# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/335fb5bb-f6fe-4187-bb11-1dedcb08d91b/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 In2Se3 / P6_1 (169) / materials id 612740](https://mdr.nims.go.jp/datasets/f36d0f45-8d70-4d95-8ef2-cf3dd9f43946) ## 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_1" number: 169 Hall_symbol: "P 61"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.132547770000000, -0.000000100000000, 0.000000000000000 ] # a - [ -3.566273800000000, 6.176967610000000, 0.000000000000000 ] # b - 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symbol: Se # 117 coordinates: [ 0.326093455000000, 0.349286775000000, 0.468985830000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.826093455000000, 0.349286775000000, 0.468985830000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.326093455000000, 0.849286775000000, 0.468985830000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.826093455000000, 0.849286775000000, 0.468985830000000 ] mass: 78.960000 reduced_to: 117born_effective_charge:- # 1 (In) - [ 2.796105870000000, -0.620577050000000, -0.468570720000000 ] - [ 0.555641390000000, 2.631094170000000, 0.257105450000000 ] - [ -0.200439320000000, 0.651266540000000, 2.767026270000000 ]- # 2 (In) - [ 2.644229129434829, -0.643327466519228, 0.011625508834348 ] - [ 0.532890973383359, 2.782970910565171, -0.534346872213280 ] - [ -0.463793708460411, -0.499218812819965, 2.767026270000000 ]- # 3 (In) - [ 2.651378610000000, 0.588632950000000, -0.633263160000000 ] - [ -0.602316880000000, 2.839252100000000, -0.045536410000000 ] - [ -0.264373090000000, -0.099622340000000, 3.894270460000000 ]- # 4 (In) - [ 2.651378610000000, 0.588632950000000, 0.633263160000000 ] - [ -0.602316880000000, 2.839252100000000, 0.045536410000000 ] - [ 0.264373090000000, 0.099622340000000, 3.894270460000000 ]- # 5 (In) - [ 2.644229129434829, -0.643327466519228, -0.011625508834348 ] - [ 0.532890973383359, 2.782970910565171, 0.534346872213280 ] - [ 0.463793708460411, 0.499218812819965, 2.767026270000000 ]- # 6 (In) - [ 2.700465061022905, -0.500423142734874, -0.456945211165652 ] - [ 0.675795297313773, 2.726734978977095, -0.277241422213280 ] - [ -0.664233028460411, 0.152047727180035, 2.767026270000000 ]- # 7 (In) - [ 2.700465061022905, -0.500423142734874, 0.456945211165652 ] - [ 0.675795297313773, 2.726734978977095, 0.277241422213280 ] - [ 0.664233028460411, -0.152047727180035, 2.767026270000000 ]- # 8 (In) - [ 2.796105870000000, -0.620577050000000, 0.468570720000000 ] - [ 0.555641390000000, 2.631094170000000, -0.257105450000000 ] - [ 0.200439320000000, -0.651266540000000, 2.767026270000000 ]- # 9 (In) - [ 2.798209042559179, 0.517544289740673, -0.277195892301265 ] - [ -0.673405540241283, 2.692421667440822, -0.571190189054854 ] - [ -0.045911067680868, -0.278764981945743, 3.894270460000000 ]- # 10 (In) - [ 2.786358411977355, 0.680247504447269, 0.356067267698735 ] - [ -0.510702325407762, 2.704272298022646, -0.525653779054854 ] - [ 0.218462022319132, -0.179142641945743, 3.894270460000000 ]- # 11 (In) - [ 2.798209042559179, 0.517544289740673, 0.277195892301265 ] - [ -0.673405540241283, 2.692421667440822, 0.571190189054854 ] - [ 0.045911067680868, 0.278764981945743, 3.894270460000000 ]- # 12 (In) - [ 2.786358411977355, 0.680247504447269, -0.356067267698735 ] - [ -0.510702325407762, 2.704272298022646, 0.525653779054854 ] - [ -0.218462022319132, 0.179142641945743, 3.894270460000000 ]- # 13 (Se) - [ -1.042621910000000, 0.158650880000000, -0.480138600000000 ] - [ -0.026127920000000, -2.565231940000000, -0.303652830000000 ] - [ -0.426691630000000, -0.289367130000000, -2.284756240000000 ]- # 14 (Se) - [ -1.229983960000000, 0.016921390000000, 0.428561610000000 ] - [ 0.084014490000000, -2.458993380000000, 0.234130180000000 ] - [ 0.224957650000000, 0.299173300000000, -2.300794660000000 ]- # 15 (Se) - [ -1.070315500000000, -0.113777030000000, -0.345128250000000 ] - [ 0.018640050000000, -2.550684050000000, 0.240610260000000 ] - [ -0.171340650000000, 0.182623790000000, -2.075745840000000 ]- # 16 (Se) - [ -2.195447543091734, 0.473396169682035, 0.011518121506585 ] - [ 0.540489269554426, -1.493529796908267, 0.488210331445933 ] - [ -0.146612853090521, 0.344405689663196, -2.300794660000000 ]- # 17 (Se) - [ -2.241963557541029, 0.718568143064757, -0.022901764495619 ] - [ 0.533789342900399, -1.365890292458971, 0.567638640039315 ] - [ -0.037253470798545, 0.514209356076089, -2.284756240000000 ]- # 18 (Se) - [ -1.070315500000000, -0.113777030000000, 0.345128250000000 ] - [ 0.018640050000000, -2.550684050000000, -0.240610260000000 ] - [ 0.171340650000000, -0.182623790000000, -2.075745840000000 ]- # 19 (Se) - [ -2.127195307530879, -0.600050822504277, 0.503040364495619 ] - [ -0.784829623687572, -1.480658542469121, -0.263985810039315 ] - [ 0.463945100798545, -0.224842226076089, -2.284756240000000 ]- # 20 (Se) - [ -2.108034506882157, -0.590957209100684, 0.417043488493415 ] - [ -0.523864110053463, -1.580942833117843, -0.254080151445933 ] - [ 0.371570503090521, -0.045232389663196, -2.300794660000000 ]- # 21 (Se) - [ -1.042621910000000, 0.158650880000000, 0.480138600000000 ] - [ -0.026127920000000, -2.565231940000000, 0.303652830000000 ] - [ 0.426691630000000, 0.289367130000000, -2.284756240000000 ]- # 22 (Se) - [ -2.221787433257349, -0.683442680044579, 0.035810472563508 ] - [ -0.551025601107976, -1.399212116742651, 0.419194962239957 ] - [ 0.072486516501575, 0.239697250499225, -2.075745840000000 ]- # 23 (Se) - [ -2.139396391691120, 0.598594090643544, -0.380938722563508 ] - [ 0.731011170671466, -1.481603158308880, -0.178584702239957 ] - [ -0.243827166501575, -0.057073460499225, -2.075745840000000 ]- # 24 (Se) - [ -2.139396391691120, 0.598594090643544, 0.380938722563508 ] - [ 0.731011170671466, -1.481603158308880, 0.178584702239957 ] - [ 0.243827166501575, 0.057073460499225, -2.075745840000000 ]- # 25 (Se) - [ -2.241963557541029, 0.718568143064757, 0.022901764495619 ] - [ 0.533789342900399, -1.365890292458971, -0.567638640039315 ] - [ 0.037253470798545, -0.514209356076089, -2.284756240000000 ]- # 26 (Se) - [ -2.108034506882157, -0.590957209100684, -0.417043488493415 ] - [ -0.523864110053463, -1.580942833117843, 0.254080151445933 ] - [ -0.371570503090521, 0.045232389663196, -2.300794660000000 ]- # 27 (Se) - [ -2.221787433257349, -0.683442680044579, -0.035810472563508 ] - [ -0.551025601107976, -1.399212116742651, -0.419194962239957 ] - [ -0.072486516501575, -0.239697250499225, -2.075745840000000 ]- # 28 (Se) - [ -1.229983960000000, 0.016921390000000, -0.428561610000000 ] - [ 0.084014490000000, -2.458993380000000, -0.234130180000000 ] - [ -0.224957650000000, -0.299173300000000, -2.300794660000000 ]- # 29 (Se) - 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