# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8eb9ea8-15e3-4fe8-8570-1d887e3af63a/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 Y2Si3N4O3 / P-42_1m (113) / materials id 6941](https://mdr.nims.go.jp/datasets/4444f778-a11d-4e6c-b646-5e6a4dd778d4) ## 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: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.580441380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.580441380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.883600720000000 ] # c points: - symbol: N # 1 coordinates: [ 0.423118780000000, 0.667078660000000, 0.289257390000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.576881220000000, 0.332921340000000, 0.289257390000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.332921340000000, 0.423118780000000, 0.710742610000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.667078660000000, 0.576881220000000, 0.710742610000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.167078660000000, 0.923118780000000, 0.289257390000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.923118780000000, 0.832921340000000, 0.710742610000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.076881220000000, 0.167078660000000, 0.710742610000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.832921340000000, 0.076881220000000, 0.289257390000000 ] mass: 14.006700 - symbol: O # 9 coordinates: [ 0.369189340000000, 0.869189340000000, 0.781493530000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.869189340000000, 0.630810660000000, 0.218506470000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.686502190000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313497810000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.630810660000000, 0.130810660000000, 0.781493530000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.130810660000000, 0.369189340000000, 0.218506470000000 ] mass: 15.999400 - symbol: Si # 15 coordinates: [ 0.354481750000000, 0.854481750000000, 0.445095730000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.854481750000000, 0.645518250000000, 0.554904270000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.145518250000000, 0.354481750000000, 0.554904270000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.645518250000000, 0.145518250000000, 0.445095730000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Y # 21 coordinates: [ 0.169660310000000, 0.669660310000000, 0.003195310000000 ] mass: 88.905850 - symbol: Y # 22 coordinates: [ 0.669660310000000, 0.830339690000000, 0.996804690000000 ] mass: 88.905850 - symbol: Y # 23 coordinates: [ 0.330339690000000, 0.169660310000000, 0.996804690000000 ] mass: 88.905850 - symbol: Y # 24 coordinates: [ 0.830339690000000, 0.330339690000000, 0.003195310000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.131918439820453, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131918439820453, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204766944992997 ] # c*unit_cell: lattice: - [ 7.580441380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.580441380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.883600720000000 ] # c points: - symbol: N # 1 coordinates: [ 0.423118780000000, 0.667078660000000, 0.289257390000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.576881220000000, 0.332921340000000, 0.289257390000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.332921340000000, 0.423118780000000, 0.710742610000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.667078660000000, 0.576881220000000, 0.710742610000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.167078660000000, 0.923118780000000, 0.289257390000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.923118780000000, 0.832921340000000, 0.710742610000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.076881220000000, 0.167078660000000, 0.710742610000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.832921340000000, 0.076881220000000, 0.289257390000000 ] mass: 14.006700 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.369189340000000, 0.869189340000000, 0.781493530000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.869189340000000, 0.630810660000000, 0.218506470000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.686502190000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313497810000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.630810660000000, 0.130810660000000, 0.781493530000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.130810660000000, 0.369189340000000, 0.218506470000000 ] mass: 15.999400 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.354481750000000, 0.854481750000000, 0.445095730000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.854481750000000, 0.645518250000000, 0.554904270000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.145518250000000, 0.354481750000000, 0.554904270000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.645518250000000, 0.145518250000000, 0.445095730000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Y # 21 coordinates: [ 0.169660310000000, 0.669660310000000, 0.003195310000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.669660310000000, 0.830339690000000, 0.996804690000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 23 coordinates: [ 0.330339690000000, 0.169660310000000, 0.996804690000000 ] mass: 88.905850 reduced_to: 23 - symbol: Y # 24 coordinates: [ 0.830339690000000, 