# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2831081c-4774-4a0a-b2ba-8df48a1bf4df/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 Nd2HgO4 / C2/m (12) / materials id 11691](https://mdr.nims.go.jp/datasets/c8a2350c-36b3-446a-9587-8264ae8e2415) ## 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: "C2/m" number: 12 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: - 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symbol: Nd # 9 coordinates: [ 0.619514970000000, 0.619514970000000, 0.458916570000000 ] mass: 144.242000 - symbol: Nd # 10 coordinates: [ 0.380485030000000, 0.380485030000000, 0.541083430000000 ] mass: 144.242000 - symbol: Nd # 11 coordinates: [ 0.839538890000000, 0.839538890000000, 0.200601790000000 ] mass: 144.242000 - symbol: Nd # 12 coordinates: [ 0.160461110000000, 0.160461110000000, 0.799398210000000 ] mass: 144.242000 - symbol: Hg # 13 coordinates: [ 0.114821090000000, 0.114821090000000, 0.162287060000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.885178910000000, 0.885178910000000, 0.837712940000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.072601891991908, -0.263717184754284, 0.043816109470925 ] # a* - [ 0.072601891991908, 0.263717184754284, 0.043816109470925 ] # b* - [ 0.000477732255864, 0.000000000000000, 0.114390151024818 ] # c*unit_cell: lattice: - [ 13.808549790000001, 0.000000000000000, -0.057669210000000 ] # a - [ 0.000000000000000, 3.791940980000000, 0.000000000000000 ] # b - 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symbol: Nd # 60 coordinates: [ 0.660461110000000, 0.833333333333333, 0.799398210000000 ] mass: 144.242000 reduced_to: 58 - symbol: Nd # 61 coordinates: [ 0.119514970000000, 0.166666666666667, 0.458916570000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 62 coordinates: [ 0.119514970000000, 0.500000000000000, 0.458916570000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 63 coordinates: [ 0.119514970000000, 0.833333333333333, 0.458916570000000 ] mass: 144.242000 reduced_to: 49 - symbol: Nd # 64 coordinates: [ 0.880485030000000, 0.166666666666667, 0.541083430000000 ] mass: 144.242000 reduced_to: 52 - symbol: Nd # 65 coordinates: [ 0.880485030000000, 0.500000000000000, 0.541083430000000 ] mass: 144.242000 reduced_to: 52 - symbol: Nd # 66 coordinates: [ 0.880485030000000, 0.833333333333333, 0.541083430000000 ] mass: 144.242000 reduced_to: 52 - symbol: Nd # 67 coordinates: [ 0.839538890000000, 0.000000000000000, 0.200601790000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 68 coordinates: [ 0.839538890000000, 0.333333333333333, 0.200601790000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 69 coordinates: [ 0.839538890000000, 0.666666666666667, 0.200601790000000 ] mass: 144.242000 reduced_to: 55 - symbol: Nd # 70 coordinates: [ 0.160461110000000, 0.000000000000000, 0.799398210000000 ] mass: 144.242000 reduced_to: 58 - symbol: Nd # 71 coordinates: [ 0.160461110000000, 0.333333333333333, 0.799398210000000 ] mass: 144.242000 reduced_to: 58 - symbol: Nd # 72 coordinates: [ 0.160461110000000, 0.666666666666667, 0.799398210000000 ] mass: 144.242000 reduced_to: 58 - symbol: Hg # 73 coordinates: [ 0.114821090000000, 0.000000000000000, 0.162287060000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.114821090000000, 0.333333333333333, 0.162287060000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.114821090000000, 0.666666666666667, 0.162287060000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.885178910000000, 0.000000000000000, 0.837712940000000 ] mass: 200.590000 reduced_to: 76 - symbol: Hg # 77 coordinates: [ 0.885178910000000, 0.333333333333333, 0.837712940000000 ] mass: 200.590000 reduced_to: 76 - symbol: Hg # 78 coordinates: [ 0.885178910000000, 0.666666666666667, 0.837712940000000 ] mass: 200.590000 reduced_to: 76 - symbol: Hg # 79 coordinates: [ 0.614821090000000, 0.166666666666667, 