# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b8ce5175-b242-46c3-a31c-fe42c9c50944/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 BaMgH4 / Cmcm (63) / materials id 643718](https://mdr.nims.go.jp/datasets/130e5771-0ce8-46ee-b54c-be070831a68b) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.063612570000000, -6.746063520000000, 0.000000000000000 ] # a - [ 2.063612570000000, 6.746063520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.633649240000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.634404110000000, 0.365595890000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.365595890000000, 0.634404110000000, 0.250000000000000 ] mass: 137.327000 - symbol: Mg # 3 coordinates: [ 0.900984270000000, 0.099015730000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.099015730000000, 0.900984270000000, 0.250000000000000 ] mass: 24.305000 - symbol: H # 5 coordinates: [ 0.807774990000000, 0.192225010000000, 0.502892620000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.192225010000000, 0.807774990000000, 0.497107380000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.807774990000000, 0.192225010000000, 0.997107380000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.192225010000000, 0.807774990000000, 0.002892620000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.415858610000000, 0.584141390000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.584141390000000, 0.415858610000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.242293542532550, -0.074117297964606, 0.000000000000000 ] # a* - [ 0.242293542532550, 0.074117297964606, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177504838764154 ] # c*unit_cell: lattice: - [ 4.127225140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.492127040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.633649240000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.865595890000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.634404110000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.365595890000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.134404110000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.599015730000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.900984270000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.099015730000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.400984270000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.692225010000000, 0.502892620000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.807774990000000, 0.497107380000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.692225010000000, 0.997107380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.807774990000000, 0.002892620000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.000000000000000, 0.584141390000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.500000000000000, 0.915858610000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.192225010000000, 0.502892620000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.307774990000000, 0.497107380000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.192225010000000, 0.997107380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.307774990000000, 0.002892620000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.084141390000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.415858610000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 16supercell: lattice: - [ 12.381675420000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.492127040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.267298479999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.166666666666667, 0.865595890000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.865595890000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.833333333333333, 0.865595890000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.166666666666667, 0.865595890000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.865595890000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.833333333333333, 0.865595890000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.634404110000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.333333333333333, 0.634404110000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.666666666666667, 0.634404110000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.634404110000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 11 coordinates: [ 0.333333333333333, 0.634404110000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.666666666666667, 0.634404110000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.365595890000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.333333333333333, 0.365595890000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.666666666666667, 0.365595890000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.000000000000000, 0.365595890000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.333333333333333, 0.365595890000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 18 coordinates: [ 0.666666666666667, 0.365595890000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.166666666666667, 0.134404110000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.134404110000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 21 coordinates: [ 0.833333333333333, 0.134404110000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 22 coordinates: [ 0.166666666666667, 0.134404110000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.134404110000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 24 coordinates: [ 0.833333333333333, 0.134404110000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Mg # 25 coordinates: [ 0.166666666666667, 0.599015730000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.599015730000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.833333333333333, 0.599015730000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.166666666666667, 0.599015730000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.500000000000000, 0.599015730000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.833333333333333, 0.599015730000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 31 coordinates: [ 0.000000000000000, 0.900984270000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 32 coordinates: [ 0.333333333333333, 0.900984270000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 33 coordinates: [ 0.666666666666667, 0.900984270000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 34 coordinates: [ 0.000000000000000, 0.900984270000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 35 coordinates: [ 0.333333333333333, 0.900984270000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 36 coordinates: [ 0.666666666666667, 0.900984270000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.099015730000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 38 coordinates: [ 0.333333333333333, 0.099015730000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 39 coordinates: [ 0.666666666666667, 0.099015730000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 40 coordinates: [ 0.000000000000000, 0.099015730000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 41 coordinates: [ 0.333333333333333, 0.099015730000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 42 coordinates: [ 0.666666666666667, 0.099015730000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 43 coordinates: [ 0.166666666666667, 0.400984270000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 44 coordinates: [ 0.500000000000000, 0.400984270000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 45 coordinates: [ 0.833333333333333, 0.400984270000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 46 coordinates: [ 0.166666666666667, 0.400984270000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 47 coordinates: [ 0.500000000000000, 0.400984270000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 48 coordinates: [ 0.833333333333333, 0.400984270000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 31 - symbol: H # 49 coordinates: [ 0.166666666666667, 0.692225010000000, 0.251446310000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.500000000000000, 0.692225010000000, 0.251446310000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.833333333333333, 0.692225010000000, 0.251446310000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.166666666666667, 0.692225010000000, 0.751446310000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.500000000000000, 0.692225010000000, 0.751446310000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.833333333333333, 0.692225010000000, 0.751446310000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.000000000000000, 0.807774990000000, 0.248553690000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.333333333333333, 0.807774990000000, 0.248553690000000 ] mass: 1.007940 reduced_to: 55 - 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symbol: H # 102 coordinates: [ 0.666666666666667, 0.192225010000000, 0.751446310000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 103 coordinates: [ 0.166666666666667, 0.307774990000000, 0.248553690000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 104 coordinates: [ 0.500000000000000, 0.307774990000000, 0.248553690000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 105 coordinates: [ 0.833333333333333, 0.307774990000000, 0.248553690000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 106 coordinates: [ 0.166666666666667, 0.307774990000000, 0.748553690000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 107 coordinates: [ 0.500000000000000, 0.307774990000000, 0.748553690000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 108 coordinates: [ 0.833333333333333, 0.307774990000000, 0.748553690000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 109 coordinates: [ 0.000000000000000, 0.192225010000000, 0.498553690000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 110 coordinates: [ 0.333333333333333, 0.192225010000000, 0.498553690000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 111 coordinates: [ 0.666666666666667, 0.192225010000000, 0.498553690000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 112 coordinates: [ 0.000000000000000, 0.192225010000000, 0.998553690000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 113 coordinates: [ 0.333333333333333, 0.192225010000000, 0.998553690000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 114 coordinates: [ 0.666666666666667, 0.192225010000000, 0.998553690000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 115 coordinates: [ 0.166666666666667, 0.307774990000000, 0.001446310000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 116 coordinates: [ 0.500000000000000, 0.307774990000000, 0.001446310000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 117 coordinates: [ 0.833333333333333, 0.307774990000000, 0.001446310000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 118 coordinates: [ 0.166666666666667, 0.307774990000000, 0.501446310000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 119 coordinates: [ 0.500000000000000, 0.307774990000000, 0.501446310000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 120 coordinates: [ 0.833333333333333, 0.307774990000000, 0.501446310000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 121 coordinates: [ 0.166666666666667, 0.084141390000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 122 coordinates: [ 0.500000000000000, 0.084141390000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 123 coordinates: [ 0.833333333333333, 0.084141390000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 124 coordinates: [ 0.166666666666667, 0.084141390000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 125 coordinates: [ 0.500000000000000, 0.084141390000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 126 coordinates: [ 0.833333333333333, 0.084141390000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 127 coordinates: [ 0.000000000000000, 0.415858610000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 128 coordinates: [ 0.333333333333333, 0.415858610000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 79 - 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