0.330339690000000, 0.003195310000000 ] mass: 88.905850 reduced_to: 24supercell: lattice: - [ 7.580441380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.580441380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.767201439999999 ] # c points: - symbol: N # 1 coordinates: [ 0.423118780000000, 0.667078660000000, 0.144628695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.423118780000000, 0.667078660000000, 0.644628695000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.576881220000000, 0.332921340000000, 0.144628695000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.576881220000000, 0.332921340000000, 0.644628695000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 5 coordinates: [ 0.332921340000000, 0.423118780000000, 0.355371305000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.332921340000000, 0.423118780000000, 0.855371305000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.667078660000000, 0.576881220000000, 0.355371305000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.667078660000000, 0.576881220000000, 0.855371305000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 9 coordinates: [ 0.167078660000000, 0.923118780000000, 0.144628695000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.167078660000000, 0.923118780000000, 0.644628695000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.923118780000000, 0.832921340000000, 0.355371305000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.923118780000000, 0.832921340000000, 0.855371305000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 13 coordinates: [ 0.076881220000000, 0.167078660000000, 0.355371305000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.076881220000000, 0.167078660000000, 0.855371305000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.832921340000000, 0.076881220000000, 0.144628695000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.832921340000000, 0.076881220000000, 0.644628695000000 ] mass: 14.006700 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.369189340000000, 0.869189340000000, 0.390746765000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.369189340000000, 0.869189340000000, 0.890746765000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.869189340000000, 0.630810660000000, 0.109253235000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.869189340000000, 0.630810660000000, 0.609253235000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.343251095000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.843251095000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.156748905000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.656748905000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.630810660000000, 0.130810660000000, 0.390746765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.630810660000000, 0.130810660000000, 0.890746765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.130810660000000, 0.369189340000000, 0.109253235000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.130810660000000, 0.369189340000000, 0.609253235000000 ] mass: 15.999400 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.354481750000000, 0.854481750000000, 0.222547865000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.354481750000000, 0.854481750000000, 0.722547865000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.854481750000000, 0.645518250000000, 0.277452135000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.854481750000000, 0.645518250000000, 0.777452135000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.145518250000000, 0.354481750000000, 0.277452135000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.145518250000000, 0.354481750000000, 0.777452135000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.645518250000000, 0.145518250000000, 0.222547865000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.645518250000000, 0.145518250000000, 0.722547865000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Y # 41 coordinates: [ 0.169660310000000, 0.669660310000000, 0.001597655000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 42 coordinates: [ 0.169660310000000, 0.669660310000000, 0.501597655000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 43 coordinates: [ 0.669660310000000, 0.830339690000000, 0.498402345000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 44 coordinates: [ 0.669660310000000, 0.830339690000000, 0.998402345000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 45 coordinates: [ 0.330339690000000, 0.169660310000000, 0.498402345000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 46 coordinates: [ 0.330339690000000, 0.169660310000000, 0.998402345000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 47 coordinates: [ 0.830339690000000, 0.330339690000000, 0.001597655000000 ] mass: 88.905850 reduced_to: 47 - symbol: Y # 48 coordinates: [ 0.830339690000000, 0.330339690000000, 0.501597655000000 ] mass: 88.905850 reduced_to: 47born_effective_charge:- # 1 (N) - [ -2.655732990000000, 0.260632390000000, -0.265925100000000 ] - [ 0.421632150000000, -2.587136540000000, 0.263735750000000 ] - [ -0.309376230000000, 0.361632860000000, -2.330367020000000 ]- # 2 (N) - [ -2.655732990000000, 0.260632390000000, 0.265925100000000 ] - [ 0.421632150000000, -2.587136540000000, -0.263735750000000 ] - [ 0.309376230000000, -0.361632860000000, -2.330367020000000 ]- # 3 (N) - [ -2.587136540000000, -0.421632150000000, 