# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da16ad65-fd02-4a1a-904f-25b8e4ff91d9/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 KAlSiO4 / P31c (159) / materials id 9480](https://mdr.nims.go.jp/datasets/47b3cf14-c040-4926-b8cb-166b41bbf14a) ## 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: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.173256910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.586628450000000, 4.480171900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.810656570000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242831180000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.742831180000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.376132440000000, 0.985473770000000, 0.500078600000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.609341330000000, 0.623867560000000, 0.500078600000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.014526230000000, 0.390658670000000, 0.500078600000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.390658670000000, 0.014526230000000, 0.000078600000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.623867560000000, 0.609341330000000, 0.000078600000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.985473770000000, 0.376132440000000, 0.000078600000000 ] mass: 15.999400 - symbol: Al # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.940526650000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.440526650000000 ] mass: 26.981539 - symbol: Si # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.058180540000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.558180540000000 ] mass: 28.085500 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247225810000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747225810000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.193301824633333, 0.111602860379864, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.223205721191189, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.113498919411405 ] # c*unit_cell: lattice: - [ 5.173256910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.586628450000000, 4.480171900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.810656570000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242831180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.742831180000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.376132440000000, 0.985473770000000, 0.500078600000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.609341330000000, 0.623867560000000, 0.500078600000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.014526230000000, 0.390658670000000, 0.500078600000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.390658670000000, 0.014526230000000, 0.000078600000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.623867560000000, 0.609341330000000, 0.000078600000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.985473770000000, 0.376132440000000, 0.000078600000000 ] mass: 15.999400 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.940526650000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.440526650000000 ] mass: 26.981539 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.058180540000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.558180540000000 ] mass: 28.085500 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247225810000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.747225810000000 ] mass: 39.098300 reduced_to: 14supercell: lattice: - [ 10.346513820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.173256900000000, 8.960343800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.621313140000002 ] # c points: - symbol: O # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.121415590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.121415590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.121415590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.121415590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.621415590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.621415590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.621415590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.621415590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.371415590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.371415590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.371415590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.371415590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.871415590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.871415590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.871415590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.871415590000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.188066220000000, 0.492736885000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.688066220000000, 0.492736885000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.188066220000000, 0.992736885000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.688066220000000, 0.992736885000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.188066220000000, 0.492736885000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.688066220000000, 0.492736885000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.188066220000000, 0.992736885000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.688066220000000, 0.992736885000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.304670665000000, 0.311933780000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.804670665000000, 0.311933780000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.304670665000000, 0.811933780000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.804670665000000, 0.811933780000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.304670665000000, 0.311933780000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.804670665000000, 0.311933780000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.304670665000000, 0.811933780000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.804670665000000, 0.811933780000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.007263115000000, 0.195329335000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.507263115000000, 0.195329335000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.007263115000000, 0.695329335000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.507263115000000, 0.695329335000000, 0.250039300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.007263115000000, 0.195329335000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.507263115000000, 0.195329335000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.007263115000000, 0.695329335000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.507263115000000, 0.695329335000000, 0.750039300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.195329335000000, 0.007263115000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.695329335000000, 0.007263115000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.195329335000000, 0.507263115000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.695329335000000, 0.507263115000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.195329335000000, 0.007263115000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.695329335000000, 0.007263115000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.195329335000000, 0.507263115000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.695329335000000, 0.507263115000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.311933780000000, 0.304670665000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.811933780000000, 0.304670665000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.311933780000000, 0.804670665000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.811933780000000, 0.804670665000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.311933780000000, 0.304670665000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.811933780000000, 0.304670665000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.311933780000000, 0.804670665000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.811933780000000, 0.804670665000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.492736885000000, 0.188066220000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.992736885000000, 0.188066220000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.492736885000000, 0.688066220000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.992736885000000, 0.688066220000000, 0.000039300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.492736885000000, 0.188066220000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.992736885000000, 0.188066220000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.492736885000000, 0.688066220000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.992736885000000, 0.688066220000000, 0.500039300000000 ] mass: 15.999400 reduced_to: 57 - symbol: Al # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.470263325000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.470263325000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.470263325000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.470263325000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.970263325000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.970263325000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.970263325000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.970263325000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.220263325000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.220263325000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.220263325000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.220263325000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.720263325000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.720263325000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.720263325000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.720263325000000 ] mass: 26.981539 reduced_to: 73 - symbol: Si # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.029090270000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.029090270000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.029090270000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.029090270000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.529090270000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.529090270000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.529090270000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.529090270000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.279090270000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.279090270000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.279090270000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.279090270000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.779090270000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.779090270000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.779090270000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.779090270000000 ] mass: 28.085500 reduced_to: 89 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.123612905000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.123612905000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.123612905000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.123612905000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.623612905000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.623612905000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.623612905000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.623612905000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.373612905000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.373612905000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.373612905000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.373612905000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873612905000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.873612905000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.873612905000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.873612905000000 ] mass: 39.098300 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.227420190000000, 0.040634580000000, 0.000000000000000 ] - [ -0.040634570000000, -1.227420190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.850980730000000 ]- # 2 (O) - [ -1.227420194387075, -0.040634572401363, 0.000000000000000 ] - [ 0.040634577598637, -1.227420185612925, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.850980730000000 ]- # 3 (O) - [ -1.345408160000000, 0.105330900000000, -0.036690080000000 ] - [ 0.097933600000000, -2.390008460000000, 0.425718660000000 ] - [ -0.033039170000000, 0.494893200000000, -1.359859140000000 ]- # 4 (O) - [ -2.216874495340699, 0.405207722026803, 0.387028214030536 ] - [ 0.397810424556086, -1.518542124659301, -0.181084789033631 ] - [ 0.445109668809524, -0.218833839009595, -1.359859140000000 ]- # 5 (O) - [ -2.040842274646917, -0.499442673489366, -0.350338134030536 ] - [ -0.506839973115136, -1.694574345353082, -0.244633870966369 ] - [ -0.412070498809524, -0.276059360990405, -1.359859140000000 ]- # 6 (O) - [ -1.345408160235105, -0.105330900000000, -0.036690080000000 ] - [ -0.097933602331608, -2.390008459764895, -0.425718659918106 ] - [ -0.033039171104630, -0.494893200000000, -1.359859140000000 ]- # 7 (O) - [ -2.040842273532133, 0.499442673489367, -0.350338134030536 ] - [ 0.506839973888026, -1.694574346467867, 0.244633871748343 ] - [ -0.412070498193343, 0.276059360990405, -1.359859140000000 ]- # 8 (O) - [ -2.216874496245146, -0.405207722026803, 0.387028214030536 ] - [ -0.397810422997368, -1.518542123754854, 0.181084788169762 ] - [ 0.445109669297973, 0.218833839009595, -1.359859140000000 ]- # 9 (Al) - [ 2.646387310000000, 0.189932540000000, 0.000000000000000 ] - [ -0.189932540000000, 2.646387310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.658110760000000 ]- # 10 (Al) - [ 2.646387309733816, -0.189932539538957, 0.000000000000000 ] - 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