# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f1b0c11-f746-4b90-acfe-847c06fd76ad/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 La2Si4CN6 / Pnma (62) / materials id 866650](https://mdr.nims.go.jp/datasets/02f533a8-9673-4420-afff-c894a1b0289f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.154167820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.986045210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.511877490000000 ] # c points: - symbol: La # 1 coordinates: [ 0.048784110000000, 0.750000000000000, 0.394608310000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.451215890000000, 0.250000000000000, 0.894608310000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.407288200000000, 0.750000000000000, 0.440166180000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.092711800000000, 0.250000000000000, 0.940166180000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.907288200000000, 0.750000000000000, 0.059833820000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.592711800000000, 0.250000000000000, 0.559833820000000 ] mass: 138.905470 - symbol: La # 7 coordinates: [ 0.548784110000000, 0.750000000000000, 0.105391690000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.951215890000000, 0.250000000000000, 0.605391690000000 ] mass: 138.905470 - symbol: Si # 9 coordinates: [ 0.518435130000000, 0.750000000000000, 0.738426920000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.981564870000000, 0.250000000000000, 0.238426920000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.018435130000000, 0.750000000000000, 0.761573080000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.481564870000000, 0.250000000000000, 0.261573080000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.298688030000000, 0.750000000000000, 0.924313510000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.201311970000000, 0.250000000000000, 0.424313510000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.798688030000000, 0.750000000000000, 0.575686490000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.701311970000000, 0.250000000000000, 0.075686490000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.727730340000000, 0.503052910000000, 0.329942910000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.772269660000000, 0.496947090000000, 0.829942910000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.227730340000000, 0.996947090000000, 0.170057090000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.272269660000000, 0.003052910000000, 0.670057090000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.272269660000000, 0.496947090000000, 0.670057090000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.227730340000000, 0.503052910000000, 0.170057090000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.772269660000000, 0.003052910000000, 0.829942910000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.727730340000000, 0.996947090000000, 0.329942910000000 ] mass: 28.085500 - symbol: C # 25 coordinates: [ 0.205609400000000, 0.750000000000000, 0.764405960000000 ] mass: 12.010700 - symbol: C # 26 coordinates: [ 0.294390600000000, 0.250000000000000, 0.264405960000000 ] mass: 12.010700 - symbol: C # 27 coordinates: [ 0.705609400000000, 0.750000000000000, 0.735594040000000 ] mass: 12.010700 - symbol: C # 28 coordinates: [ 0.794390600000000, 0.250000000000000, 0.235594040000000 ] mass: 12.010700 - symbol: N # 29 coordinates: [ 0.967156050000000, 0.750000000000000, 0.607054970000000 ] mass: 14.006700 - 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symbol: N # 50 coordinates: [ 0.053942730000000, 0.018880870000000, 0.164246320000000 ] mass: 14.006700 - symbol: N # 51 coordinates: [ 0.467156050000000, 0.750000000000000, 0.892945030000000 ] mass: 14.006700 - symbol: N # 52 coordinates: [ 0.032843950000000, 0.250000000000000, 0.392945030000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.098481728658292, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.167055203380263, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095130484630486 ] # c*unit_cell: lattice: - [ 10.154167820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.986045210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.511877490000000 ] # c points: - symbol: La # 1 coordinates: [ 0.048784110000000, 0.750000000000000, 0.394608310000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.451215890000000, 0.250000000000000, 0.894608310000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.407288200000000, 0.750000000000000, 0.440166180000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.092711800000000, 0.250000000000000, 0.940166180000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.907288200000000, 0.750000000000000, 0.059833820000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.592711800000000, 0.250000000000000, 0.559833820000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.548784110000000, 0.750000000000000, 0.105391690000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.951215890000000, 0.250000000000000, 0.605391690000000 ] mass: 138.905470 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.518435130000000, 0.750000000000000, 0.738426920000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.981564870000000, 0.250000000000000, 0.238426920000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.018435130000000, 0.750000000000000, 0.761573080000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.481564870000000, 0.250000000000000, 0.261573080000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.298688030000000, 0.750000000000000, 0.924313510000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.201311970000000, 0.250000000000000, 0.424313510000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.798688030000000, 0.750000000000000, 0.575686490000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.701311970000000, 0.250000000000000, 0.075686490000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.727730340000000, 0.503052910000000, 0.329942910000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.772269660000000, 0.496947090000000, 0.829942910000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.227730340000000, 0.996947090000000, 0.170057090000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.272269660000000, 0.003052910000000, 0.670057090000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.272269660000000, 0.496947090000000, 0.670057090000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.227730340000000, 0.503052910000000, 0.170057090000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.772269660000000, 0.003052910000000, 0.829942910000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.727730340000000, 0.996947090000000, 0.329942910000000 ] mass: 28.085500 reduced_to: 24 - symbol: C # 25 coordinates: [ 0.205609400000000, 0.750000000000000, 0.764405960000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.294390600000000, 0.250000000000000, 0.264405960000000 ] mass: 12.010700 reduced_to: 26 - symbol: C # 27 coordinates: [ 0.705609400000000, 0.750000000000000, 0.735594040000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.794390600000000, 0.250000000000000, 0.235594040000000 ] mass: 12.010700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.967156050000000, 0.750000000000000, 0.607054970000000 ] mass: 14.006700 reduced_to: 29 - 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symbol: N # 39 coordinates: [ 0.446057270000000, 0.518880870000000, 0.664246320000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.053942730000000, 