0.263735750000000 ] - [ -0.260632390000000, -2.655732990000000, 0.265925100000000 ] - [ 0.361632860000000, 0.309376230000000, -2.330367020000000 ]- # 4 (N) - [ -2.587136540000000, -0.421632150000000, -0.263735750000000 ] - [ -0.260632390000000, -2.655732990000000, -0.265925100000000 ] - [ -0.361632860000000, -0.309376230000000, -2.330367020000000 ]- # 5 (N) - [ -2.587136540000000, 0.421632150000000, 0.263735750000000 ] - [ 0.260632390000000, -2.655732990000000, -0.265925100000000 ] - [ 0.361632860000000, -0.309376230000000, -2.330367020000000 ]- # 6 (N) - [ -2.655732990000000, -0.260632390000000, 0.265925100000000 ] - [ -0.421632150000000, -2.587136540000000, 0.263735750000000 ] - [ 0.309376230000000, 0.361632860000000, -2.330367020000000 ]- # 7 (N) - [ -2.655732990000000, -0.260632390000000, -0.265925100000000 ] - [ -0.421632150000000, -2.587136540000000, -0.263735750000000 ] - [ -0.309376230000000, -0.361632860000000, -2.330367020000000 ]- # 8 (N) - [ -2.587136540000000, 0.421632150000000, -0.263735750000000 ] - [ 0.260632390000000, -2.655732990000000, 0.265925100000000 ] - [ -0.361632860000000, 0.309376230000000, -2.330367020000000 ]- # 9 (O) - [ -1.904961320000000, -0.056207860000000, -0.085444130000000 ] - [ -0.056207860000000, -1.904961320000000, -0.085444120000000 ] - [ -0.075385750000000, -0.075385750000000, -2.698142980000000 ]- # 10 (O) - [ -1.904961320000000, 0.056207860000000, 0.085444120000000 ] - [ 0.056207860000000, -1.904961320000000, -0.085444130000000 ] - [ 0.075385750000000, -0.075385750000000, -2.698142980000000 ]- # 11 (O) - [ -2.435742250000000, 0.599489820000000, 0.000000000000000 ] - [ 0.599489820000000, -2.435742250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.852874130000000 ]- # 12 (O) - [ -2.435742250000000, -0.599489820000000, 0.000000000000000 ] - [ -0.599489820000000, -2.435742250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.852874130000000 ]- # 13 (O) - [ -1.904961320000000, -0.056207860000000, 0.085444130000000 ] - [ -0.056207860000000, -1.904961320000000, 0.085444120000000 ] - [ 0.075385750000000, 0.075385750000000, -2.698142980000000 ]- # 14 (O) - [ -1.904961320000000, 0.056207860000000, -0.085444120000000 ] - [ 0.056207860000000, -1.904961320000000, 0.085444130000000 ] - [ -0.075385750000000, 0.075385750000000, -2.698142980000000 ]- # 15 (Si) - [ 2.890619070000000, -0.193944670000000, 0.016810470000000 ] - [ -0.193944670000000, 2.890619070000000, 0.016810470000000 ] - [ 0.065930400000000, 0.065930400000000, 3.062523250000000 ]- # 16 (Si) - [ 2.890619070000000, 0.193944670000000, -0.016810470000000 ] - [ 0.193944670000000, 2.890619070000000, 0.016810470000000 ] - [ -0.065930400000000, 0.065930400000000, 3.062523250000000 ]- # 17 (Si) - [ 2.890619070000000, 0.193944670000000, 0.016810470000000 ] - [ 0.193944670000000, 2.890619070000000, -0.016810470000000 ] - [ 0.065930400000000, -0.065930400000000, 3.062523250000000 ]- # 18 (Si) - [ 2.890619070000000, -0.193944670000000, -0.016810470000000 ] - [ -0.193944670000000, 2.890619070000000, -0.016810470000000 ] - [ -0.065930400000000, -0.065930400000000, 3.062523250000000 ]- # 19 (Si) - [ 3.471296880000000, -0.175739230000000, 0.000000000000000 ] - [ 0.175739230000000, 3.471296880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.016372500000000 ]- # 20 (Si) - [ 3.471296880000000, 0.175739230000000, 0.000000000000000 ] - [ -0.175739230000000, 3.471296880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.016372500000000 ]- # 21 (Y) - [ 3.739434450000000, 0.134636440000000, 0.362496760000000 ] - [ 0.134636440000000, 3.739434450000000, 0.362496760000000 ] - [ 0.207537750000000, 0.207537750000000, 3.714604590000000 ]- # 22 (Y) - [ 3.739434450000000, -0.134636440000000, -0.362496760000000 ] - [ -0.134636440000000, 3.739434450000000, 0.362496760000000 ] - [ -0.207537750000000, 0.207537750000000, 3.714604590000000 ]- # 23 (Y) - [ 3.739434450000000, -0.134636440000000, 0.362496760000000 ] - [ -0.134636440000000, 3.739434450000000, -0.362496760000000 ] - [ 0.207537750000000, -0.207537750000000, 3.714604590000000 ]- # 24 (Y) - [ 3.739434450000000, 0.134636440000000, -0.362496760000000 ] - [ 0.134636440000000, 3.739434450000000, -0.362496760000000 ] - [ -0.207537750000000, -0.207537750000000, 3.714604590000000 ]dielectric_constant: - [ 4.548986350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.548986350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.520791690000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1275917400000000, 0.1174094900000000, -0.0294863900000000 ] - [ -0.0012988300000000, 0.0002159000000000, 0.0005254900000000 ] - [ 0.0027326800000000, -0.0127937300000000, 0.0013881600000000 ] - [ -0.0014735900000000, -0.0005377500000000, 0.0001733900000000 ] - [ -0.0041872000000000, 0.0075208600000000, -0.0063203800000000 ] - [ -0.0020318600000000, 0.0012439500000000, 0.0021565100000000 ] - [ 0.0131534100000000, -0.0074945200000000, 0.0183401000000000 ] - [ 0.0011779000000000, -0.0012554200000000, -0.0037092000000000 ] - [ 0.0140247100000000, -0.0260662500000000, -0.0035910200000000 ] - [ 0.0004741100000000, 0.0007676900000000, -0.0002048400000000 ] - [ 0.0050125600000000, 0.0024320200000000, -0.0014097900000000 ] - [ 0.0080389300000000, -0.0021730900000000, 0.0004404100000000 ] - [ 0.0022981100000000, -0.0015175000000000, -0.0032387600000000 ] - 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