# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfec1755-69fe-47dd-be39-c5d1ce88a1c9/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 Er2PbSe4 / Pnma (62) / materials id 569786](https://mdr.nims.go.jp/datasets/2b625801-2667-4a3d-b5ad-8d20b2255742) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.308449200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.047066820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.741600750000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.938078680000000, 0.250000000000000, 0.892720510000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.580750420000000, 0.750000000000000, 0.902510590000000 ] mass: 167.259000 - symbol: Er # 3 coordinates: [ 0.419249580000000, 0.250000000000000, 0.097489410000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.438078680000000, 0.250000000000000, 0.607279490000000 ] mass: 167.259000 - symbol: Er # 5 coordinates: [ 0.080750420000000, 0.750000000000000, 0.597489410000000 ] mass: 167.259000 - symbol: Er # 6 coordinates: [ 0.919249580000000, 0.250000000000000, 0.402510590000000 ] mass: 167.259000 - symbol: Er # 7 coordinates: [ 0.061921320000000, 0.750000000000000, 0.107279490000000 ] mass: 167.259000 - symbol: Er # 8 coordinates: [ 0.561921320000000, 0.750000000000000, 0.392720510000000 ] mass: 167.259000 - symbol: Pb # 9 coordinates: [ 0.725082680000000, 0.750000000000000, 0.168791840000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.274917320000000, 0.250000000000000, 0.831208160000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.225082680000000, 0.750000000000000, 0.331208160000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.774917320000000, 0.250000000000000, 0.668791840000000 ] mass: 207.200000 - symbol: Se # 13 coordinates: [ 0.632482530000000, 0.250000000000000, 0.028280420000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.518529890000000, 0.250000000000000, 0.786246590000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.090575560000000, 0.750000000000000, 0.920730670000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.867517470000000, 0.750000000000000, 0.528280420000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.367517470000000, 0.750000000000000, 0.971719580000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.707901440000000, 0.250000000000000, 0.328924150000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.481470110000000, 0.750000000000000, 0.213753410000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.909424440000000, 0.250000000000000, 0.079269330000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.590575560000000, 0.750000000000000, 0.579269330000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.981470110000000, 0.750000000000000, 0.286246590000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.018529890000000, 0.250000000000000, 0.713753410000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.792098560000000, 0.750000000000000, 0.828924150000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.409424440000000, 0.250000000000000, 0.420730670000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.132482530000000, 0.250000000000000, 0.471719580000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.292098560000000, 0.750000000000000, 0.671075850000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.207901440000000, 0.250000000000000, 0.171075850000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.081245003635389, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.247092535032570, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.067835238313587 ] # c*unit_cell: lattice: - [ 12.308449200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.047066820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.741600750000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.938078680000000, 0.250000000000000, 0.892720510000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.580750420000000, 0.750000000000000, 0.902510590000000 ] mass: 167.259000 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.419249580000000, 0.250000000000000, 0.097489410000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.438078680000000, 0.250000000000000, 0.607279490000000 ] mass: 167.259000 reduced_to: 4 - symbol: Er # 5 coordinates: [ 0.080750420000000, 0.750000000000000, 0.597489410000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.919249580000000, 0.250000000000000, 0.402510590000000 ] mass: 167.259000 reduced_to: 6 - 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symbol: Se # 25 coordinates: [ 0.409424440000000, 0.250000000000000, 0.420730670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.132482530000000, 0.250000000000000, 0.471719580000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.292098560000000, 0.750000000000000, 0.671075850000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.207901440000000, 0.250000000000000, 0.171075850000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 12.308449200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.188267280000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.741600750000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.938078680000000, 0.062500000000000, 0.892720510000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.938078680000000, 0.312500000000000, 0.892720510000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.938078680000000, 0.562500000000000, 0.892720510000000 ] mass: 167.259000 reduced_to: 1 - 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symbol: Er # 