0.481119130000000, 0.164246320000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.946057270000000, 0.981119130000000, 0.835753680000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.553942730000000, 0.018880870000000, 0.335753680000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.230692530000000, 0.250000000000000, 0.747680670000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.269307470000000, 0.750000000000000, 0.247680670000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.730692530000000, 0.250000000000000, 0.752319330000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.769307470000000, 0.750000000000000, 0.252319330000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.719542830000000, 0.492624470000000, 0.986905990000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.553942730000000, 0.481119130000000, 0.335753680000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.946057270000000, 0.518880870000000, 0.835753680000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.053942730000000, 0.018880870000000, 0.164246320000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.467156050000000, 0.750000000000000, 0.892945030000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.032843950000000, 0.250000000000000, 0.392945030000000 ] mass: 14.006700 reduced_to: 52supercell: lattice: - [ 10.154167820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.972090420000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.511877490000000 ] # c points: - symbol: La # 1 coordinates: [ 0.048784110000000, 0.375000000000000, 0.394608310000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.048784110000000, 0.875000000000000, 0.394608310000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.451215890000000, 0.125000000000000, 0.894608310000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.451215890000000, 0.625000000000000, 0.894608310000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.407288200000000, 0.375000000000000, 0.440166180000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.407288200000000, 0.875000000000000, 0.440166180000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.092711800000000, 0.125000000000000, 0.940166180000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.092711800000000, 0.625000000000000, 0.940166180000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.907288200000000, 0.375000000000000, 0.059833820000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.907288200000000, 0.875000000000000, 0.059833820000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.592711800000000, 0.125000000000000, 0.559833820000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.592711800000000, 0.625000000000000, 0.559833820000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 13 coordinates: [ 0.548784110000000, 0.375000000000000, 0.105391690000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.548784110000000, 0.875000000000000, 0.105391690000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.951215890000000, 0.125000000000000, 0.605391690000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.951215890000000, 0.625000000000000, 0.605391690000000 ] mass: 138.905470 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.518435130000000, 0.375000000000000, 0.738426920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.518435130000000, 0.875000000000000, 0.738426920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.981564870000000, 0.125000000000000, 0.238426920000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.981564870000000, 0.625000000000000, 0.238426920000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.018435130000000, 0.375000000000000, 0.761573080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.018435130000000, 0.875000000000000, 0.761573080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.481564870000000, 0.125000000000000, 0.261573080000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.481564870000000, 0.625000000000000, 0.261573080000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.298688030000000, 0.375000000000000, 0.924313510000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.298688030000000, 0.875000000000000, 0.924313510000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.201311970000000, 0.125000000000000, 0.424313510000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.201311970000000, 0.625000000000000, 0.424313510000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.798688030000000, 0.375000000000000, 0.575686490000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.798688030000000, 0.875000000000000, 0.575686490000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.701311970000000, 0.125000000000000, 0.075686490000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.701311970000000, 0.625000000000000, 0.075686490000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.727730340000000, 0.251526455000000, 0.329942910000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.727730340000000, 0.751526455000000, 0.329942910000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.772269660000000, 0.248473545000000, 0.829942910000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.772269660000000, 0.748473545000000, 0.829942910000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.227730340000000, 0.498473545000000, 0.170057090000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.227730340000000, 0.998473545000000, 0.170057090000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.272269660000000, 0.001526455000000, 0.670057090000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.272269660000000, 0.501526455000000, 0.670057090000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.272269660000000, 0.248473545000000, 0.670057090000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.272269660000000, 0.748473545000000, 0.670057090000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.227730340000000, 0.251526455000000, 0.170057090000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.227730340000000, 0.751526455000000, 0.170057090000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.772269660000000, 0.001526455000000, 0.829942910000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.772269660000000, 0.501526455000000, 0.829942910000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.727730340000000, 0.498473545000000, 0.329942910000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.727730340000000, 0.998473545000000, 0.329942910000000 ] mass: 28.085500 reduced_to: 47 - symbol: C # 49 coordinates: [ 0.205609400000000, 0.375000000000000, 0.764405960000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.205609400000000, 0.875000000000000, 0.764405960000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 51 coordinates: [ 0.294390600000000, 0.125000000000000, 0.264405960000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 52 coordinates: [ 0.294390600000000, 0.625000000000000, 0.264405960000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 53 coordinates: [ 0.705609400000000, 0.375000000000000, 0.735594040000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 54 coordinates: [ 0.705609400000000, 0.875000000000000, 0.735594040000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 55 coordinates: [ 0.794390600000000, 0.125000000000000, 0.235594040000000 ] mass: 12.010700 reduced_to: 55 - symbol: C # 56 coordinates: [ 0.794390600000000, 0.625000000000000, 0.235594040000000 ] mass: 12.010700 reduced_to: 55 - 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