# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/625895c9-608f-4354-846f-f092724ac369/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 754790](https://mdr.nims.go.jp/datasets/ba966b1f-1594-451d-9e05-d5f9ea21a373)

## 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     9.6575081699999998    0.0000000000000000   -0.0008359100000000     0.0000000000000000    3.8226670199999999    0.0000000000000000    -0.0899342300000000    0.0000000000000000    9.7974939200000009 Ti N O  12   8  12Direct   0.6459146000000000  0.5000000000000000  0.5651761900000001   0.6475694100000000  0.5000000000000000  0.9406742900000000   0.7012919200000001  0.5000000000000000  0.2487864900000000   0.7991882400000000  0.0000000000000000  0.7570590100000000   0.8591354000000000  0.0000000000000000  0.0559232900000000   0.8648314699999999  0.0000000000000000  0.4398420900000000   0.1459146000000000  0.0000000000000000  0.5651761900000001   0.1475694100000000  0.0000000000000000  0.9406742900000000   0.2012919200000000  0.0000000000000000  0.2487864900000000   0.2991882400000000  0.5000000000000000  0.7570590100000000   0.3591354000000000  0.5000000000000000  0.0559232900000000   0.3648314700000000  0.5000000000000000  0.4398420900000000   0.8056493400000000  0.5000000000000000  0.4283700300000000   0.8112658600000000  0.5000000000000000  0.0785067300000000   0.7369461700000000  0.5000000000000000  0.7452805700000000   0.6932033100000000  0.0000000000000000  0.9272515900000000   0.3056493400000000  0.0000000000000000  0.4283700300000000   0.3112658600000000  0.0000000000000000  0.0785067300000000   0.2369461700000000  0.0000000000000000  0.7452805700000000   0.1932033100000000  0.5000000000000000  0.9272515900000000   0.5474027600000000  0.5000000000000000  0.1184002900000000   0.5423512100000000  0.5000000000000000  0.3769905600000000   0.9524637800000000  0.0000000000000000  0.6158620000000000   0.9546498800000000  0.0000000000000000  0.8808222300000000   0.6840051100000000  0.0000000000000000  0.5700649600000001   0.7541229100000000  0.0000000000000000  0.2509906700000000   0.0474027600000000  0.0000000000000000  0.1184002900000000   0.0423512100000000  0.0000000000000000  0.3769905600000000   0.4524637800000000  0.5000000000000000  0.6158620000000000   0.4546498800000000  0.5000000000000000  0.8808222300000000   0.1840051100000000  0.5000000000000000  0.5700649600000001   0.2541229100000000  0.5000000000000000  0.2509906700000000vasp-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