# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc74ed1c-7993-4f09-976d-d5fe82e2923e/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 NaSi2N3 / Cmc2_1 (36) / materials id 8973](https://mdr.nims.go.jp/datasets/ae91f022-6886-494b-bf70-62fa85009109) ## 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: - [ 4.746683170000000, -2.751297620000000, 0.000000000000000 ] # a - [ 4.746683170000000, 2.751297620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.881972490000000 ] # c points: - symbol: N # 1 coordinates: [ 0.227204080000000, 0.772795920000000, 0.968324210000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.772795920000000, 0.227204080000000, 0.468324210000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.906420960000000, 0.655384100000000, 0.359782650000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.344615900000000, 0.093579040000000, 0.359782650000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.655384100000000, 0.906420960000000, 0.859782650000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.093579040000000, 0.344615900000000, 0.859782650000000 ] mass: 14.006700 - symbol: Na # 7 coordinates: [ 0.336310660000000, 0.663689340000000, 0.485450550000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.663689340000000, 0.336310660000000, 0.985450550000000 ] mass: 22.989769 - symbol: Si # 9 coordinates: [ 0.324428680000000, 0.016837040000000, 0.011829960000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.675571320000000, 0.983162960000000, 0.511829960000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.016837040000000, 0.324428680000000, 0.511829960000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.983162960000000, 0.675571320000000, 0.011829960000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.105336712414281, -0.181732429223706, 0.000000000000000 ] # a* - [ 0.105336712414281, 0.181732429223706, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204835238635275 ] # c*unit_cell: lattice: - [ 9.493366340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.502595240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.881972490000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.772795920000000, 0.968324210000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.227204080000000, 0.468324210000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.280902530000000, 0.374481570000000, 0.359782650000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.719097470000000, 0.374481570000000, 0.359782650000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.280902530000000, 0.625518430000000, 0.859782650000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.719097470000000, 0.625518430000000, 0.859782650000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.500000000000000, 0.272795920000000, 0.968324210000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.727204080000000, 0.468324210000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 9 coordinates: [ 0.780902530000000, 0.874481570000000, 0.359782650000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 10 coordinates: [ 0.219097470000000, 0.874481570000000, 0.359782650000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 11 coordinates: [ 0.780902530000000, 0.125518430000000, 0.859782650000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 12 coordinates: [ 0.219097470000000, 0.125518430000000, 0.859782650000000 ] mass: 14.006700 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.663689340000000, 0.485450550000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.336310660000000, 0.985450550000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.163689340000000, 0.485450550000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.836310660000000, 0.985450550000000 ] mass: 22.989769 reduced_to: 14 - symbol: Si # 17 coordinates: [ 0.670632860000000, 0.346204180000000, 0.011829960000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.329367140000000, 0.653795820000000, 0.511829960000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.670632860000000, 0.653795820000000, 0.511829960000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.329367140000000, 0.346204180000000, 0.011829960000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.170632860000000, 0.846204180000000, 0.011829960000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.829367140000000, 0.153795820000000, 0.511829960000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 23 coordinates: [ 0.170632860000000, 0.153795820000000, 0.511829960000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.829367140000000, 0.846204180000000, 0.011829960000000 ] mass: 28.085500 reduced_to: 20supercell: lattice: - [ 9.493366340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.005190480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.763944980000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.386397960000000, 0.484162105000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.886397960000000, 0.484162105000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.386397960000000, 0.984162105000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.886397960000000, 0.984162105000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.113602040000000, 0.234162105000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.613602040000000, 0.234162105000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.113602040000000, 0.734162105000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.613602040000000, 0.734162105000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.280902530000000, 0.187240785000000, 0.179891325000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.280902530000000, 0.687240785000000, 0.179891325000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.280902530000000, 0.187240785000000, 0.679891325000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.280902530000000, 0.687240785000000, 0.679891325000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.719097470000000, 0.187240785000000, 