# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2f78555-3aae-40a4-b956-c12d9b4f29b4/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 WN2 / P3_121 (152) / materials id 754629](https://mdr.nims.go.jp/datasets/053ec177-2c1a-414b-9cf1-e03e74cbb058) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.827919980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.913960000000000, 5.047126770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.412894350000000 ] # c points: - symbol: W # 1 coordinates: [ 0.499936850000000, 0.499936850000000, 0.500000000000000 ] mass: 183.840000 - symbol: W # 2 coordinates: [ 0.500063150000000, 0.000000000000000, 0.833333330000000 ] mass: 183.840000 - symbol: W # 3 coordinates: [ 0.000000000000000, 0.500063150000000, 0.166666670000000 ] mass: 183.840000 - symbol: N # 4 coordinates: [ 0.211461080000000, 0.423134530000000, 0.333406390000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.576865470000000, 0.788326550000000, 0.666739720000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.211673450000000, 0.788538920000000, 0.000073050000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.788538920000000, 0.211673450000000, 0.999926950000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.423134530000000, 0.211461080000000, 0.666593610000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.788326550000000, 0.576865470000000, 0.333260280000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.171587805500377, 0.099066265719313, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.198132530758684, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.155935829505752 ] # c*unit_cell: lattice: - [ 5.827919980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.913960000000000, 5.047126770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.412894350000000 ] # c points: - symbol: W # 1 coordinates: [ 0.499936850000000, 0.499936850000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 2 coordinates: [ 0.500063150000000, 0.000000000000000, 0.833333330000000 ] mass: 183.840000 reduced_to: 2 - symbol: W # 3 coordinates: [ 0.000000000000000, 0.500063150000000, 0.166666670000000 ] mass: 183.840000 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.211461080000000, 0.423134530000000, 0.333406390000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.576865470000000, 0.788326550000000, 0.666739720000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.211673450000000, 0.788538920000000, 0.000073050000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.788538920000000, 0.211673450000000, 0.999926950000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.423134530000000, 0.211461080000000, 0.666593610000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.788326550000000, 0.576865470000000, 0.333260280000000 ] mass: 14.006700 reduced_to: 9supercell: lattice: - [ 11.655839960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.827920000000000, 10.094253540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.825788700000000 ] # c points: - symbol: W # 1 coordinates: [ 0.249968425000000, 0.249968425000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 2 coordinates: [ 0.749968425000000, 0.249968425000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 3 coordinates: [ 0.249968425000000, 0.749968425000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 4 coordinates: [ 0.749968425000000, 0.749968425000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 5 coordinates: [ 0.249968425000000, 0.249968425000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 6 coordinates: [ 0.749968425000000, 0.249968425000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 7 coordinates: [ 0.249968425000000, 0.749968425000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 8 coordinates: [ 0.749968425000000, 0.749968425000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 9 coordinates: [ 0.250031575000000, 0.000000000000000, 0.416666665000000 ] mass: 183.840000 reduced_to: 9 - symbol: W # 10 coordinates: [ 0.750031575000000, 0.000000000000000, 0.416666665000000 ] mass: 183.840000 reduced_to: 9 - symbol: W # 11 coordinates: [ 0.250031575000000, 0.500000000000000, 0.416666665000000 ] mass: 183.840000 reduced_to: 9 - symbol: W # 12 coordinates: [ 0.750031575000000, 0.500000000000000, 0.416666665000000 ] mass: 183.840000 reduced_to: 9 - symbol: W # 13 coordinates: [ 0.250031575000000, 0.000000000000000, 0.916666665000000 ] mass: 183.840000 reduced_to: 9 - symbol: W # 14 coordinates: [ 0.750031575000000, 0.000000000000000, 0.916666665000000 ] mass: 183.840000 reduced_to: 9 - symbol: W # 15 coordinates: [ 0.250031575000000, 0.500000000000000, 0.916666665000000 ] mass: 183.840000 reduced_to: 9 - symbol: W # 16 coordinates: [ 0.750031575000000, 0.500000000000000, 0.916666665000000 ] mass: 183.840000 reduced_to: 9 - symbol: W # 17 coordinates: [ 0.000000000000000, 0.250031575000000, 0.083333335000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 18 coordinates: [ 0.500000000000000, 0.250031575000000, 0.083333335000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 19 coordinates: [ 0.000000000000000, 0.750031575000000, 0.083333335000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 20 coordinates: [ 0.500000000000000, 0.750031575000000, 0.083333335000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 21 coordinates: [ 0.000000000000000, 0.250031575000000, 0.583333335000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 22 coordinates: [ 0.500000000000000, 0.250031575000000, 0.583333335000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 23 coordinates: [ 0.000000000000000, 0.750031575000000, 0.583333335000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 24 coordinates: [ 