# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1338a95a-3b15-46c0-ae49-5ee6fe47e140/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 PrLuSe3 / Cmcm (63) / materials id 13326](https://mdr.nims.go.jp/datasets/18eb17ef-93cb-4356-b109-1e0eb87beb6c) ## 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: - [ 1.996227945000000, -6.447667275000000, 0.000000000000000 ] # a - [ 1.996227945000000, 6.447667275000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.852021980000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.083448640000000, 0.916551360000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.916551360000000, 0.083448640000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.643867370000000, 0.356132630000000, 0.560524100000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.356132630000000, 0.643867370000000, 0.439475900000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.643867370000000, 0.356132630000000, 0.939475900000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.356132630000000, 0.643867370000000, 0.060524100000000 ] mass: 78.960000 - symbol: Pr # 7 coordinates: [ 0.251985870000000, 0.748014130000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 8 coordinates: [ 0.748014130000000, 0.251985870000000, 0.250000000000000 ] mass: 140.907650 - symbol: Lu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ 0.250472397830299, -0.077547425863410, 0.000000000000000 ] # a* - [ 0.250472397830299, 0.077547425863410, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101502006596213 ] # c*unit_cell: lattice: - [ 3.992455890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.895334549999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.852021980000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.916551360000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.583448640000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.856132630000000, 0.560524100000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.643867370000000, 0.439475900000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.856132630000000, 0.939475900000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.643867370000000, 0.060524100000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.416551360000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.083448640000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.356132630000000, 0.560524100000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.143867370000000, 0.439475900000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.356132630000000, 0.939475900000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.143867370000000, 0.060524100000000 ] mass: 78.960000 reduced_to: 6 - symbol: Pr # 13 coordinates: [ 0.000000000000000, 0.748014130000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.500000000000000, 0.751985870000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 14 - symbol: Pr # 15 coordinates: [ 0.500000000000000, 0.248014130000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 16 coordinates: [ 0.000000000000000, 0.251985870000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 14 - symbol: Lu # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 18 - symbol: Lu # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 18supercell: lattice: - [ 11.977367670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.895334549999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.704043960000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.916551360000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333333333333, 0.916551360000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.666666666666667, 0.916551360000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.916551360000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.333333333333333, 0.916551360000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.666666666666667, 0.916551360000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.166666666666667, 0.583448640000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.583448640000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.833333333333333, 0.583448640000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.166666666666667, 0.583448640000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.583448640000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.833333333333333, 0.583448640000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 13 coordinates: [ 0.166666666666667, 0.856132630000000, 0.280262050000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.856132630000000, 0.280262050000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.833333333333333, 0.856132630000000, 0.280262050000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.166666666666667, 0.856132630000000, 0.780262050000000 ] mass: 78.960000 reduced_to: 13 - 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symbol: Se # 26 coordinates: [ 0.500000000000000, 0.856132630000000, 0.469737950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.833333333333333, 0.856132630000000, 0.469737950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.166666666666667, 0.856132630000000, 0.969737950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.500000000000000, 0.856132630000000, 0.969737950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.833333333333333, 0.856132630000000, 0.969737950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.000000000000000, 0.643867370000000, 0.030262050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.333333333333333, 0.643867370000000, 0.030262050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.666666666666667, 0.643867370000000, 0.030262050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.000000000000000, 0.643867370000000, 0.530262050000000 ] mass: 78.960000 reduced_to: 31 - 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symbol: Se # 71 coordinates: [ 0.500000000000000, 0.143867370000000, 0.530262050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 72 coordinates: [ 0.833333333333333, 0.143867370000000, 0.530262050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Pr # 73 coordinates: [ 0.000000000000000, 0.748014130000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 74 coordinates: [ 0.333333333333333, 0.748014130000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 75 coordinates: [ 0.666666666666667, 0.748014130000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 76 coordinates: [ 0.000000000000000, 0.748014130000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 77 coordinates: [ 0.333333333333333, 0.748014130000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 78 coordinates: [ 0.666666666666667, 0.748014130000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 79 coordinates: [ 0.166666666666667, 0.751985870000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 80 coordinates: [ 0.500000000000000, 0.751985870000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 81 coordinates: [ 0.833333333333333, 0.751985870000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 82 coordinates: [ 0.166666666666667, 0.751985870000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 83 coordinates: [ 0.500000000000000, 0.751985870000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 84 coordinates: [ 0.833333333333333, 0.751985870000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 85 coordinates: [ 0.166666666666667, 0.248014130000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 86 coordinates: [ 0.500000000000000, 0.248014130000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 87 coordinates: [ 0.833333333333333, 0.248014130000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 88 coordinates: [ 0.166666666666667, 0.248014130000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 89 coordinates: [ 0.500000000000000, 0.248014130000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 90 coordinates: [ 0.833333333333333, 0.248014130000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 91 coordinates: [ 0.000000000000000, 0.251985870000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 92 coordinates: [ 0.333333333333333, 0.251985870000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 93 coordinates: [ 0.666666666666667, 0.251985870000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 94 coordinates: [ 0.000000000000000, 0.251985870000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 95 coordinates: [ 0.333333333333333, 0.251985870000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Pr # 96 coordinates: [ 0.666666666666667, 0.251985870000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 79 - symbol: Lu # 97 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 98 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 99 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 100 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 101 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 102 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 106 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 108 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 112 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 113 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 114 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 116 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 117 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103born_effective_charge:- # 1 (Se) - [ -2.194554270000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.743167620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.174499880000000 ]- # 2 (Se) - [ -2.194554270000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.743167620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.174499880000000 ]- # 3 (Se) - [ -3.556672040000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.570837050000000, 0.519042090000000 ] - [ 0.000000000000000, 0.859168660000000, -2.284231570000000 ]- # 4 (Se) - [ -3.556672040000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.570837050000000, 0.519042090000000 ] - [ 0.000000000000000, 0.859168660000000, -2.284231570000000 ]- # 5 (Se) - [ -3.556672040000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.570837050000000, -0.519042090000000 ] - [ -0.000000000000000, -0.859168660000000, -2.284231570000000 ]- # 6 (Se) - [ -3.556672040000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.570837050000000, -0.519042090000000 ] - [ -0.000000000000000, -0.859168660000000, -2.284231570000000 ]- # 7 (Pr) - [ 4.692869530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.784546130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.917443380000000 ]- # 8 (Pr) - 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