# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/546cddc5-acf8-4b33-aa31-3204eea9ee15/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 LiSi2N3 / Cmc2_1 (36) / materials id 5853](https://mdr.nims.go.jp/datasets/0610f966-3f85-44cf-9372-268baacd8e3a) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.612870270000000, -2.645056570000000, 0.000000000000000 ] # a - [ 4.612870270000000, 2.645056570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.780073770000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.840217390000000, 0.159782610000000, 0.999233660000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.159782610000000, 0.840217390000000, 0.499233660000000 ] mass: 6.941000 - symbol: N # 3 coordinates: [ 0.162488660000000, 0.443120700000000, 0.624259900000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.837511340000000, 0.556879300000000, 0.124259900000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.223416330000000, 0.776583670000000, 0.068180180000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.776583670000000, 0.223416330000000, 0.568180180000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.556879300000000, 0.837511340000000, 0.624259900000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.443120700000000, 0.162488660000000, 0.124259900000000 ] mass: 14.006700 - symbol: Si # 9 coordinates: [ 0.170739840000000, 0.498166560000000, 0.986893180000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.829260160000000, 0.501833440000000, 0.486893180000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.498166560000000, 0.170739840000000, 0.486893180000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.501833440000000, 0.829260160000000, 0.986893180000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.108392382775595, -0.189031873900527, 0.000000000000000 ] # a* - [ 0.108392382775595, 0.189031873900527, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.209201792297862 ] # c*unit_cell: lattice: - [ 9.225740540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.290113140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.780073770000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.659782610000000, 0.999233660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.340217390000000, 0.499233660000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.159782610000000, 0.999233660000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.840217390000000, 0.499233660000000 ] mass: 6.941000 reduced_to: 2 - symbol: N # 5 coordinates: [ 0.802804680000000, 0.640316020000000, 0.624259900000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.697195320000000, 0.859683980000000, 0.124259900000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.500000000000000, 0.276583670000000, 0.068180180000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.723416330000000, 0.568180180000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.697195320000000, 0.140316020000000, 0.624259900000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.802804680000000, 0.359683980000000, 0.124259900000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.302804680000000, 0.140316020000000, 0.624259900000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 12 coordinates: [ 0.197195320000000, 0.359683980000000, 0.124259900000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.776583670000000, 0.068180180000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.223416330000000, 0.568180180000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.197195320000000, 0.640316020000000, 0.624259900000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.302804680000000, 0.859683980000000, 0.124259900000000 ] mass: 14.006700 reduced_to: 10 - symbol: Si # 17 coordinates: [ 0.834453200000000, 0.663713360000000, 0.986893180000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.665546800000000, 0.836286640000000, 0.486893180000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.834453200000000, 0.336286640000000, 0.486893180000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.665546800000000, 0.163713360000000, 0.986893180000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.334453200000000, 0.163713360000000, 0.986893180000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.165546800000000, 0.336286640000000, 0.486893180000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 23 coordinates: [ 0.334453200000000, 0.836286640000000, 0.486893180000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.165546800000000, 0.663713360000000, 0.986893180000000 ] mass: 28.085500 reduced_to: 20supercell: lattice: - [ 9.225740540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.580226280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.560147540000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.329891305000000, 0.499616830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.829891305000000, 0.499616830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.329891305000000, 0.999616830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.829891305000000, 0.999616830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.170108695000000, 0.249616830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.670108695000000, 0.249616830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.170108695000000, 0.749616830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.670108695000000, 0.749616830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.079891305000000, 0.499616830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.579891305000000, 0.499616830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.079891305000000, 0.999616830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.579891305000000, 0.999616830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.420108695000000, 0.249616830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.920108695000000, 