0.179891325000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.719097470000000, 0.687240785000000, 0.179891325000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.719097470000000, 0.187240785000000, 0.679891325000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.719097470000000, 0.687240785000000, 0.679891325000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 17 coordinates: [ 0.280902530000000, 0.312759215000000, 0.429891325000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.280902530000000, 0.812759215000000, 0.429891325000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.280902530000000, 0.312759215000000, 0.929891325000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.280902530000000, 0.812759215000000, 0.929891325000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.719097470000000, 0.312759215000000, 0.429891325000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.719097470000000, 0.812759215000000, 0.429891325000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.719097470000000, 0.312759215000000, 0.929891325000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 24 coordinates: [ 0.719097470000000, 0.812759215000000, 0.929891325000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.500000000000000, 0.136397960000000, 0.484162105000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 26 coordinates: [ 0.500000000000000, 0.636397960000000, 0.484162105000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 27 coordinates: [ 0.500000000000000, 0.136397960000000, 0.984162105000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 28 coordinates: [ 0.500000000000000, 0.636397960000000, 0.984162105000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 29 coordinates: [ 0.500000000000000, 0.363602040000000, 0.234162105000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 30 coordinates: [ 0.500000000000000, 0.863602040000000, 0.234162105000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 31 coordinates: [ 0.500000000000000, 0.363602040000000, 0.734162105000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 32 coordinates: [ 0.500000000000000, 0.863602040000000, 0.734162105000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 33 coordinates: [ 0.780902530000000, 0.437240785000000, 0.179891325000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 34 coordinates: [ 0.780902530000000, 0.937240785000000, 0.179891325000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 35 coordinates: [ 0.780902530000000, 0.437240785000000, 0.679891325000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 36 coordinates: [ 0.780902530000000, 0.937240785000000, 0.679891325000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 37 coordinates: [ 0.219097470000000, 0.437240785000000, 0.179891325000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 38 coordinates: [ 0.219097470000000, 0.937240785000000, 0.179891325000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 39 coordinates: [ 0.219097470000000, 0.437240785000000, 0.679891325000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 40 coordinates: [ 0.219097470000000, 0.937240785000000, 0.679891325000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 41 coordinates: [ 0.780902530000000, 0.062759215000000, 0.429891325000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 42 coordinates: [ 0.780902530000000, 0.562759215000000, 0.429891325000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 43 coordinates: [ 0.780902530000000, 0.062759215000000, 0.929891325000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 44 coordinates: [ 0.780902530000000, 0.562759215000000, 0.929891325000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 45 coordinates: [ 0.219097470000000, 0.062759215000000, 0.429891325000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 46 coordinates: [ 0.219097470000000, 0.562759215000000, 0.429891325000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 47 coordinates: [ 0.219097470000000, 0.062759215000000, 0.929891325000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 48 coordinates: [ 0.219097470000000, 0.562759215000000, 0.929891325000000 ] mass: 14.006700 reduced_to: 21 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.331844670000000, 0.242725275000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.000000000000000, 0.831844670000000, 0.242725275000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.000000000000000, 0.331844670000000, 0.742725275000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.000000000000000, 0.831844670000000, 0.742725275000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.000000000000000, 0.168155330000000, 0.492725275000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.000000000000000, 0.668155330000000, 0.492725275000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.168155330000000, 0.992725275000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.000000000000000, 0.668155330000000, 0.992725275000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.500000000000000, 0.081844670000000, 0.242725275000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 58 coordinates: [ 0.500000000000000, 0.581844670000000, 0.242725275000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 59 coordinates: [ 0.500000000000000, 0.081844670000000, 0.742725275000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 60 coordinates: [ 0.500000000000000, 0.581844670000000, 0.742725275000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 61 coordinates: [ 0.500000000000000, 0.418155330000000, 0.492725275000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 62 coordinates: [ 0.500000000000000, 0.918155330000000, 0.492725275000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 63 coordinates: [ 0.500000000000000, 0.418155330000000, 0.992725275000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 64 coordinates: [ 0.500000000000000, 0.918155330000000, 0.992725275000000 ] mass: 22.989769 reduced_to: 53 - symbol: Si # 65 coordinates: [ 0.670632860000000, 0.173102090000000, 