0.500000000000000, 0.750031575000000, 0.583333335000000 ] mass: 183.840000 reduced_to: 17 - symbol: N # 25 coordinates: [ 0.105730540000000, 0.211567265000000, 0.166703195000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.605730540000000, 0.211567265000000, 0.166703195000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.105730540000000, 0.711567265000000, 0.166703195000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.605730540000000, 0.711567265000000, 0.166703195000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.105730540000000, 0.211567265000000, 0.666703195000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 30 coordinates: [ 0.605730540000000, 0.211567265000000, 0.666703195000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 31 coordinates: [ 0.105730540000000, 0.711567265000000, 0.666703195000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 32 coordinates: [ 0.605730540000000, 0.711567265000000, 0.666703195000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 33 coordinates: [ 0.288432735000000, 0.394163275000000, 0.333369860000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.788432735000000, 0.394163275000000, 0.333369860000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.288432735000000, 0.894163275000000, 0.333369860000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.788432735000000, 0.894163275000000, 0.333369860000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.288432735000000, 0.394163275000000, 0.833369860000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.788432735000000, 0.394163275000000, 0.833369860000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 39 coordinates: [ 0.288432735000000, 0.894163275000000, 0.833369860000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 40 coordinates: [ 0.788432735000000, 0.894163275000000, 0.833369860000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.105836725000000, 0.394269460000000, 0.000036525000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.605836725000000, 0.394269460000000, 0.000036525000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.105836725000000, 0.894269460000000, 0.000036525000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.605836725000000, 0.894269460000000, 0.000036525000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.105836725000000, 0.394269460000000, 0.500036525000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 46 coordinates: [ 0.605836725000000, 0.394269460000000, 0.500036525000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 47 coordinates: [ 0.105836725000000, 0.894269460000000, 0.500036525000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.605836725000000, 0.894269460000000, 0.500036525000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 49 coordinates: [ 0.394269460000000, 0.105836725000000, 0.499963475000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.894269460000000, 0.105836725000000, 0.499963475000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.394269460000000, 0.605836725000000, 0.499963475000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.894269460000000, 0.605836725000000, 0.499963475000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.394269460000000, 0.105836725000000, 0.999963475000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.894269460000000, 0.105836725000000, 0.999963475000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.394269460000000, 0.605836725000000, 0.999963475000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.894269460000000, 0.605836725000000, 0.999963475000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.211567265000000, 0.105730540000000, 0.333296805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.711567265000000, 0.105730540000000, 0.333296805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.211567265000000, 0.605730540000000, 0.333296805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.711567265000000, 0.605730540000000, 0.333296805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.211567265000000, 0.105730540000000, 0.833296805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 62 coordinates: [ 0.711567265000000, 0.105730540000000, 0.833296805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 63 coordinates: [ 0.211567265000000, 0.605730540000000, 0.833296805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 64 coordinates: [ 0.711567265000000, 0.605730540000000, 0.833296805000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 65 coordinates: [ 0.394163275000000, 0.288432735000000, 0.166630140000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.894163275000000, 0.288432735000000, 0.166630140000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.394163275000000, 0.788432735000000, 0.166630140000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.894163275000000, 0.788432735000000, 0.166630140000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.394163275000000, 0.288432735000000, 0.666630140000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 70 coordinates: [ 0.894163275000000, 0.288432735000000, 0.666630140000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 71 coordinates: [ 0.394163275000000, 0.788432735000000, 0.666630140000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 72 coordinates: [ 0.894163275000000, 0.788432735000000, 0.666630140000000 ] mass: 14.006700 reduced_to: 65born_effective_charge:- # 1 (W) - [ 10.308472790000000, -1.407431280000000, -0.002918090000000 ] - [ -1.407431290000000, 8.683311130000000, 0.001684760000000 ] - [ 0.004614750000000, -0.002664330000000, 10.232465440000000 ]- # 2 (W) - [ 7.870730298109023, 0.000000015410521, 0.000000000031060 ] - 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