# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68cb7704-69eb-4495-858b-69a8cb4c31ee/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

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Cm"  number: 8  Hall_symbol: "C -2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.888381130000000,    -1.889432130000000,    -0.002141040000000 ] # a  - [     4.888381130000000,     1.889432130000000,    -0.002141040000000 ] # b  - [    -0.090998810000000,     0.000000000000000,     9.857900210000000 ] # c  points:  - symbol: Ti # 1    coordinates: [  0.191047170000000,  0.191047170000000,  0.248823020000000 ]    mass: 47.867000  - symbol: Ti # 2    coordinates: [  0.143953270000000,  0.143953270000000,  0.946035630000000 ]    mass: 47.867000  - symbol: Ti # 3    coordinates: [  0.135350960000000,  0.135350960000000,  0.553722920000000 ]    mass: 47.867000  - symbol: Ti # 4    coordinates: [  0.798577540000000,  0.798577540000000,  0.747741840000000 ]    mass: 47.867000  - symbol: Ti # 5    coordinates: [  0.855707920000000,  0.855707920000000,  0.049650280000000 ]    mass: 47.867000  - symbol: Ti # 6    coordinates: [  0.864190180000000,  0.864190180000000,  0.443511170000000 ]    mass: 47.867000  - symbol: N  # 7    coordinates: [  0.305508770000000,  0.305508770000000,  0.076851580000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.045646620000000,  0.045646620000000,  0.381607880000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.695059030000000,  0.695059030000000,  0.574774670000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.692557280000000,  0.692557280000000,  0.921645310000000 ]    mass: 14.006700  - symbol: O  # 11    coordinates: [  0.315361340000000,  0.315361340000000,  0.423917160000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.248205600000000,  0.248205600000000,  0.752263740000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.045156100000000,  0.045156100000000,  0.117324080000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.753575700000000,  0.753575700000000,  0.257672140000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.954158580000000,  0.954158580000000,  0.882567210000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.955951850000000,  0.955951850000000,  0.621892380000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.102283763938440,    -0.264629775296560,     0.000944186956902 ] # a*  - [     0.102283763938440,     0.264629775296560,     0.000944186956902 ] # b*  - [     0.000044430076442,     0.000000000000000,     0.101441891455714 ] # c*unit_cell:  lattice:  - [     9.776762260000000,     0.000000000000000,    -0.004282080000000 ] # a  - [     0.000000000000000,     3.778864260000000,     0.000000000000000 ] # b  - [    -0.090998810000000,     0.000000000000000,     9.857900210000000 ] # c  points:  - symbol: Ti # 1    coordinates: [  0.191047170000000,  0.000000000000000,  0.248823020000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 2    coordinates: [  0.143953270000000,  0.000000000000000,  0.946035630000000 ]    mass: 47.867000    reduced_to: 2  - symbol: Ti # 3    coordinates: [  0.135350960000000,  0.000000000000000,  0.553722920000000 ]    mass: 47.867000    reduced_to: 3  - symbol: Ti # 4    coordinates: [  0.298577540000000,  0.500000000000000,  0.747741840000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Ti # 5    coordinates: [  0.355707920000000,  0.500000000000000,  0.049650280000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 6    coordinates: [  0.364190180000000,  0.500000000000000,  0.443511170000000 ]    mass: 47.867000    reduced_to: 6  - symbol: Ti # 7    coordinates: [  0.691047170000000,  0.500000000000000,  0.248823020000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 8    coordinates: [  0.643953270000000,  0.500000000000000,  0.946035630000000 ]    mass: 47.867000    reduced_to: 2  - symbol: Ti # 9    coordinates: [  0.635350960000000,  0.500000000000000,  0.553722920000000 ]    mass: 47.867000    reduced_to: 3  - symbol: Ti # 10    coordinates: [  0.798577540000000,  0.000000000000000,  0.747741840000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Ti # 11    coordinates: [  0.855707920000000,  0.000000000000000,  0.049650280000000 ]    mass: 47.867000    reduced_to: 5  - symbol: Ti # 12    coordinates: [  0.864190180000000,  0.000000000000000,  0.443511170000000 ]    mass: 47.867000    reduced_to: 6  - symbol: N  # 13    coordinates: [  0.305508770000000,  0.000000000000000,  0.076851580000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.045646620000000,  0.000000000000000,  0.381607880000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.195059030000000,  0.500000000000000,  0.574774670000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.192557280000000,  0.500000000000000,  0.921645310000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.805508770000000,  0.500000000000000,  0.076851580000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 18    coordinates: [  0.545646620000000,  0.500000000000000,  0.381607880000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 19    coordinates: [  0.695059030000000,  0.000000000000000,  0.574774670000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 20    coordinates: [  0.692557280000000,  0.000000000000000,  0.921645310000000 ]    mass: 14.006700    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.315361340000000,  0.000000000000000,  0.423917160000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.248205600000000,  