# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f2fcd07-68df-4055-b352-6dcb61ea0ef4/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 Hg7Cl2O3 / Pbcm (57) / materials id 541193](https://mdr.nims.go.jp/datasets/25843258-2ffa-453a-b08b-73ed8d2a506d) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.494516240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.846262440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.910541139999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.471201110000000, 0.117094720000000, 0.581522710000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.471201110000000, 0.382905280000000, 0.418477290000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.528798890000000, 0.617094720000000, 0.918477290000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.528798890000000, 0.882905280000000, 0.081522710000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.528798890000000, 0.882905280000000, 0.418477290000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.528798890000000, 0.617094720000000, 0.581522710000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.471201110000000, 0.382905280000000, 0.081522710000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.471201110000000, 0.117094720000000, 0.918477290000000 ] mass: 200.590000 - symbol: Hg # 9 coordinates: [ 0.683744240000000, 0.291160020000000, 0.630601050000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.683744240000000, 0.208839980000000, 0.369398950000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.316255760000000, 0.791160020000000, 0.869398950000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.316255760000000, 0.708839980000000, 0.130601050000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.316255760000000, 0.708839980000000, 0.369398950000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.316255760000000, 0.791160020000000, 0.630601050000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.683744240000000, 0.208839980000000, 0.130601050000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.683744240000000, 0.291160020000000, 0.869398950000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.136732400000000, 0.043280770000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.136732400000000, 0.456719230000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.863267600000000, 0.543280770000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.863267600000000, 0.956719230000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.172763090000000, 0.239592160000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.172763090000000, 0.260407840000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.827236910000000, 0.739592160000000, 0.250000000000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.827236910000000, 0.760407840000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Cl # 29 coordinates: [ 0.070620010000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 - 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symbol: O # 40 coordinates: [ 0.132208290000000, 0.633896660000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.287482840000000, 0.970465210000000, 0.552794820000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.287482840000000, 0.529534790000000, 0.447205180000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.712517160000000, 0.470465210000000, 0.947205180000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.712517160000000, 0.029534790000000, 0.052794820000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.712517160000000, 0.029534790000000, 0.447205180000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.712517160000000, 0.470465210000000, 0.552794820000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.287482840000000, 0.529534790000000, 0.052794820000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.287482840000000, 0.970465210000000, 0.947205180000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.153976056575386, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084414810583919, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.071887929443987 ] # c*unit_cell: lattice: - [ 6.494516240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.846262440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.910541139999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.471201110000000, 0.117094720000000, 0.581522710000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.471201110000000, 0.382905280000000, 0.418477290000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.528798890000000, 0.617094720000000, 0.918477290000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.528798890000000, 0.882905280000000, 0.081522710000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.528798890000000, 0.882905280000000, 0.418477290000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.528798890000000, 0.617094720000000, 0.581522710000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.471201110000000, 0.382905280000000, 0.081522710000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.471201110000000, 0.117094720000000, 0.918477290000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.683744240000000, 0.291160020000000, 0.630601050000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.683744240000000, 0.208839980000000, 0.369398950000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.316255760000000, 0.791160020000000, 0.869398950000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.316255760000000, 0.708839980000000, 0.130601050000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.316255760000000, 0.708839980000000, 0.369398950000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.316255760000000, 0.791160020000000, 0.630601050000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.683744240000000, 0.208839980000000, 0.130601050000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.683744240000000, 0.291160020000000, 0.869398950000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.136732400000000, 0.043280770000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.136732400000000, 0.456719230000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.863267600000000, 0.543280770000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.863267600000000, 0.956719230000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.172763090000000, 0.239592160000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.172763090000000, 0.260407840000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.827236910000000, 0.739592160000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.827236910000000, 0.760407840000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 24 - 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symbol: Cl # 34 coordinates: [ 0.338244720000000, 0.049696330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.661755280000000, 0.950303670000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.661755280000000, 0.549696330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.867791710000000, 0.366103340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.867791710000000, 0.133896660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.132208290000000, 0.866103340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.132208290000000, 0.633896660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.287482840000000, 0.970465210000000, 0.552794820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.287482840000000, 0.529534790000000, 0.447205180000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.712517160000000, 0.470465210000000, 0.947205180000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.712517160000000, 0.029534790000000, 0.052794820000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.712517160000000, 0.029534790000000, 0.447205180000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.712517160000000, 0.470465210000000, 0.552794820000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.287482840000000, 0.529534790000000, 0.052794820000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.287482840000000, 0.970465210000000, 0.947205180000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 12.989032480000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.846262440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.910541139999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.235600555000000, 0.117094720000000, 0.581522710000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.735600555000000, 0.117094720000000, 0.581522710000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.235600555000000, 0.382905280000000, 0.418477290000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.735600555000000, 0.382905280000000, 0.418477290000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 5 coordinates: [ 0.264399445000000, 0.617094720000000, 0.918477290000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.764399445000000, 0.617094720000000, 0.918477290000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.264399445000000, 0.882905280000000, 0.081522710000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.764399445000000, 0.882905280000000, 0.081522710000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 9 coordinates: [ 0.264399445000000, 0.882905280000000, 0.418477290000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.764399445000000, 0.882905280000000, 0.418477290000000 ] mass: 200.590000 reduced_to: 9 - 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symbol: Hg # 20 coordinates: [ 0.841872120000000, 0.208839980000000, 0.369398950000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 21 coordinates: [ 0.158127880000000, 0.791160020000000, 0.869398950000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.658127880000000, 0.791160020000000, 0.869398950000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.158127880000000, 0.708839980000000, 0.130601050000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.658127880000000, 0.708839980000000, 0.130601050000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 25 coordinates: [ 0.158127880000000, 0.708839980000000, 0.369398950000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.658127880000000, 0.708839980000000, 0.369398950000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.158127880000000, 0.791160020000000, 0.630601050000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.658127880000000, 0.791160020000000, 0.630601050000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 29 coordinates: [ 0.341872120000000, 0.208839980000000, 0.130601050000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.841872120000000, 0.208839980000000, 0.130601050000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.341872120000000, 0.291160020000000, 0.869398950000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.841872120000000, 0.291160020000000, 0.869398950000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 33 coordinates: [ 0.068366200000000, 0.043280770000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.568366200000000, 0.043280770000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 35 coordinates: [ 0.068366200000000, 0.456719230000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 35 - symbol: Hg # 36 coordinates: [ 0.568366200000000, 0.456719230000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 35 - symbol: Hg # 37 coordinates: [ 0.431633800000000, 0.543280770000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 37 - 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symbol: Hg # 47 coordinates: [ 0.413618455000000, 0.760407840000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 47 - symbol: Hg # 48 coordinates: [ 0.913618455000000, 0.760407840000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 47 - symbol: Hg # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 51 - symbol: Hg # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 51 - symbol: Hg # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 53 - symbol: Hg # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 53 - symbol: Hg # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.035310005000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.535310005000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.464689995000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.964689995000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 61 coordinates: [ 0.464689995000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.964689995000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.035310005000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.535310005000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 63 - 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