22 coordinates: [ 0.919249580000000, 0.312500000000000, 0.402510590000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 23 coordinates: [ 0.919249580000000, 0.562500000000000, 0.402510590000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 24 coordinates: [ 0.919249580000000, 0.812500000000000, 0.402510590000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 25 coordinates: [ 0.061921320000000, 0.187500000000000, 0.107279490000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 26 coordinates: [ 0.061921320000000, 0.437500000000000, 0.107279490000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 27 coordinates: [ 0.061921320000000, 0.687500000000000, 0.107279490000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 28 coordinates: [ 0.061921320000000, 0.937500000000000, 0.107279490000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 29 coordinates: [ 0.561921320000000, 0.187500000000000, 0.392720510000000 ] mass: 167.259000 reduced_to: 29 - symbol: Er # 30 coordinates: [ 0.561921320000000, 0.437500000000000, 0.392720510000000 ] mass: 167.259000 reduced_to: 29 - symbol: Er # 31 coordinates: [ 0.561921320000000, 0.687500000000000, 0.392720510000000 ] mass: 167.259000 reduced_to: 29 - symbol: Er # 32 coordinates: [ 0.561921320000000, 0.937500000000000, 0.392720510000000 ] mass: 167.259000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.725082680000000, 0.187500000000000, 0.168791840000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.725082680000000, 0.437500000000000, 0.168791840000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.725082680000000, 0.687500000000000, 0.168791840000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.725082680000000, 0.937500000000000, 0.168791840000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.274917320000000, 0.062500000000000, 0.831208160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.274917320000000, 0.312500000000000, 0.831208160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.274917320000000, 0.562500000000000, 0.831208160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.274917320000000, 0.812500000000000, 0.831208160000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.225082680000000, 0.187500000000000, 0.331208160000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.225082680000000, 0.437500000000000, 0.331208160000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.225082680000000, 0.687500000000000, 0.331208160000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.225082680000000, 0.937500000000000, 0.331208160000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.774917320000000, 0.062500000000000, 0.668791840000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.774917320000000, 0.312500000000000, 0.668791840000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.774917320000000, 0.562500000000000, 0.668791840000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 48 coordinates: [ 0.774917320000000, 0.812500000000000, 0.668791840000000 ] mass: 207.200000 reduced_to: 45 - 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symbol: Se # 67 coordinates: [ 0.367517470000000, 0.687500000000000, 0.971719580000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.367517470000000, 0.937500000000000, 0.971719580000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.707901440000000, 0.062500000000000, 0.328924150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.707901440000000, 0.312500000000000, 0.328924150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.707901440000000, 0.562500000000000, 0.328924150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.707901440000000, 0.812500000000000, 0.328924150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.481470110000000, 0.187500000000000, 0.213753410000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.481470110000000, 0.437500000000000, 0.213753410000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.481470110000000, 0.687500000000000, 0.213753410000000 ] mass: 78.960000 reduced_to: 73 - 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symbol: Se # 85 coordinates: [ 0.981470110000000, 0.187500000000000, 0.286246590000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.981470110000000, 0.437500000000000, 0.286246590000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.981470110000000, 0.687500000000000, 0.286246590000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.981470110000000, 0.937500000000000, 0.286246590000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.018529890000000, 0.062500000000000, 0.713753410000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.018529890000000, 0.312500000000000, 0.713753410000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.018529890000000, 0.562500000000000, 0.713753410000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.018529890000000, 0.812500000000000, 0.713753410000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.792098560000000, 0.187500000000000, 0.828924150000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.792098560000000, 0.437500000000000, 0.828924150000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.792098560000000, 0.687500000000000, 0.828924150000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.792098560000000, 0.937500000000000, 0.828924150000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.409424440000000, 0.062500000000000, 0.420730670000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.409424440000000, 0.312500000000000, 