   0.4541585800000000  0.5000000000000000  0.8825672100000000   0.4559518500000000  0.5000000000000000  0.6218923800000000   0.8153613399999999  0.5000000000000000  0.4239171600000000   0.7482056000000000  0.5000000000000000  0.7522637400000000   0.5451561000000000  0.5000000000000000  0.1173240800000000   0.7535757000000000  0.0000000000000000  0.2576721400000000   0.9541585800000000  0.0000000000000000  0.8825672100000000   0.9559518500000000  0.0000000000000000  0.6218923800000000vasp-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     5     2 0.000 0.000 0.000