0.000000000000000,  0.752263740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.045156100000000,  0.000000000000000,  0.117324080000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.253575700000000,  0.500000000000000,  0.257672140000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.454158580000000,  0.500000000000000,  0.882567210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.455951850000000,  0.500000000000000,  0.621892380000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.815361340000000,  0.500000000000000,  0.423917160000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 28    coordinates: [  0.748205600000000,  0.500000000000000,  0.752263740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.545156100000000,  0.500000000000000,  0.117324080000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 30    coordinates: [  0.753575700000000,  0.000000000000000,  0.257672140000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.954158580000000,  0.000000000000000,  0.882567210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.955951850000000,  0.000000000000000,  0.621892380000000 ]    mass: 15.999400    reduced_to: 26supercell:  lattice:  - [     9.776762260000000,     0.000000000000000,    -0.004282080000000 ] # a  - [     0.000000000000000,    11.336592780000000,     0.000000000000000 ] # b  - [    -0.090998810000000,     0.000000000000000,     9.857900210000000 ] # c  points:  - symbol: Ti # 1    coordinates: [  0.191047170000000,  0.000000000000000,  0.248823020000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 2    coordinates: [  0.191047170000000,  0.333333333333333,  0.248823020000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 3    coordinates: [  0.191047170000000,  0.666666666666667,  0.248823020000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 4    coordinates: [  0.143953270000000,  0.000000000000000,  0.946035630000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Ti # 5    coordinates: [  0.143953270000000,  0.333333333333333,  0.946035630000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Ti # 6    coordinates: [  0.143953270000000,  0.666666666666667,  0.946035630000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Ti # 7    coordinates: [  0.135350960000000,  0.000000000000000,  0.553722920000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 8    coordinates: [  0.135350960000000,  0.333333333333333,  0.553722920000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 9    coordinates: [  0.135350960000000,  0.666666666666667,  0.553722920000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 10    coordinates: [  0.298577540000000,  0.166666666666667,  0.747741840000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.298577540000000,  0.500000000000000,  0.747741840000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 12    coordinates: [  0.298577540000000,  0.833333333333333,  0.747741840000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 13    coordinates: [  0.355707920000000,  0.166666666666667,  0.049650280000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 14    coordinates: [  0.355707920000000,  0.500000000000000,  0.049650280000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 15    coordinates: [  0.355707920000000,  0.833333333333333,  0.049650280000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 16    coordinates: [  0.364190180000000,  0.166666666666667,  0.443511170000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 17    coordinates: [  0.364190180000000,  0.500000000000000,  0.443511170000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 18    coordinates: [  0.364190180000000,  0.833333333333333,  0.443511170000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 19    coordinates: [  0.691047170000000,  0.166666666666667,  0.248823020000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 20    coordinates: [  0.691047170000000,  0.500000000000000,  0.248823020000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 21    coordinates: [  0.691047170000000,  0.833333333333333,  0.248823020000000 ]    mass: 47.867000    reduced_to: 1  - symbol: Ti # 22    coordinates: [  0.643953270000000,  0.166666666666667,  0.946035630000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Ti # 23    coordinates: [  0.643953270000000,  0.500000000000000,  0.946035630000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Ti # 24    coordinates: [  0.643953270000000,  0.833333333333333,  0.946035630000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Ti # 25    coordinates: [  0.635350960000000,  0.166666666666667,  0.553722920000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 26    coordinates: [  0.635350960000000,  0.500000000000000,  0.553722920000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 27    coordinates: [  0.635350960000000,  0.833333333333333,  0.553722920000000 ]    mass: 47.867000    reduced_to: 7  - symbol: Ti # 28    coordinates: [  0.798577540000000,  0.000000000000000,  0.747741840000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 29    coordinates: [  0.798577540000000,  0.333333333333333,  0.747741840000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 30    coordinates: [  0.798577540000000,  0.666666666666667,  0.747741840000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 31    coordinates: [  0.855707920000000,  0.000000000000000,  0.049650280000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 32    coordinates: [  0.855707920000000,  