0.005914980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.670632860000000, 0.673102090000000, 0.005914980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.670632860000000, 0.173102090000000, 0.505914980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.670632860000000, 0.673102090000000, 0.505914980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.329367140000000, 0.326897910000000, 0.255914980000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.329367140000000, 0.826897910000000, 0.255914980000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.329367140000000, 0.326897910000000, 0.755914980000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.329367140000000, 0.826897910000000, 0.755914980000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.670632860000000, 0.326897910000000, 0.255914980000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.670632860000000, 0.826897910000000, 0.255914980000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.670632860000000, 0.326897910000000, 0.755914980000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.670632860000000, 0.826897910000000, 0.755914980000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.329367140000000, 0.173102090000000, 0.005914980000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.329367140000000, 0.673102090000000, 0.005914980000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.329367140000000, 0.173102090000000, 0.505914980000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.329367140000000, 0.673102090000000, 0.505914980000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.170632860000000, 0.423102090000000, 0.005914980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 82 coordinates: [ 0.170632860000000, 0.923102090000000, 0.005914980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 83 coordinates: [ 0.170632860000000, 0.423102090000000, 0.505914980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 84 coordinates: [ 0.170632860000000, 0.923102090000000, 0.505914980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 85 coordinates: [ 0.829367140000000, 0.076897910000000, 0.255914980000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 86 coordinates: [ 0.829367140000000, 0.576897910000000, 0.255914980000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 87 coordinates: [ 0.829367140000000, 0.076897910000000, 0.755914980000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 88 coordinates: [ 0.829367140000000, 0.576897910000000, 0.755914980000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 89 coordinates: [ 0.170632860000000, 0.076897910000000, 0.255914980000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 90 coordinates: [ 0.170632860000000, 0.576897910000000, 0.255914980000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 91 coordinates: [ 0.170632860000000, 0.076897910000000, 0.755914980000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 92 coordinates: [ 0.170632860000000, 0.576897910000000, 0.755914980000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 93 coordinates: [ 0.829367140000000, 0.423102090000000, 0.005914980000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 94 coordinates: [ 0.829367140000000, 0.923102090000000, 0.005914980000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 95 coordinates: [ 0.829367140000000, 0.423102090000000, 0.505914980000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 96 coordinates: [ 0.829367140000000, 0.923102090000000, 0.505914980000000 ] mass: 28.085500 reduced_to: 77born_effective_charge:- # 1 (N) - [ -3.880214610000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.802544540000000, -0.052148460000000 ] - [ 0.000000000000000, -0.026996590000000, -1.779767070000000 ]- # 2 (N) - [ -3.880214610000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.802544540000000, 0.052148460000000 ] - [ -0.000000000000000, 0.026996590000000, -1.779767070000000 ]- # 3 (N) - [ -2.192300130000000, -0.596868420000000, 0.411639380000000 ] - [ -0.642541790000000, -2.715730670000000, -0.095937350000000 ] - [ 0.293082740000000, -0.169581110000000, -2.818275880000000 ]- # 4 (N) - [ -2.192300130000000, 0.596868420000000, -0.411639380000000 ] - [ 0.642541790000000, -2.715730670000000, -0.095937350000000 ] - [ -0.293082740000000, -0.169581110000000, -2.818275880000000 ]- # 5 (N) - [ -2.192300130000000, 0.596868420000000, 0.411639380000000 ] - [ 0.642541790000000, -2.715730670000000, 0.095937350000000 ] - [ 0.293082740000000, 0.169581110000000, -2.818275880000000 ]- # 6 (N) - [ -2.192300130000000, -0.596868420000000, -0.411639380000000 ] - [ -0.642541790000000, -2.715730670000000, 0.095937350000000 ] - [ -0.293082740000000, 0.169581110000000, -2.818275880000000 ]- # 7 (Na) - [ 1.065332950000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.073272830000000, -0.039094440000000 ] - [ 0.000000000000000, -0.018194420000000, 1.007262170000000 ]- # 8 (Na) - [ 1.065332950000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.073272830000000, 0.039094440000000 ] - [ -0.000000000000000, 0.018194420000000, 1.007262170000000 ]- # 9 (Si) - [ 3.599740960000000, 0.063912980000000, -0.000619740000000 ] - [ -0.270479570000000, 3.080366530000000, 0.094329340000000 ] - [ -0.120521730000000, 0.052793090000000, 3.204528320000000 ]- # 10 (Si) - [ 3.599740960000000, 0.063912980000000, 0.000619740000000 ] - [ -0.270479570000000, 3.080366530000000, -0.094329340000000 ] - [ 0.120521730000000, -0.052793090000000, 3.204528320000000 ]- # 11 (Si) - [ 3.599740960000000, -0.063912980000000, -0.000619740000000 ] - [ 0.270479570000000, 3.080366530000000, -0.094329340000000 ] - [ -0.120521730000000, -0.052793090000000, 3.204528320000000 ]- # 12 (Si) - [ 3.599740960000000, -0.063912980000000, 0.000619740000000 ] - [ 0.270479570000000, 3.080366530000000, 0.094329340000000 ] - [ 0.120521730000000, 0.052793090000000, 3.204528320000000 ]dielectric_constant: - [ 4.383090780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.049699850000000, 0.000000000000000 ] - 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