0.249616830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.420108695000000, 0.749616830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.920108695000000, 0.749616830000000 ] mass: 6.941000 reduced_to: 5 - symbol: N # 17 coordinates: [ 0.802804680000000, 0.320158010000000, 0.312129950000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.802804680000000, 0.820158010000000, 0.312129950000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.802804680000000, 0.320158010000000, 0.812129950000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.802804680000000, 0.820158010000000, 0.812129950000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.697195320000000, 0.429841990000000, 0.062129950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.697195320000000, 0.929841990000000, 0.062129950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.697195320000000, 0.429841990000000, 0.562129950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 24 coordinates: [ 0.697195320000000, 0.929841990000000, 0.562129950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.500000000000000, 0.138291835000000, 0.034090090000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.500000000000000, 0.638291835000000, 0.034090090000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.500000000000000, 0.138291835000000, 0.534090090000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.500000000000000, 0.638291835000000, 0.534090090000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.500000000000000, 0.361708165000000, 0.284090090000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.500000000000000, 0.861708165000000, 0.284090090000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.500000000000000, 0.361708165000000, 0.784090090000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.500000000000000, 0.861708165000000, 0.784090090000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.697195320000000, 0.070158010000000, 0.312129950000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.697195320000000, 0.570158010000000, 0.312129950000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.697195320000000, 0.070158010000000, 0.812129950000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.697195320000000, 0.570158010000000, 0.812129950000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.802804680000000, 0.179841990000000, 0.062129950000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.802804680000000, 0.679841990000000, 0.062129950000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.802804680000000, 0.179841990000000, 0.562129950000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.802804680000000, 0.679841990000000, 0.562129950000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.302804680000000, 0.070158010000000, 0.312129950000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 42 coordinates: [ 0.302804680000000, 0.570158010000000, 0.312129950000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 43 coordinates: [ 0.302804680000000, 0.070158010000000, 0.812129950000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 44 coordinates: [ 0.302804680000000, 0.570158010000000, 0.812129950000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 45 coordinates: [ 0.197195320000000, 0.179841990000000, 0.062129950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 46 coordinates: [ 0.197195320000000, 0.679841990000000, 0.062129950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 47 coordinates: [ 0.197195320000000, 0.179841990000000, 0.562129950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 48 coordinates: [ 0.197195320000000, 0.679841990000000, 0.562129950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 49 coordinates: [ 0.000000000000000, 0.388291835000000, 0.034090090000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 50 coordinates: [ 0.000000000000000, 0.888291835000000, 0.034090090000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 51 coordinates: [ 0.000000000000000, 0.388291835000000, 0.534090090000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 52 coordinates: [ 0.000000000000000, 0.888291835000000, 0.534090090000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 53 coordinates: [ 0.000000000000000, 0.111708165000000, 0.284090090000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 54 coordinates: [ 0.000000000000000, 0.611708165000000, 0.284090090000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 55 coordinates: [ 0.000000000000000, 0.111708165000000, 0.784090090000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 56 coordinates: [ 0.000000000000000, 0.611708165000000, 0.784090090000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 57 coordinates: [ 0.197195320000000, 0.320158010000000, 0.312129950000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 58 coordinates: [ 0.197195320000000, 0.820158010000000, 0.312129950000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 59 coordinates: [ 0.197195320000000, 0.320158010000000, 0.812129950000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 60 coordinates: [ 0.197195320000000, 0.820158010000000, 0.812129950000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 61 coordinates: [ 0.302804680000000, 0.429841990000000, 0.062129950000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 62 coordinates: [ 0.302804680000000, 0.929841990000000, 0.062129950000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 63 coordinates: [ 0.302804680000000, 0.429841990000000, 0.562129950000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 64 coordinates: [ 0.302804680000000, 0.929841990000000, 0.562129950000000 ] mass: 14.006700 reduced_to: 37 - symbol: Si # 65 coordinates: [ 0.834453200000000, 0.331856680000000, 0.493446590000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.834453200000000, 0.831856680000000, 0.493446590000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.834453200000000, 