0.333333333333333,  0.049650280000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 33    coordinates: [  0.855707920000000,  0.666666666666667,  0.049650280000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 34    coordinates: [  0.864190180000000,  0.000000000000000,  0.443511170000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 35    coordinates: [  0.864190180000000,  0.333333333333333,  0.443511170000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 36    coordinates: [  0.864190180000000,  0.666666666666667,  0.443511170000000 ]    mass: 47.867000    reduced_to: 16  - symbol: N  # 37    coordinates: [  0.305508770000000,  0.000000000000000,  0.076851580000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.305508770000000,  0.333333333333333,  0.076851580000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.305508770000000,  0.666666666666667,  0.076851580000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 40    coordinates: [  0.045646620000000,  0.000000000000000,  0.381607880000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.045646620000000,  0.333333333333333,  0.381607880000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 42    coordinates: [  0.045646620000000,  0.666666666666667,  0.381607880000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 43    coordinates: [  0.195059030000000,  0.166666666666667,  0.574774670000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.195059030000000,  0.500000000000000,  0.574774670000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.195059030000000,  0.833333333333333,  0.574774670000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 46    coordinates: [  0.192557280000000,  0.166666666666667,  0.921645310000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 47    coordinates: [  0.192557280000000,  0.500000000000000,  0.921645310000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 48    coordinates: [  0.192557280000000,  0.833333333333333,  0.921645310000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 49    coordinates: [  0.805508770000000,  0.166666666666667,  0.076851580000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 50    coordinates: [  0.805508770000000,  0.500000000000000,  0.076851580000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 51    coordinates: [  0.805508770000000,  0.833333333333333,  0.076851580000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 52    coordinates: [  0.545646620000000,  0.166666666666667,  0.381607880000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 53    coordinates: [  0.545646620000000,  0.500000000000000,  0.381607880000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 54    coordinates: [  0.545646620000000,  0.833333333333333,  0.381607880000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 55    coordinates: [  0.695059030000000,  0.000000000000000,  0.574774670000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 56    coordinates: [  0.695059030000000,  0.333333333333333,  0.574774670000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 57    coordinates: [  0.695059030000000,  0.666666666666667,  0.574774670000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 58    coordinates: [  0.692557280000000,  0.000000000000000,  0.921645310000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 59    coordinates: [  0.692557280000000,  0.333333333333333,  0.921645310000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 60    coordinates: [  0.692557280000000,  0.666666666666667,  0.921645310000000 ]    mass: 14.006700    reduced_to: 46  - symbol: O  # 61    coordinates: [  0.315361340000000,  0.000000000000000,  0.423917160000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.315361340000000,  0.333333333333333,  0.423917160000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.315361340000000,  0.666666666666667,  0.423917160000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.248205600000000,  0.000000000000000,  0.752263740000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.248205600000000,  0.333333333333333,  0.752263740000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.248205600000000,  0.666666666666667,  0.752263740000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.045156100000000,  0.000000000000000,  0.117324080000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.045156100000000,  0.333333333333333,  0.117324080000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.045156100000000,  0.666666666666667,  0.117324080000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.253575700000000,  0.166666666666667,  0.257672140000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.253575700000000,  0.500000000000000,  0.257672140000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 72    coordinates: [  0.253575700000000,  0.833333333333333,  0.257672140000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 73    coordinates: [  0.454158580000000,  0.166666666666667,  0.882567210000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.454158580000000,  0.500000000000000,  0.882567210000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.454158580000000,  0.833333333333333,  0.882567210000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.455951850000000,  0.166666666666667,  0.621892380000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.455951850000000,  0.500000000000000,  0.621892380000000 ]    mass: 15.999400    reduced_to: 76  - 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