0.162287060000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.614821090000000, 0.500000000000000, 0.162287060000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.614821090000000, 0.833333333333333, 0.162287060000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.385178910000000, 0.166666666666667, 0.837712940000000 ] mass: 200.590000 reduced_to: 76 - symbol: Hg # 83 coordinates: [ 0.385178910000000, 0.500000000000000, 0.837712940000000 ] mass: 200.590000 reduced_to: 76 - symbol: Hg # 84 coordinates: [ 0.385178910000000, 0.833333333333333, 0.837712940000000 ] mass: 200.590000 reduced_to: 76born_effective_charge:- # 1 (O) - [ -2.335546420000000, 0.000000000000000, 0.518466290000000 ] - [ -0.000000000000000, -1.605339200000000, 0.000000000000000 ] - [ 0.569308250000000, -0.000000000000000, -2.490293180000000 ]- # 2 (O) - [ -2.335546420000000, 0.000000000000000, 0.518466290000000 ] - [ -0.000000000000000, -1.605339200000000, 0.000000000000000 ] - [ 0.569308250000000, -0.000000000000000, -2.490293180000000 ]- # 3 (O) - [ -2.606900040000000, 0.000000000000000, 0.241628250000000 ] - [ -0.000000000000000, -1.689478070000000, 0.000000000000000 ] - [ 0.257158790000000, -0.000000000000000, -2.007761350000000 ]- # 4 (O) - [ -2.606900040000000, 0.000000000000000, 0.241628250000000 ] - [ -0.000000000000000, -1.689478070000000, 0.000000000000000 ] - [ 0.257158790000000, -0.000000000000000, -2.007761350000000 ]- # 5 (O) - [ -2.739102090000000, -0.000000000000000, 0.060423460000000 ] - [ 0.000000000000000, -2.751826740000000, 0.000000000000000 ] - [ -0.039984390000000, 0.000000000000000, -2.389274940000000 ]- # 6 (O) - [ -2.739102090000000, -0.000000000000000, 0.060423460000000 ] - [ 0.000000000000000, -2.751826740000000, 0.000000000000000 ] - [ -0.039984390000000, 0.000000000000000, -2.389274940000000 ]- # 7 (O) - [ -2.553070030000000, -0.000000000000000, 0.176682380000000 ] - [ 0.000000000000000, -2.798657430000000, 0.000000000000000 ] - [ 0.130536250000000, -0.000000000000000, -2.527568880000000 ]- # 8 (O) - [ -2.553070030000000, -0.000000000000000, 0.176682380000000 ] - [ 0.000000000000000, -2.798657430000000, 0.000000000000000 ] - [ 0.130536250000000, -0.000000000000000, -2.527568880000000 ]- # 9 (Nd) - [ 3.924127920000000, -0.000000000000000, -0.341205770000000 ] - [ 0.000000000000000, 3.813072370000000, -0.000000000000000 ] - [ 0.055007060000000, -0.000000000000000, 3.911899190000000 ]- # 10 (Nd) - [ 3.924127920000000, -0.000000000000000, -0.341205770000000 ] - [ 0.000000000000000, 3.813072370000000, -0.000000000000000 ] - [ 0.055007060000000, -0.000000000000000, 3.911899190000000 ]- # 11 (Nd) - [ 4.000566950000000, 0.000000000000000, 0.006496540000000 ] - [ -0.000000000000000, 4.240184690000000, 0.000000000000000 ] - [ -0.258145180000000, 0.000000000000000, 3.875144490000000 ]- # 12 (Nd) - [ 4.000566950000000, 0.000000000000000, 0.006496540000000 ] - [ -0.000000000000000, 4.240184690000000, 0.000000000000000 ] - [ -0.258145180000000, 0.000000000000000, 3.875144490000000 ]- # 13 (Hg) - [ 2.309923700000000, -0.000000000000000, -0.662491150000000 ] - [ 0.000000000000000, 0.792044380000000, -0.000000000000000 ] - [ -0.713880760000000, 0.000000000000000, 1.627854680000000 ]- # 14 (Hg) - [ 2.309923700000000, -0.000000000000000, -0.662491150000000 ] - [ 0.000000000000000, 0.792044380000000, -0.000000000000000 ] - [ -0.713880760000000, 0.000000000000000, 1.627854680000000 ]dielectric_constant: - [ 5.057829770000000, 0.000000000000000, -0.284996470000000 ] - [ 0.000000000000000, 4.595862610000000, 0.000000000000000 ] - [ -0.284999300000000, 0.000000000000000, 4.840904280000000 ]displacements:- atom: 1 displacement: [ 0.0099999127920280, 0.0000000000000000, -0.0000417630438790 ] forces: - [ -0.1640467500000000, 0.0000000000000000, 0.0688471300000000 ] - 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