0.331856680000000, 0.993446590000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.834453200000000, 0.831856680000000, 0.993446590000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.665546800000000, 0.418143320000000, 0.243446590000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.665546800000000, 0.918143320000000, 0.243446590000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.665546800000000, 0.418143320000000, 0.743446590000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.665546800000000, 0.918143320000000, 0.743446590000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.834453200000000, 0.168143320000000, 0.243446590000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.834453200000000, 0.668143320000000, 0.243446590000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.834453200000000, 0.168143320000000, 0.743446590000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.834453200000000, 0.668143320000000, 0.743446590000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.665546800000000, 0.081856680000000, 0.493446590000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.665546800000000, 0.581856680000000, 0.493446590000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.665546800000000, 0.081856680000000, 0.993446590000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.665546800000000, 0.581856680000000, 0.993446590000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.334453200000000, 0.081856680000000, 0.493446590000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 82 coordinates: [ 0.334453200000000, 0.581856680000000, 0.493446590000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 83 coordinates: [ 0.334453200000000, 0.081856680000000, 0.993446590000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 84 coordinates: [ 0.334453200000000, 0.581856680000000, 0.993446590000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 85 coordinates: [ 0.165546800000000, 0.168143320000000, 0.243446590000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 86 coordinates: [ 0.165546800000000, 0.668143320000000, 0.243446590000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 87 coordinates: [ 0.165546800000000, 0.168143320000000, 0.743446590000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 88 coordinates: [ 0.165546800000000, 0.668143320000000, 0.743446590000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 89 coordinates: [ 0.334453200000000, 0.418143320000000, 0.243446590000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 90 coordinates: [ 0.334453200000000, 0.918143320000000, 0.243446590000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 91 coordinates: [ 0.334453200000000, 0.418143320000000, 0.743446590000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 92 coordinates: [ 0.334453200000000, 0.918143320000000, 0.743446590000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 93 coordinates: [ 0.165546800000000, 0.331856680000000, 0.493446590000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 94 coordinates: [ 0.165546800000000, 0.831856680000000, 0.493446590000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 95 coordinates: [ 0.165546800000000, 0.331856680000000, 0.993446590000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 96 coordinates: [ 0.165546800000000, 0.831856680000000, 0.993446590000000 ] mass: 28.085500 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 0.970103260000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.027494400000000, 0.008155070000000 ] - [ 0.000000000000000, 0.025887120000000, 1.057886560000000 ]- # 2 (Li) - [ 0.970103260000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.027494400000000, -0.008155070000000 ] - [ -0.000000000000000, -0.025887120000000, 1.057886560000000 ]- # 3 (N) - [ -2.178628050000000, 0.442414280000000, -0.351203880000000 ] - [ 0.576439780000000, -2.597368910000000, -0.115171180000000 ] - [ -0.251290620000000, -0.188149800000000, -2.806158330000000 ]- # 4 (N) - [ -2.178628050000000, 0.442414280000000, 0.351203880000000 ] - [ 0.576439780000000, -2.597368910000000, 0.115171180000000 ] - [ 0.251290620000000, 0.188149800000000, -2.806158330000000 ]- # 5 (N) - [ -3.402462230000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.936919690000000, -0.106459670000000 ] - [ -0.000000000000000, -0.028040840000000, -1.936623110000000 ]- # 6 (N) - [ -3.402462230000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.936919690000000, 0.106459670000000 ] - [ 0.000000000000000, 0.028040840000000, -1.936623110000000 ]- # 7 (N) - [ -2.178628050000000, -0.442414280000000, 0.351203880000000 ] - [ -0.576439780000000, -2.597368910000000, -0.115171180000000 ] - [ 0.251290620000000, -0.188149800000000, -2.806158330000000 ]- # 8 (N) - [ -2.178628050000000, -0.442414280000000, -0.351203880000000 ] - [ -0.576439780000000, -2.597368910000000, 0.115171180000000 ] - [ -0.251290620000000, 0.188149800000000, -2.806158330000000 ]- # 9 (Si) - [ 3.394807540000000, 0.205715050000000, 0.117476260000000 ] - [ -0.283887450000000, 3.052081550000000, 0.086193050000000 ] - [ -0.135807710000000, 0.023767960000000, 3.245526610000000 ]- # 10 (Si) - [ 3.394807540000000, 0.205715050000000, -0.117476260000000 ] - [ -0.283887450000000, 3.052081550000000, -0.086193050000000 ] - [ 0.135807710000000, -0.023767960000000, 3.245526610000000 ]- # 11 (Si) - [ 3.394807540000000, -0.205715050000000, 0.117476260000000 ] - [ 0.283887450000000, 3.052081550000000, -0.086193050000000 ] - [ -0.135807710000000, -0.023767960000000, 3.245526610000000 ]- # 12 (Si) - [ 3.394807540000000, -0.205715050000000, -0.117476260000000 ] - [ 0.283887450000000, 3.052081550000000, 0.086193050000000 ] - [ 0.135807710000000, 0.023767960000000, 3.245526610000000 ]dielectric_constant: - [ 4.398215490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.207980060000000, 0.000000000000000 ] - 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