# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f26b0739-340a-4ca9-803e-7eb89ffe4c29/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 NaBe4SbO7 / P6_3mc (186) / materials id 8075](https://mdr.nims.go.jp/datasets/56d84e50-593a-4e98-b1a4-7883ce86fbf9) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.450541590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.725270800000000, 4.720307480000000, 0.000000000000000 ] # b - 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symbol: O # 17 coordinates: [ 0.990156010000000, 0.495078000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.009843990000000, 0.504922000000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.495078000000000, 0.990156010000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.504922000000000, 0.495078000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.160888330000000, 0.839111670000000, 0.871166640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.839111670000000, 0.678223350000000, 0.371166640000000 ] mass: 15.999400 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874156160000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374156160000000 ] mass: 22.989769 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499557230000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999557230000000 ] mass: 121.760000 reduced_to: 26supercell: lattice: - [ 10.901083180000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.450541600000000, 9.440614960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.884529250000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.417199775000000, 0.082800225000000, 0.186628580000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.917199775000000, 0.082800225000000, 0.186628580000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.417199775000000, 0.582800225000000, 0.186628580000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.917199775000000, 0.582800225000000, 0.186628580000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.082800225000000, 0.165600445000000, 0.686628580000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.582800225000000, 0.165600445000000, 0.686628580000000 ] mass: 9.012182 reduced_to: 5 - 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symbol: O # 61 coordinates: [ 0.252461000000000, 0.004921995000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.752461000000000, 0.004921995000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.252461000000000, 0.504921995000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.752461000000000, 0.504921995000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.495078005000000, 0.247539000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.995078005000000, 0.247539000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.495078005000000, 0.747539000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.995078005000000, 0.747539000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.004921995000000, 0.252461000000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.504921995000000, 0.252461000000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.004921995000000, 0.752461000000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.504921995000000, 0.752461000000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.247539000000000, 0.495078005000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.747539000000000, 0.495078005000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.247539000000000, 0.995078005000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.747539000000000, 0.995078005000000, 0.628916810000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.252461000000000, 0.247539000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.752461000000000, 0.247539000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.252461000000000, 0.747539000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.752461000000000, 0.747539000000000, 0.128916810000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.080444165000000, 0.419555835000000, 0.871166640000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.580444165000000, 0.419555835000000, 0.871166640000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.080444165000000, 0.919555835000000, 0.871166640000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.580444165000000, 0.919555835000000, 0.871166640000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.419555835000000, 0.339111675000000, 0.371166640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.919555835000000, 0.339111675000000, 0.371166640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.419555835000000, 0.839111675000000, 0.371166640000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.919555835000000, 0.839111675000000, 0.371166640000000 ] mass: 15.999400 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.874156160000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.874156160000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.874156160000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.874156160000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.374156160000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.374156160000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.374156160000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.374156160000000 ] mass: 22.989769 reduced_to: 93 - symbol: Sb # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.499557230000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.499557230000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.499557230000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.499557230000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.999557230000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.999557230000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.999557230000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.999557230000000 ] mass: 121.760000 reduced_to: 101born_effective_charge:- # 1 (Be) - [ 1.767633960000000, 0.134056990000000, -0.154505220000000 ] - [ 0.134056990000000, 1.922429640000000, 0.089203630000000 ] - [ 0.234947410000000, -0.135646950000000, 1.954268190000000 ]- # 2 (Be) - [ 1.999827478894876, 0.000000000429683, -0.000000000190141 ] - [ 0.000000000846404, 1.690236121105124, 0.178407260656654 ] - [ 0.000000000536708, -0.271293900431868, 1.954268190000000 ]- # 3 (Be) - [ 1.767633961105124, -0.134056990562861, -0.154505219809859 ] - [ -0.134056990713225, 1.922429638894877, -0.089203630656654 ] - [ 0.234947409463292, 0.135646950431868, 1.954268190000000 ]- # 4 (Be) - [ 1.767633960000000, 0.134056990000000, 0.154505220000000 ] - [ 0.134056990000000, 1.922429640000000, -0.089203630000000 ] - [ -0.234947410000000, 0.135646950000000, 1.954268190000000 ]- # 5 (Be) - [ 1.962945520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.962945520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.715724120000000 ]- # 6 (Be) - [ 1.962945520000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.962945520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.715724120000000 ]- # 7 (Be) - [ 1.999827478894876, 0.000000000429683, 0.000000000190141 ] - [ 0.000000000846404, 1.690236121105124, -0.178407260656654 ] - [ -0.000000000536708, 0.271293900431868, 1.954268190000000 ]- # 8 (Be) - [ 1.767633961105124, -0.134056990562861, 0.154505219809859 ] - [ -0.134056990713225, 1.922429638894877, 0.089203630656654 ] - [ -0.234947409463292, -0.135646950431868, 1.954268190000000 ]- # 9 (O) - [ -2.037816790000000, -0.423357700000000, -0.153371520000000 ] - [ -0.423357700000000, -1.548965420000000, -0.088549090000000 ] - [ -0.078227600000000, -0.045164730000000, -2.155209840000000 ]- # 10 (O) - [ -1.806948540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.806948540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.886612320000000 ]- # 11 (O) - [ -1.806948540000000, -0.000000000000000, 0.000000000000000 ] - 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[ -0.000000000839513, -2.049929806539393, -0.571385568769183 ] - [ 0.000000001232958, -0.509857121200120, -1.612124360000000 ]- # 17 (O) - [ -2.031633271539393, -0.031690529093458, 0.494834415542352 ] - [ -0.031690529129004, -1.995040198460607, 0.285692788769183 ] - [ 0.441549218767042, 0.254928561200121, -1.612124360000000 ]- # 18 (O) - [ -2.031633271539393, -0.031690529093458, -0.494834415542352 ] - [ -0.031690529129004, -1.995040198460607, -0.285692788769183 ] - [ -0.441549218767042, -0.254928561200121, -1.612124360000000 ]- # 19 (O) - [ -1.976743663460607, -0.000000000938025, -0.000000004457648 ] - [ -0.000000000839513, -2.049929806539393, 0.571385568769183 ] - [ -0.000000001232958, 0.509857121200120, -1.612124360000000 ]- # 20 (O) - [ -2.031633270000000, 0.031690530000000, -0.494834420000000 ] - [ 0.031690530000000, -1.995040200000000, 0.285692780000000 ] - [ -0.441549220000000, 0.254928560000000, -1.612124360000000 ]- # 21 (O) - [ -2.037816785587752, 0.423357702309985, -0.153371521259797 ] - [ 0.423357702784841, -1.548965424412249, 0.088549087493049 ] - [ -0.078227603617794, 0.045164723899522, -2.155209840000000 ]- # 22 (O) - [ -1.304539739412249, -0.000000003442853, -0.000000001259797 ] - [ -0.000000001651973, -2.282242470587751, 0.177098177493049 ] - [ -0.000000003617794, 0.090329453899522, -2.155209840000000 ]- # 23 (Na) - [ 1.152376180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.152376180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.152933100000000 ]- # 24 (Na) - [ 1.152376180000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.152376180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.152933100000000 ]- # 25 (Sb) - [ 4.576714950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.576714950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.457153120000000 ]- # 26 (Sb) - [ 4.576714950000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.576714950000000, 0.000000000000000 ] - 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