0.420730670000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.409424440000000, 0.562500000000000, 0.420730670000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.409424440000000, 0.812500000000000, 0.420730670000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.132482530000000, 0.062500000000000, 0.471719580000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.132482530000000, 0.312500000000000, 0.471719580000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.132482530000000, 0.562500000000000, 0.471719580000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.132482530000000, 0.812500000000000, 0.471719580000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.292098560000000, 0.187500000000000, 0.671075850000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.292098560000000, 0.437500000000000, 0.671075850000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.292098560000000, 0.687500000000000, 0.671075850000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.292098560000000, 0.937500000000000, 0.671075850000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.207901440000000, 0.062500000000000, 0.171075850000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.207901440000000, 0.312500000000000, 0.171075850000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.207901440000000, 0.562500000000000, 0.171075850000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.207901440000000, 0.812500000000000, 0.171075850000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Er) - [ 3.345609930000000, 0.000000000000000, 0.280013600000000 ] - [ 0.000000000000000, 4.452091770000000, 0.000000000000000 ] - [ 0.495136170000000, 0.000000000000000, 4.758351170000000 ]- # 2 (Er) - [ 3.575660090000000, 0.000000000000000, -0.013929740000000 ] - [ 0.000000000000000, 4.617434430000000, 0.000000000000000 ] - [ -0.406016520000000, 0.000000000000000, 3.840729040000000 ]- # 3 (Er) - [ 3.575660090000000, 0.000000000000000, -0.013929740000000 ] - [ 0.000000000000000, 4.617434430000000, 0.000000000000000 ] - [ -0.406016520000000, 0.000000000000000, 3.840729040000001 ]- # 4 (Er) - [ 3.345609930000000, 0.000000000000000, -0.280013600000000 ] - [ 0.000000000000000, 4.452091770000000, 0.000000000000000 ] - [ -0.495136170000000, 0.000000000000000, 4.758351170000000 ]- # 5 (Er) - [ 3.575660090000000, 0.000000000000000, 0.013929740000000 ] - [ 0.000000000000000, 4.617434430000000, 0.000000000000000 ] - [ 0.406016520000000, 0.000000000000000, 3.840729040000001 ]- # 6 (Er) - [ 3.575660090000000, 0.000000000000000, 0.013929740000000 ] - [ 0.000000000000000, 4.617434430000000, 0.000000000000000 ] - [ 0.406016520000000, 0.000000000000000, 3.840729040000001 ]- # 7 (Er) - [ 3.345609930000000, 0.000000000000000, 0.280013600000000 ] - [ 0.000000000000000, 4.452091770000000, 0.000000000000000 ] - [ 0.495136170000000, 0.000000000000000, 4.758351170000000 ]- # 8 (Er) - [ 3.345609930000000, 0.000000000000000, -0.280013600000000 ] - [ 0.000000000000000, 4.452091770000000, 0.000000000000000 ] - [ -0.495136170000000, 0.000000000000000, 4.758351170000000 ]- # 9 (Pb) - [ 4.551367980000000, 0.000000000000000, 0.051677620000000 ] - [ 0.000000000000000, 4.136799510000000, 0.000000000000000 ] - [ -0.007551400000000, 0.000000000000000, 3.853366950000000 ]- # 10 (Pb) - [ 4.551367980000000, 0.000000000000000, 0.051677620000000 ] - [ 0.000000000000000, 4.136799510000000, 0.000000000000000 ] - 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[ 0.054027450000000, 0.000000000000000, -2.883257070000000 ]- # 16 (Se) - [ -2.370586460000000, 0.000000000000000, 0.489790080000000 ] - [ 0.000000000000000, -3.688101730000000, 0.000000000000000 ] - [ 0.407145200000000, 0.000000000000000, -3.383600750000001 ]- # 17 (Se) - [ -2.370586460000000, 0.000000000000000, -0.489790080000000 ] - [ 0.000000000000000, -3.688101730000000, 0.000000000000000 ] - [ -0.407145200000000, 0.000000000000000, -3.383600750000001 ]- # 18 (Se) - [ -3.039801940000000, 0.000000000000000, 0.045107460000000 ] - [ 0.000000000000000, -3.516959950000000, 0.000000000000000 ] - [ 0.081317600000000, 0.000000000000000, -2.747329770000000 ]- # 19 (Se) - [ -3.035032470000000, 0.000000000000000, -0.440009870000000 ] - [ 0.000000000000000, -2.716704690000000, 0.000000000000000 ] - [ -0.292903580000000, 0.000000000000000, -3.438259550000001 ]- # 20 (Se) - [ -3.027217130000000, 0.000000000000000, 0.529780210000000 ] - [ 0.000000000000000, -3.284559350000000, 0.000000000000000 ] - [ 0.054027450000000, 0.000000000000000, -2.883257070000000 ]- # 21 (Se) - [ -3.027217130000000, 0.000000000000000, -0.529780210000000 ] - [ 0.000000000000000, -3.284559350000000, 0.000000000000000 ] - [ -0.054027450000000, 0.000000000000000, -2.883257070000000 ]- # 22 (Se) - [ -3.035032470000000, 0.000000000000000, 0.440009870000000 ] - [ 0.000000000000000, -2.716704690000000, 0.000000000000000 ] - [ 0.292903580000000, 0.000000000000000, -3.438259550000001 ]- # 23 (Se) - [ -3.035032470000000, 0.000000000000000, 0.440009870000000 ] - [ 0.000000000000000, -2.716704690000000, 0.000000000000000 ] - [ 0.292903580000000, 0.000000000000000, -3.438259550000001 ]- # 24 (Se) - [ -3.039801940000000, 0.000000000000000, -0.045107460000000 ] - [ 0.000000000000000, -3.516959950000000, 0.000000000000000 ] - [ -0.081317600000000, 0.000000000000000, -2.747329770000000 ]- # 25 (Se) - [ -3.027217130000000, 0.000000000000000, -0.529780210000000 ] - [ 0.000000000000000, -3.284559350000000, 0.000000000000000 ] - 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