# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e7e305a-fe13-43c0-bc76-78a8aa4df6ed/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 Nd4Se3O4 / Amm2 (38) / materials id 553278](https://mdr.nims.go.jp/datasets/13c076e8-2cc3-4da1-9af3-f34a34dbdf65) ## 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: "Amm2" number: 38 Hall_symbol: "A 2 -2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.391735389999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 1.990843255000000, 6.409476630000000 ] # b - [ 0.000000000000000, -1.990843255000000, 6.409476630000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.235709960000000, 0.684087070000000, 0.684087070000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.764290040000000, 0.684087070000000, 0.684087070000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.000000000000000, 0.999091840000000, 0.999091840000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.500000000000000, 0.018635500000000, 0.018635500000000 ] mass: 144.242000 - symbol: O # 5 coordinates: [ 0.756839680000000, 0.088134950000000, 0.088134950000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.585938450000000, 0.585938450000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.617591690000000, 0.617591690000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.243160320000000, 0.088134950000000, 0.088134950000000 ] mass: 15.999400 - symbol: Se # 9 coordinates: [ 0.352997820000000, 0.359219740000000, 0.359219740000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.305675900000000, 0.305675900000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.647002180000000, 0.359219740000000, 0.359219740000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.119164863228606, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251149857601421, 0.078009489520520 ] # b* - [ 0.000000000000000, -0.251149857601421, 0.078009489520520 ] # c*unit_cell: lattice: - [ 8.391735389999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.981686510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.818953260000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.235709960000000, 0.000000000000000, 0.684087070000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.764290040000000, 0.000000000000000, 0.684087070000000 ] mass: 144.242000 reduced_to: 2 - 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symbol: O # 12 coordinates: [ 0.243160320000000, 0.500000000000000, 0.588134950000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.756839680000000, 0.000000000000000, 0.088134950000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.085938450000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.117591690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.243160320000000, 0.000000000000000, 0.088134950000000 ] mass: 15.999400 reduced_to: 12 - symbol: Se # 17 coordinates: [ 0.352997820000000, 0.500000000000000, 0.859219740000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805675900000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.647002180000000, 0.500000000000000, 0.859219740000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.352997820000000, 0.000000000000000, 0.359219740000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305675900000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 22 coordinates: [ 0.647002180000000, 0.000000000000000, 0.359219740000000 ] mass: 78.960000 reduced_to: 19supercell: lattice: - [ 16.783470779999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.945059530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.818953260000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.117854980000000, 0.000000000000000, 0.684087070000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.617854980000000, 0.000000000000000, 0.684087070000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.117854980000000, 0.333333333333333, 0.684087070000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 4 coordinates: [ 0.617854980000000, 0.333333333333333, 0.684087070000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 5 coordinates: [ 0.117854980000000, 0.666666666666667, 0.684087070000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 6 coordinates: [ 0.617854980000000, 0.666666666666667, 0.684087070000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 7 coordinates: [ 0.382145020000000, 0.000000000000000, 0.684087070000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.882145020000000, 0.000000000000000, 0.684087070000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.382145020000000, 0.333333333333333, 0.684087070000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 10 coordinates: [ 0.882145020000000, 0.333333333333333, 0.684087070000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 11 coordinates: [ 0.382145020000000, 0.666666666666667, 0.684087070000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 12 coordinates: [ 0.882145020000000, 0.666666666666667, 0.684087070000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 13 coordinates: [ 0.000000000000000, 0.166666666666667, 0.499091840000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.500000000000000, 0.166666666666667, 0.499091840000000 ] mass: 144.242000 reduced_to: 13 - 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symbol: O # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.117591690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.117591690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.250000000000000, 0.833333333333333, 0.117591690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.750000000000000, 0.833333333333333, 0.117591690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 91 coordinates: [ 0.121580160000000, 0.000000000000000, 0.088134950000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 92 coordinates: [ 0.621580160000000, 0.000000000000000, 0.088134950000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 93 coordinates: [ 0.121580160000000, 0.333333333333333, 0.088134950000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 94 coordinates: [ 0.621580160000000, 0.333333333333333, 0.088134950000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 95 coordinates: [ 0.121580160000000, 0.666666666666667, 0.088134950000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 96 coordinates: [ 0.621580160000000, 0.666666666666667, 0.088134950000000 ] mass: 15.999400 reduced_to: 67 - symbol: Se # 97 coordinates: [ 0.176498910000000, 0.166666666666667, 0.859219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.676498910000000, 0.166666666666667, 0.859219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.176498910000000, 0.500000000000000, 0.859219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.676498910000000, 0.500000000000000, 0.859219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.176498910000000, 0.833333333333333, 0.859219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.676498910000000, 0.833333333333333, 0.859219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.166666666666667, 0.805675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.500000000000000, 0.166666666666667, 0.805675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.805675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.000000000000000, 0.833333333333333, 0.805675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.500000000000000, 0.833333333333333, 0.805675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.323501090000000, 0.166666666666667, 0.859219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.823501090000000, 0.166666666666667, 0.859219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.323501090000000, 0.500000000000000, 0.859219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.823501090000000, 0.500000000000000, 0.859219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.323501090000000, 0.833333333333333, 0.859219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.823501090000000, 0.833333333333333, 0.859219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.176498910000000, 0.000000000000000, 0.359219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 116 coordinates: [ 0.676498910000000, 0.000000000000000, 0.359219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 117 coordinates: [ 0.176498910000000, 0.333333333333333, 0.359219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 118 coordinates: [ 0.676498910000000, 0.333333333333333, 0.359219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 119 coordinates: [ 0.176498910000000, 0.666666666666667, 0.359219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 120 coordinates: [ 0.676498910000000, 0.666666666666667, 0.359219740000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.305675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 123 coordinates: [ 0.000000000000000, 0.333333333333333, 0.305675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 124 coordinates: [ 0.500000000000000, 0.333333333333333, 0.305675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 125 coordinates: [ 0.000000000000000, 0.666666666666667, 0.305675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 126 coordinates: [ 0.500000000000000, 0.666666666666667, 0.305675900000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 127 coordinates: [ 0.323501090000000, 0.000000000000000, 0.359219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 128 coordinates: [ 0.823501090000000, 0.000000000000000, 0.359219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 129 coordinates: [ 0.323501090000000, 0.333333333333333, 0.359219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 130 coordinates: [ 0.823501090000000, 0.333333333333333, 0.359219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 131 coordinates: [ 0.323501090000000, 0.666666666666667, 0.359219740000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 132 coordinates: [ 0.823501090000000, 0.666666666666667, 0.359219740000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Nd) - [ 4.611842690000000, -0.000000000000000, -0.212529590000000 ] - [ -0.000000000000000, 4.573439470000000, -0.000000000000000 ] - [ -0.344590980000000, -0.000000000000000, 3.732664510000000 ]- # 2 (Nd) - [ 4.611842690000000, -0.000000000000000, 0.212529590000000 ] - [ -0.000000000000000, 4.573439470000000, 0.000000000000000 ] - [ 0.344590980000000, 0.000000000000000, 3.732664510000000 ]- # 3 (Nd) - [ 4.798969030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.674209170000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.914301690000000 ]- # 4 (Nd) - [ 3.576178220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.496784990000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.829883410000000 ]- # 5 (O) - [ -2.630948410000000, -0.000000000000000, -0.603907400000000 ] - 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